Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13844. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exo unfrezz 3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.47141 -1.23919 0.19558 C -1.35339 -1.41447 -0.54766 C -0.45986 -0.30322 -0.85955 C -0.80316 1.01443 -0.32592 C -2.01238 1.12939 0.48796 C -2.81273 0.0654 0.72695 H 1.25671 0.25401 -2.0486 H -3.14242 -2.0685 0.42067 H -1.08076 -2.39473 -0.93866 C 0.73557 -0.53019 -1.5057 C 0.0381 2.07835 -0.4666 H -2.24489 2.11653 0.8888 H -3.71938 0.15008 1.32259 H -0.09563 3.00016 0.0858 O 1.78097 1.13258 0.50913 S 2.07032 -0.26813 0.26443 O 1.83038 -1.40443 1.09796 H 0.99521 -1.52044 -1.86646 H 0.85093 2.12476 -1.18213 Add virtual bond connecting atoms C10 and S16 Dist= 4.22D+00. Add virtual bond connecting atoms C11 and O15 Dist= 4.18D+00. Add virtual bond connecting atoms H19 and O15 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3539 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4494 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4625 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3777 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4621 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3636 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3527 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.2324 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.21 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4511 calculate D2E/DX2 analytically ! ! R20 R(15,19) 2.1702 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4295 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8124 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5396 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6472 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.617 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3241 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0589 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6627 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.395 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5502 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9099 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.3656 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.418 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7244 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8794 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3946 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2571 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8364 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9046 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1039 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 97.3293 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 120.9128 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 91.4149 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 112.1808 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 103.1571 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.3661 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 96.1475 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 124.3438 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 103.6775 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 113.1347 calculate D2E/DX2 analytically ! ! A30 A(11,15,16) 119.7293 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 113.2879 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.3429 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 105.5857 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 129.4569 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8576 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.0606 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4718 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.6101 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1467 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6584 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.5364 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0247 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7532 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6757 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.1683 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.2458 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.2865 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9525 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.5494 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.1166 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.6809 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -104.9987 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 5.1533 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -28.6765 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 67.6439 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 177.7959 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.2804 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.1709 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -175.009 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.4423 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -167.2381 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -56.7611 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 17.607 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 6.2705 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 116.7475 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -168.8844 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2296 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.279 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.242 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.2494 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -64.2444 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 70.2755 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 58.383 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -167.0971 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) 171.5617 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) -53.9184 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 39.5394 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 165.0145 calculate D2E/DX2 analytically ! ! D45 D(11,15,16,10) 14.2529 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,17) -102.9359 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,10) -17.0346 calculate D2E/DX2 analytically ! ! D48 D(19,15,16,17) -134.2234 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 -2.471414 -1.239194 0.195578 2 6 0 -1.353391 -1.414470 -0.547660 3 6 0 -0.459860 -0.303217 -0.859549 4 6 0 -0.803161 1.014431 -0.325920 5 6 0 -2.012378 1.129388 0.487961 6 6 0 -2.812731 0.065400 0.726945 7 1 0 1.256711 0.254005 -2.048599 8 1 0 -3.142424 -2.068496 0.420666 9 1 0 -1.080763 -2.394726 -0.938658 10 6 0 0.735570 -0.530186 -1.505696 11 6 0 0.038104 2.078351 -0.466596 12 1 0 -2.244892 2.116534 0.888800 13 1 0 -3.719375 0.150080 1.322593 14 1 0 -0.095625 3.000161 0.085795 15 8 0 1.780965 1.132578 0.509134 16 16 0 2.070317 -0.268130 0.264429 17 8 0 1.830376 -1.404430 1.097960 18 1 0 0.995206 -1.520441 -1.866460 19 1 0 0.850927 2.124757 -1.182127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353920 0.000000 3 C 2.456765 1.459642 0.000000 4 C 2.851991 2.500296 1.462468 0.000000 5 C 2.430305 2.824533 2.505684 1.462130 0.000000 6 C 1.449418 2.438095 2.861616 2.459178 1.352682 7 H 4.600531 3.442275 2.161239 2.790868 4.229347 8 H 1.090257 2.136830 3.457067 3.941317 3.392344 9 H 2.134398 1.090003 2.183160 3.474890 3.914400 10 C 3.698888 2.462428 1.377706 2.478993 3.778898 11 C 4.212156 3.760669 2.464599 1.363614 2.452792 12 H 3.434062 3.914867 3.478255 2.183750 1.090501 13 H 2.181204 3.397579 3.948628 3.459625 2.137637 14 H 4.860921 4.633811 3.455235 2.147845 2.708407 15 O 4.879175 4.174740 2.992674 2.718268 3.793403 16 S 4.644892 3.700724 2.768818 3.201617 4.321044 17 O 4.398522 3.583928 3.207755 3.848875 4.643177 18 H 4.043335 2.695621 2.147725 3.468856 4.648704 19 H 4.924651 4.217546 2.777999 2.168391 3.460992 6 7 8 9 10 6 C 0.000000 7 H 4.929460 0.000000 8 H 2.180829 5.553708 0.000000 9 H 3.438919 3.702908 2.490910 0.000000 10 C 4.234365 1.086870 4.595226 2.664040 0.000000 11 C 3.688329 2.704806 5.300880 4.634989 2.893208 12 H 2.134429 4.935438 4.305716 5.004624 4.649935 13 H 1.088104 6.011420 2.463417 4.307153 5.320575 14 H 4.050501 3.731732 5.923378 5.578961 3.960692 15 O 4.721054 2.754765 5.873198 4.767333 2.813747 16 S 4.916230 2.506926 5.517100 3.987372 2.232390 17 O 4.884311 3.602823 5.062455 3.688256 2.956675 18 H 4.872476 1.802836 4.759337 2.436152 1.085434 19 H 4.616048 2.101225 6.008258 4.921019 2.677074 11 12 13 14 15 11 C 0.000000 12 H 2.655302 0.000000 13 H 4.586728 2.495840 0.000000 14 H 1.082937 2.458651 4.773279 0.000000 15 O 2.210000 4.161711 5.646305 2.681170 0.000000 16 S 3.189085 4.969657 5.900436 3.924913 1.451064 17 O 4.217800 5.389689 5.767729 4.912675 2.604912 18 H 3.978312 5.596184 5.931945 5.043516 3.646831 19 H 1.083891 3.724634 5.573207 1.808292 2.170197 16 17 18 19 16 S 0.000000 17 O 1.429519 0.000000 18 H 2.695336 3.082005 0.000000 19 H 3.050466 4.314311 3.711684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471414 -1.239194 -0.195578 2 6 0 1.353391 -1.414470 0.547660 3 6 0 0.459860 -0.303217 0.859549 4 6 0 0.803161 1.014431 0.325920 5 6 0 2.012378 1.129388 -0.487961 6 6 0 2.812731 0.065400 -0.726945 7 1 0 -1.256711 0.254005 2.048599 8 1 0 3.142424 -2.068496 -0.420666 9 1 0 1.080763 -2.394726 0.938658 10 6 0 -0.735570 -0.530186 1.505696 11 6 0 -0.038104 2.078351 0.466596 12 1 0 2.244892 2.116534 -0.888800 13 1 0 3.719375 0.150080 -1.322593 14 1 0 0.095625 3.000161 -0.085795 15 8 0 -1.780965 1.132578 -0.509134 16 16 0 -2.070317 -0.268130 -0.264429 17 8 0 -1.830376 -1.404430 -1.097960 18 1 0 -0.995206 -1.520441 1.866460 19 1 0 -0.850927 2.124757 1.182127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6698925 0.8129031 0.6810760 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.670295708940 -2.341736981364 -0.369588771721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.557538444152 -2.672960717766 1.034927499833 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.869009464772 -0.572996962328 1.624312293692 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 1.517754219554 1.916996927534 0.615899627127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.802843174632 2.134234281380 -0.922112567632 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 5.315291248228 0.123588423384 -1.373726877774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.374839662091 0.479999861298 3.871291152000 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 5.938320914605 -3.908890583560 -0.794943447520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.042346274564 -4.525376121960 1.773806638339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.390025826219 -1.001906318553 2.845353165278 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.072006329584 3.927514280541 0.881738740597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.242230869517 3.999669895088 -1.679588501012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.028600100774 0.283610512384 -2.499338469375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.180704775034 5.669482738906 -0.162128967674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.365536223749 2.140262172748 -0.962123739044 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.912332136053 -0.506692364947 -0.499698305696 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.458909257653 -2.653988148555 -2.074843618966 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.880666673006 -2.873217093202 3.527098323882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.608019198193 4.015208839682 2.233896370186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9647717753 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) = -0.474973481937E-02 A.U. after 22 cycles NFock= 21 Conv=0.30D-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=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=4.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.56D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.11D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.52D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.65D-08 Max=2.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.15D-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 -- -1.16403 -1.09868 -1.07566 -1.01835 -0.99300 Alpha occ. eigenvalues -- -0.90587 -0.84909 -0.77570 -0.74452 -0.71252 Alpha occ. eigenvalues -- -0.63509 -0.61260 -0.59390 -0.56183 -0.53954 Alpha occ. eigenvalues -- -0.53455 -0.52944 -0.51541 -0.51021 -0.49811 Alpha occ. eigenvalues -- -0.47974 -0.45570 -0.43620 -0.43360 -0.42061 Alpha occ. eigenvalues -- -0.40285 -0.38224 -0.34369 -0.30911 Alpha virt. eigenvalues -- -0.04218 -0.00259 0.02524 0.03064 0.04627 Alpha virt. eigenvalues -- 0.09098 0.10545 0.13753 0.14005 0.15470 Alpha virt. eigenvalues -- 0.16615 0.17754 0.18514 0.19153 0.20384 Alpha virt. eigenvalues -- 0.20560 0.21102 0.21276 0.21335 0.22060 Alpha virt. eigenvalues -- 0.22194 0.22418 0.22963 0.28751 0.29656 Alpha virt. eigenvalues -- 0.30340 0.30714 0.33883 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16403 -1.09868 -1.07566 -1.01835 -0.99300 1 1 C 1S 0.02211 0.30435 -0.12471 0.37145 -0.16677 2 1PX -0.01146 -0.07837 0.02472 -0.01016 0.09270 3 1PY 0.00711 0.08190 -0.02806 0.06803 0.07216 4 1PZ 0.00444 0.02974 -0.00892 -0.00886 -0.07569 5 2 C 1S 0.04604 0.32525 -0.11189 0.14230 -0.36832 6 1PX -0.01660 0.01722 -0.02102 0.15744 0.03514 7 1PY 0.01960 0.10978 -0.02597 -0.01494 -0.02066 8 1PZ 0.00058 -0.03651 0.01947 -0.09249 -0.01652 9 3 C 1S 0.11590 0.39335 -0.05710 -0.27833 -0.29945 10 1PX -0.03915 0.04862 -0.04210 0.14860 0.04706 11 1PY 0.00689 0.03032 0.02143 -0.08513 0.18655 12 1PZ -0.00973 -0.04603 0.01812 -0.05807 -0.06069 13 4 C 1S 0.07768 0.39448 -0.04015 -0.27312 0.30424 14 1PX -0.02515 0.01807 -0.04553 0.16376 0.04411 15 1PY -0.01967 -0.06462 0.02756 -0.04973 0.18911 16 1PZ 0.00634 -0.00615 0.01293 -0.07930 -0.08515 17 5 C 1S 0.02815 0.32757 -0.09861 0.14994 0.37830 18 1PX -0.01200 -0.03644 -0.00960 0.12702 -0.03574 19 1PY -0.00873 -0.09619 0.03902 -0.11554 0.01749 20 1PZ 0.00771 0.04733 -0.00541 -0.04959 0.01864 21 6 C 1S 0.01886 0.30052 -0.11917 0.36787 0.16630 22 1PX -0.01037 -0.10087 0.03133 -0.04276 -0.04226 23 1PY 0.00002 0.00112 0.00505 -0.04358 0.13779 24 1PZ 0.00582 0.06322 -0.02135 0.03812 -0.00721 25 7 H 1S 0.05334 0.06950 0.02377 -0.14128 -0.09298 26 8 H 1S 0.00478 0.08785 -0.03958 0.14191 -0.06757 27 9 H 1S 0.01687 0.09851 -0.03526 0.03391 -0.16750 28 10 C 1S 0.12093 0.18110 0.00981 -0.31701 -0.30062 29 1PX -0.00009 0.09077 -0.01925 -0.07765 -0.09246 30 1PY 0.01544 0.02897 0.02601 -0.04838 0.03377 31 1PZ -0.05421 -0.04569 0.00333 0.03989 0.03649 32 11 C 1S 0.04873 0.19983 0.03129 -0.32626 0.32187 33 1PX 0.00045 0.05654 -0.02587 -0.03798 0.09144 34 1PY -0.03045 -0.08717 -0.00747 0.08770 -0.04117 35 1PZ 0.00064 -0.00758 0.00181 -0.01563 -0.03717 36 12 H 1S 0.00788 0.10184 -0.02878 0.03722 0.17568 37 13 H 1S 0.00387 0.08590 -0.03732 0.13907 0.06636 38 14 H 1S 0.01222 0.06669 0.00961 -0.11207 0.14788 39 15 O 1S 0.39965 0.05043 0.60262 0.17349 0.03379 40 1PX -0.02443 0.01946 -0.03926 -0.05313 0.01505 41 1PY -0.23896 0.00648 -0.17685 -0.06790 0.00831 42 1PZ 0.02306 0.02442 0.05662 -0.02333 -0.00073 43 16 S 1S 0.62520 -0.08579 0.03975 0.04233 -0.00172 44 1PX 0.12316 0.01860 0.01627 -0.03607 -0.02157 45 1PY 0.01223 0.09569 0.44754 0.08547 -0.00106 46 1PZ -0.17907 0.08559 0.09614 -0.06590 -0.05527 47 1D 0 -0.02780 -0.00051 -0.02992 -0.01167 -0.00238 48 1D+1 -0.01013 0.00664 0.00645 -0.00619 -0.00556 49 1D-1 0.04021 -0.02161 -0.06408 -0.00771 0.00786 50 1D+2 -0.08206 0.01549 -0.01932 -0.02125 -0.00756 51 1D-2 0.00401 0.00756 0.03473 0.00532 0.00153 52 17 O 1S 0.45725 -0.21330 -0.52856 -0.01869 0.06703 53 1PX -0.02615 0.02138 0.03587 -0.00914 -0.01085 54 1PY 0.22590 -0.06786 -0.10964 0.01154 0.01745 55 1PZ 0.13898 -0.04416 -0.10963 -0.01465 -0.00144 56 18 H 1S 0.04344 0.05757 -0.00708 -0.10996 -0.13858 57 19 H 1S 0.02896 0.07555 0.03186 -0.14458 0.09788 6 7 8 9 10 O O O O O Eigenvalues -- -0.90587 -0.84909 -0.77570 -0.74452 -0.71252 1 1 C 1S 0.29173 0.28747 0.09478 -0.16710 0.17353 2 1PX -0.09846 0.17035 0.15331 -0.00253 0.04240 3 1PY -0.13979 0.03502 0.14447 0.10990 -0.12051 4 1PZ 0.09703 -0.11691 -0.12973 -0.02287 0.00584 5 2 C 1S 0.28511 -0.19201 -0.29766 0.07912 -0.11539 6 1PX 0.15675 0.12877 0.02043 -0.17443 0.16621 7 1PY -0.05728 -0.08603 0.19035 0.06215 -0.06917 8 1PZ -0.08110 -0.06556 -0.05524 0.10346 -0.07945 9 3 C 1S -0.12301 -0.19640 0.21605 0.16144 -0.11470 10 1PX 0.15499 -0.21948 0.02770 0.03931 -0.08515 11 1PY 0.01391 0.01439 0.29778 -0.13721 0.11959 12 1PZ -0.08545 0.11857 -0.07809 0.04179 0.06464 13 4 C 1S 0.12140 -0.18889 0.20496 -0.17862 0.13829 14 1PX -0.12948 -0.17169 -0.12105 -0.10205 0.11508 15 1PY 0.14225 0.16283 -0.25625 -0.03173 0.02852 16 1PZ 0.03699 0.05747 0.14871 0.07069 -0.07445 17 5 C 1S -0.29973 -0.17633 -0.28980 -0.07129 0.10247 18 1PX -0.14456 0.13559 -0.05250 0.17865 -0.16205 19 1PY 0.07829 -0.04511 -0.17467 -0.07826 0.09315 20 1PZ 0.06916 -0.07909 0.07919 -0.09528 0.08346 21 6 C 1S -0.27659 0.28950 0.12095 0.18693 -0.16835 22 1PX 0.02095 0.11230 0.05774 0.07059 -0.06902 23 1PY -0.20372 -0.16672 -0.22578 0.08094 -0.07545 24 1PZ 0.03624 -0.03132 0.02062 -0.06407 0.06423 25 7 H 1S -0.13896 0.20464 -0.07545 -0.10945 0.17152 26 8 H 1S 0.14451 0.18815 0.04990 -0.12377 0.15143 27 9 H 1S 0.11732 -0.07111 -0.25106 0.05084 -0.05640 28 10 C 1S -0.33709 0.30669 -0.16211 -0.09413 0.23302 29 1PX -0.02457 -0.10097 0.09609 0.18082 -0.07869 30 1PY 0.00529 0.02805 0.13728 -0.03138 0.00883 31 1PZ 0.00656 0.05821 -0.08084 -0.01971 0.14735 32 11 C 1S 0.35926 0.28664 -0.14551 0.16802 -0.18942 33 1PX 0.02169 -0.08512 0.00533 -0.14623 0.09028 34 1PY -0.00941 0.05984 -0.16995 0.10579 -0.11025 35 1PZ -0.00341 0.04392 0.05311 0.03132 -0.05492 36 12 H 1S -0.12532 -0.06702 -0.25102 -0.03039 0.05867 37 13 H 1S -0.13386 0.18630 0.06663 0.14457 -0.13724 38 14 H 1S 0.16204 0.14159 -0.16987 0.11611 -0.12335 39 15 O 1S 0.06197 -0.06739 0.00207 0.37934 0.34402 40 1PX 0.02370 0.04379 0.00318 0.06273 0.02670 41 1PY 0.02658 0.02828 -0.01059 0.22056 0.18674 42 1PZ 0.00023 0.05356 -0.01270 -0.03622 -0.04876 43 16 S 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52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07934 52 17 O 1S 0.00000 1.87589 53 1PX 0.00000 0.00000 1.65398 54 1PY 0.00000 0.00000 0.00000 1.46638 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64366 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82380 57 19 H 1S 0.00000 0.84414 Gross orbital populations: 1 1 1 C 1S 1.10908 2 1PX 0.99228 3 1PY 1.01487 4 1PZ 0.94045 5 2 C 1S 1.11259 6 1PX 1.01316 7 1PY 1.06327 8 1PZ 1.05306 9 3 C 1S 1.09264 10 1PX 0.89792 11 1PY 0.93581 12 1PZ 0.88413 13 4 C 1S 1.08757 14 1PX 1.00194 15 1PY 0.98099 16 1PZ 1.04885 17 5 C 1S 1.11024 18 1PX 0.96420 19 1PY 1.04636 20 1PZ 0.96464 21 6 C 1S 1.10637 22 1PX 1.06301 23 1PY 0.98371 24 1PZ 1.05080 25 7 H 1S 0.82280 26 8 H 1S 0.85623 27 9 H 1S 0.83657 28 10 C 1S 1.12964 29 1PX 1.08679 30 1PY 1.17525 31 1PZ 1.13722 32 11 C 1S 1.13719 33 1PX 0.96644 34 1PY 1.02997 35 1PZ 0.99064 36 12 H 1S 0.85457 37 13 H 1S 0.84559 38 14 H 1S 0.85155 39 15 O 1S 1.88494 40 1PX 1.63700 41 1PY 1.41664 42 1PZ 1.72458 43 16 S 1S 1.86543 44 1PX 0.83133 45 1PY 0.76564 46 1PZ 0.85583 47 1D 0 0.07239 48 1D+1 0.01541 49 1D-1 0.11765 50 1D+2 0.18760 51 1D-2 0.07934 52 17 O 1S 1.87589 53 1PX 1.65398 54 1PY 1.46638 55 1PZ 1.64366 56 18 H 1S 0.82380 57 19 H 1S 0.84414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242091 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203894 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822802 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856228 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836568 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.528901 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.124237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854571 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845591 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851555 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.663160 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.790601 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.639917 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823798 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844144 Mulliken charges: 1 1 C -0.056671 2 C -0.242091 3 C 0.189504 4 C -0.119346 5 C -0.085429 6 C -0.203894 7 H 0.177198 8 H 0.143772 9 H 0.163432 10 C -0.528901 11 C -0.124237 12 H 0.145429 13 H 0.154409 14 H 0.148445 15 O -0.663160 16 S 1.209399 17 O -0.639917 18 H 0.176202 19 H 0.155856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087102 2 C -0.078659 3 C 0.189504 4 C -0.119346 5 C 0.060001 6 C -0.049485 10 C -0.175501 11 C 0.180063 15 O -0.663160 16 S 1.209399 17 O -0.639917 APT charges: 1 1 C -0.056671 2 C -0.242091 3 C 0.189504 4 C -0.119346 5 C -0.085429 6 C -0.203894 7 H 0.177198 8 H 0.143772 9 H 0.163432 10 C -0.528901 11 C -0.124237 12 H 0.145429 13 H 0.154409 14 H 0.148445 15 O -0.663160 16 S 1.209399 17 O -0.639917 18 H 0.176202 19 H 0.155856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087102 2 C -0.078659 3 C 0.189504 4 C -0.119346 5 C 0.060001 6 C -0.049485 10 C -0.175501 11 C 0.180063 15 O -0.663160 16 S 1.209399 17 O -0.639917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8979 Y= 1.3054 Z= 2.8056 Tot= 3.2221 N-N= 3.409647717753D+02 E-N=-6.105006183853D+02 KE=-3.437475153393D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164032 -0.915598 2 O -1.098681 -1.090320 3 O -1.075657 -0.879696 4 O -1.018352 -1.013104 5 O -0.993003 -1.004344 6 O -0.905872 -0.910893 7 O -0.849088 -0.860306 8 O -0.775701 -0.777720 9 O -0.744515 -0.679974 10 O -0.712525 -0.663414 11 O -0.635089 -0.624024 12 O -0.612598 -0.581185 13 O -0.593901 -0.609745 14 O -0.561835 -0.461674 15 O -0.539540 -0.435238 16 O -0.534545 -0.446505 17 O -0.529437 -0.515012 18 O -0.515406 -0.438095 19 O -0.510211 -0.487428 20 O -0.498106 -0.482268 21 O -0.479739 -0.447202 22 O -0.455700 -0.445210 23 O -0.436203 -0.420092 24 O -0.433603 -0.342357 25 O -0.420613 -0.278655 26 O -0.402847 -0.375957 27 O -0.382239 -0.371923 28 O -0.343685 -0.311163 29 O -0.309112 -0.318273 30 V -0.042177 -0.291108 31 V -0.002595 -0.189936 32 V 0.025237 -0.157183 33 V 0.030640 -0.269090 34 V 0.046268 -0.169216 35 V 0.090976 -0.231607 36 V 0.105454 -0.039881 37 V 0.137529 -0.216905 38 V 0.140051 -0.211229 39 V 0.154695 -0.231413 40 V 0.166145 -0.198079 41 V 0.177540 -0.208078 42 V 0.185137 -0.209704 43 V 0.191529 -0.210877 44 V 0.203838 -0.226416 45 V 0.205604 -0.236831 46 V 0.211016 -0.243367 47 V 0.212763 -0.241517 48 V 0.213346 -0.257733 49 V 0.220596 -0.220358 50 V 0.221944 -0.228426 51 V 0.224175 -0.233147 52 V 0.229633 -0.238753 53 V 0.287506 -0.067534 54 V 0.296561 -0.120744 55 V 0.303402 -0.094799 56 V 0.307144 -0.103740 57 V 0.338834 -0.038203 Total kinetic energy from orbitals=-3.437475153393D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.283 -5.248 125.928 -18.220 1.035 48.060 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 -0.000055422 0.000046509 0.000057988 2 6 0.000064204 0.000024678 -0.000047278 3 6 -0.000006757 -0.000033583 0.000019657 4 6 -0.000065811 -0.000095305 0.000025799 5 6 -0.000000126 0.000071551 0.000009208 6 6 0.000000203 -0.000085639 -0.000024596 7 1 0.000007916 -0.000002503 0.000000426 8 1 0.000008434 -0.000010408 -0.000006884 9 1 -0.000023417 -0.000003545 -0.000009785 10 6 -0.003773278 -0.000777160 -0.005071601 11 6 0.000860863 -0.000436466 0.000409681 12 1 0.000002449 -0.000010184 0.000001145 13 1 -0.000006074 0.000014804 0.000011228 14 1 0.000009274 0.000020219 -0.000002647 15 8 -0.000783136 0.000459755 -0.000412577 16 16 0.003773362 0.000783917 0.005066307 17 8 0.000007986 0.000016120 -0.000026611 18 1 -0.000031858 0.000002160 -0.000012184 19 1 0.000011189 0.000015079 0.000012722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005071601 RMS 0.001208350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005810378 RMS 0.000605309 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01627 0.00291 0.00560 0.00826 0.01042 Eigenvalues --- 0.01229 0.01399 0.01603 0.01918 0.02060 Eigenvalues --- 0.02141 0.02294 0.02348 0.02804 0.02997 Eigenvalues --- 0.03050 0.03150 0.04269 0.04637 0.05147 Eigenvalues --- 0.05753 0.06523 0.06620 0.08526 0.10342 Eigenvalues --- 0.10922 0.10962 0.11107 0.11176 0.13802 Eigenvalues --- 0.14775 0.14974 0.16466 0.23922 0.25941 Eigenvalues --- 0.26135 0.26226 0.27166 0.27285 0.27718 Eigenvalues --- 0.28009 0.32015 0.36700 0.39357 0.41880 Eigenvalues --- 0.44363 0.50672 0.60280 0.63777 0.64518 Eigenvalues --- 0.70972 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.70046 -0.39358 0.27515 0.23630 -0.21088 R20 D17 A28 A22 D21 1 -0.15556 -0.15477 -0.10622 0.09725 -0.09583 RFO step: Lambda0=1.922479318D-04 Lambda=-1.35581099D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03900115 RMS(Int)= 0.00088343 Iteration 2 RMS(Cart)= 0.00084803 RMS(Int)= 0.00024964 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00024964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55854 0.00006 0.00000 -0.00003 -0.00004 2.55850 R2 2.73900 -0.00003 0.00000 -0.00103 -0.00106 2.73795 R3 2.06029 0.00000 0.00000 -0.00022 -0.00022 2.06007 R4 2.75832 -0.00002 0.00000 0.00187 0.00188 2.76021 R5 2.05981 0.00000 0.00000 -0.00068 -0.00068 2.05912 R6 2.76366 0.00003 0.00000 -0.00294 -0.00272 2.76095 R7 2.60349 -0.00007 0.00000 -0.00681 -0.00677 2.59672 R8 2.76302 0.00002 0.00000 -0.00366 -0.00365 2.75938 R9 2.57686 0.00021 0.00000 0.00687 0.00704 2.58389 R10 2.55620 0.00004 0.00000 0.00127 0.00126 2.55746 R11 2.06075 -0.00001 0.00000 -0.00022 -0.00022 2.06052 R12 2.05622 0.00001 0.00000 -0.00042 -0.00042 2.05580 R13 2.05389 0.00000 0.00000 -0.00548 -0.00548 2.04841 R14 4.21861 0.00581 0.00000 0.15203 0.15186 4.37047 R15 2.05117 -0.00001 0.00000 -0.00508 -0.00508 2.04609 R16 2.04645 0.00001 0.00000 0.00025 0.00025 2.04671 R17 4.17629 -0.00051 0.00000 -0.18132 -0.18150 3.99480 R18 2.04826 -0.00002 0.00000 0.00077 0.00108 2.04934 R19 2.74211 0.00004 0.00000 0.00028 0.00010 2.74222 R20 4.10108 0.00000 0.00000 -0.01820 -0.01815 4.08293 R21 2.70140 -0.00003 0.00000 -0.00619 -0.00619 2.69521 A1 2.10857 0.00001 0.00000 0.00011 0.00011 2.10869 A2 2.12127 -0.00002 0.00000 -0.00024 -0.00024 2.12103 A3 2.05333 0.00001 0.00000 0.00013 0.00013 2.05346 A4 2.12262 0.00000 0.00000 -0.00026 -0.00023 2.12238 A5 2.11750 -0.00002 0.00000 0.00068 0.00067 2.11817 A6 2.04306 0.00001 0.00000 -0.00042 -0.00044 2.04263 A7 2.05360 -0.00001 0.00000 -0.00136 -0.00141 2.05219 A8 2.10129 0.00014 0.00000 0.00141 0.00128 2.10257 A9 2.12145 -0.00012 0.00000 -0.00029 -0.00010 2.12135 A10 2.05792 0.00001 0.00000 0.00247 0.00237 2.06029 A11 2.11823 0.00013 0.00000 -0.00523 -0.00493 2.11330 A12 2.10169 -0.00014 0.00000 0.00158 0.00132 2.10301 A13 2.12449 -0.00001 0.00000 -0.00066 -0.00062 2.12387 A14 2.03993 0.00001 0.00000 0.00114 0.00112 2.04105 A15 2.11874 0.00000 0.00000 -0.00050 -0.00053 2.11821 A16 2.09888 0.00000 0.00000 -0.00038 -0.00038 2.09850 A17 2.05663 0.00001 0.00000 0.00068 0.00067 2.05731 A18 2.12764 -0.00002 0.00000 -0.00029 -0.00029 2.12735 A19 2.13111 0.00001 0.00000 0.01154 0.01023 2.14134 A20 1.69872 -0.00043 0.00000 -0.03024 -0.02976 1.66895 A21 2.11033 0.00006 0.00000 0.00810 0.00779 2.11812 A22 1.59549 -0.00011 0.00000 -0.03848 -0.03838 1.55711 A23 1.95792 -0.00002 0.00000 0.00513 0.00480 1.96272 A24 1.80043 0.00045 0.00000 0.01254 0.01246 1.81289 A25 2.13569 0.00001 0.00000 -0.00179 -0.00198 2.13371 A26 1.67809 0.00052 0.00000 0.02141 0.02172 1.69981 A27 2.17021 -0.00007 0.00000 -0.00408 -0.00446 2.16575 A28 1.80951 -0.00061 0.00000 -0.05874 -0.05905 1.75047 A29 1.97457 0.00005 0.00000 0.00313 0.00300 1.97758 A30 2.08967 0.00038 0.00000 0.02665 0.02600 2.11567 A31 1.97725 0.00027 0.00000 0.00841 0.00940 1.98665 A32 1.69895 -0.00062 0.00000 -0.01854 -0.01872 1.68023 A33 1.84282 0.00021 0.00000 -0.00490 -0.00457 1.83824 A34 2.25945 0.00016 0.00000 0.01524 0.01508 2.27453 D1 -0.01497 0.00001 0.00000 -0.00002 0.00001 -0.01496 D2 3.12520 0.00010 0.00000 0.00241 0.00248 3.12768 D3 3.13237 -0.00004 0.00000 -0.00009 -0.00010 3.13227 D4 -0.01065 0.00005 0.00000 0.00234 0.00237 -0.00828 D5 -0.00256 -0.00007 0.00000 0.00359 0.00357 0.00101 D6 -3.13563 -0.00003 0.00000 0.00268 0.00264 -3.13299 D7 3.13350 -0.00002 0.00000 0.00366 0.00367 3.13718 D8 0.00043 0.00002 0.00000 0.00274 0.00275 0.00318 D9 0.01315 0.00012 0.00000 -0.00873 -0.00871 0.00443 D10 3.03121 0.00017 0.00000 -0.01097 -0.01082 3.02039 D11 -3.12708 0.00003 0.00000 -0.01107 -0.01108 -3.13816 D12 -0.10901 0.00009 0.00000 -0.01330 -0.01319 -0.12220 D13 0.00500 -0.00019 0.00000 0.01372 0.01367 0.01867 D14 3.03604 -0.00019 0.00000 0.00172 0.00172 3.03776 D15 -3.01155 -0.00027 0.00000 0.01586 0.01570 -2.99585 D16 0.01949 -0.00027 0.00000 0.00386 0.00375 0.02323 D17 2.76950 -0.00007 0.00000 0.02559 0.02567 2.79518 D18 -1.83257 -0.00048 0.00000 -0.03770 -0.03776 -1.87034 D19 0.08994 -0.00020 0.00000 -0.04024 -0.04031 0.04963 D20 -0.50050 -0.00001 0.00000 0.02320 0.02339 -0.47711 D21 1.18061 -0.00041 0.00000 -0.04009 -0.04004 1.14056 D22 3.10312 -0.00013 0.00000 -0.04263 -0.04259 3.06053 D23 -0.02235 0.00015 0.00000 -0.01078 -0.01073 -0.03307 D24 3.12712 0.00006 0.00000 -0.00807 -0.00804 3.11908 D25 -3.05448 0.00013 0.00000 0.00155 0.00157 -3.05292 D26 0.09499 0.00005 0.00000 0.00427 0.00425 0.09924 D27 -2.91886 -0.00027 0.00000 0.01748 0.01733 -2.90152 D28 -0.99067 -0.00064 0.00000 -0.04035 -0.04066 -1.03133 D29 0.30730 -0.00001 0.00000 0.05990 0.05973 0.36703 D30 0.10944 -0.00026 0.00000 0.00522 0.00514 0.11458 D31 2.03763 -0.00063 0.00000 -0.05261 -0.05285 1.98477 D32 -2.94759 0.00000 0.00000 0.04764 0.04754 -2.90005 D33 0.02146 -0.00002 0.00000 0.00204 0.00201 0.02347 D34 -3.12901 -0.00005 0.00000 0.00300 0.00297 -3.12604 D35 -3.12836 0.00007 0.00000 -0.00079 -0.00079 -3.12915 D36 0.00435 0.00004 0.00000 0.00017 0.00018 0.00453 D37 -1.12128 0.00006 0.00000 0.00941 0.00909 -1.11219 D38 1.22654 0.00002 0.00000 0.01486 0.01459 1.24113 D39 1.01898 0.00000 0.00000 0.01125 0.01174 1.03072 D40 -2.91639 -0.00004 0.00000 0.01670 0.01724 -2.89915 D41 2.99432 0.00001 0.00000 0.00796 0.00794 3.00225 D42 -0.94105 -0.00003 0.00000 0.01341 0.01344 -0.92761 D43 0.69009 -0.00012 0.00000 0.00633 0.00653 0.69662 D44 2.88005 -0.00010 0.00000 -0.00550 -0.00553 2.87452 D45 0.24876 -0.00011 0.00000 -0.00200 -0.00234 0.24642 D46 -1.79657 0.00012 0.00000 0.01466 0.01442 -1.78216 D47 -0.29731 -0.00020 0.00000 -0.01842 -0.01796 -0.31527 D48 -2.34264 0.00002 0.00000 -0.00176 -0.00120 -2.34384 Item Value Threshold Converged? Maximum Force 0.005810 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.125193 0.001800 NO RMS Displacement 0.039086 0.001200 NO Predicted change in Energy=-6.308452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480394 -1.241165 0.181628 2 6 0 -1.373657 -1.418890 -0.577707 3 6 0 -0.468504 -0.313618 -0.881902 4 6 0 -0.795383 0.999601 -0.331253 5 6 0 -1.987620 1.116581 0.503654 6 6 0 -2.797824 0.058258 0.738342 7 1 0 1.264585 0.235808 -2.050959 8 1 0 -3.159680 -2.065153 0.400766 9 1 0 -1.119607 -2.394947 -0.990125 10 6 0 0.719354 -0.544778 -1.532884 11 6 0 0.061794 2.055991 -0.468712 12 1 0 -2.202673 2.099911 0.922877 13 1 0 -3.694534 0.145074 1.348145 14 1 0 -0.047495 2.967551 0.105881 15 8 0 1.721899 1.188476 0.511225 16 16 0 2.062242 -0.209131 0.319901 17 8 0 1.833424 -1.338181 1.160771 18 1 0 0.991179 -1.535638 -1.874415 19 1 0 0.835055 2.116645 -1.226638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353899 0.000000 3 C 2.457466 1.460638 0.000000 4 C 2.850147 2.498847 1.461029 0.000000 5 C 2.430123 2.823987 2.504585 1.460199 0.000000 6 C 1.448859 2.437663 2.861679 2.457626 1.353350 7 H 4.603343 3.445115 2.161518 2.790024 4.228315 8 H 1.090140 2.136572 3.457678 3.939348 3.392306 9 H 2.134469 1.089641 2.183478 3.473066 3.913522 10 C 3.696335 2.461123 1.374125 2.474561 3.772971 11 C 4.213894 3.761276 2.463126 1.367336 2.455216 12 H 3.433565 3.914202 3.477023 2.182657 1.090382 13 H 2.180953 3.397258 3.948516 3.457697 2.137884 14 H 4.861896 4.633235 3.452395 2.150175 2.710793 15 O 4.865291 4.191252 2.999159 2.661231 3.710223 16 S 4.660446 3.751616 2.803556 3.170341 4.265286 17 O 4.424608 3.648861 3.243626 3.821254 4.588903 18 H 4.045472 2.699542 2.146879 3.464186 4.643567 19 H 4.924460 4.218949 2.779260 2.169754 3.458545 6 7 8 9 10 6 C 0.000000 7 H 4.931013 0.000000 8 H 2.180314 5.556932 0.000000 9 H 3.438346 3.705484 2.491032 0.000000 10 C 4.229971 1.083972 4.593195 2.664486 0.000000 11 C 3.691251 2.695047 5.302614 4.634482 2.885974 12 H 2.134620 4.933605 4.305370 5.003634 4.643639 13 H 1.087882 6.012903 2.463473 4.306909 5.315885 14 H 4.053184 3.719668 5.924589 5.577369 3.950958 15 O 4.664425 2.771551 5.867547 4.813432 2.861406 16 S 4.885369 2.540709 5.542547 4.076533 2.312751 17 O 4.855609 3.621633 5.102664 3.803091 3.020995 18 H 4.870681 1.801094 4.763030 2.444544 1.082744 19 H 4.614749 2.097987 6.007810 4.922510 2.681483 11 12 13 14 15 11 C 0.000000 12 H 2.658244 0.000000 13 H 4.589398 2.495574 0.000000 14 H 1.083071 2.462738 4.776033 0.000000 15 O 2.113955 4.049992 5.579146 2.541686 0.000000 16 S 3.123216 4.887204 5.858603 3.819438 1.451118 17 O 4.161044 5.307273 5.726559 4.815597 2.611195 18 H 3.967311 5.589521 5.930058 5.027835 3.694052 19 H 1.084465 3.721356 5.570797 1.810675 2.160592 16 17 18 19 16 S 0.000000 17 O 1.426244 0.000000 18 H 2.778816 3.156060 0.000000 19 H 3.050739 4.316512 3.712568 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508930 -1.178665 -0.225569 2 6 0 1.417965 -1.402849 0.544223 3 6 0 0.484773 -0.330588 0.880186 4 6 0 0.765632 1.001506 0.349854 5 6 0 1.942846 1.168886 -0.497692 6 6 0 2.780671 0.139471 -0.762101 7 1 0 -1.248223 0.145949 2.080935 8 1 0 3.209218 -1.978047 -0.468449 9 1 0 1.198166 -2.393320 0.941679 10 6 0 -0.687123 -0.608617 1.541684 11 6 0 -0.120362 2.029358 0.517614 12 1 0 2.123366 2.165593 -0.901326 13 1 0 3.666356 0.263866 -1.381435 14 1 0 -0.045481 2.954019 -0.041348 15 8 0 -1.766961 1.130912 -0.457225 16 16 0 -2.063515 -0.279408 -0.287519 17 8 0 -1.812654 -1.385756 -1.151947 18 1 0 -0.925183 -1.613125 1.868221 19 1 0 -0.885052 2.053319 1.286208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585143 0.8124711 0.6890949 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1379820572 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exo unfrezz 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.013528 -0.002695 -0.010391 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539337296965E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 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 -0.000095466 0.000087461 0.000090878 2 6 0.000140092 0.000098172 -0.000099586 3 6 -0.000654090 0.000238963 0.000482588 4 6 -0.000576973 -0.000591302 -0.000084139 5 6 0.000173917 0.000051169 -0.000129354 6 6 -0.000054926 -0.000150282 -0.000002239 7 1 0.000078164 0.000057427 -0.000092916 8 1 0.000000100 0.000002800 -0.000001462 9 1 -0.000005422 0.000002586 -0.000012862 10 6 0.000101125 -0.000185547 -0.000717185 11 6 0.000716556 0.000152702 0.000269590 12 1 -0.000002544 -0.000003222 -0.000001687 13 1 0.000008154 -0.000002175 -0.000001544 14 1 -0.000162912 0.000163926 -0.000076564 15 8 -0.000108147 0.000643353 0.000055628 16 16 0.000609594 -0.000304749 0.000545475 17 8 0.000014503 -0.000135729 0.000064921 18 1 -0.000091075 -0.000139228 -0.000179486 19 1 -0.000090651 0.000013675 -0.000110056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717185 RMS 0.000267769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815155 RMS 0.000148196 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01599 0.00291 0.00567 0.00826 0.01042 Eigenvalues --- 0.01232 0.01390 0.01593 0.01916 0.02056 Eigenvalues --- 0.02141 0.02295 0.02349 0.02804 0.03000 Eigenvalues --- 0.03049 0.03151 0.04267 0.04619 0.05146 Eigenvalues --- 0.05751 0.06497 0.06589 0.08496 0.10341 Eigenvalues --- 0.10917 0.10955 0.11107 0.11173 0.13800 Eigenvalues --- 0.14775 0.14973 0.16465 0.23896 0.25940 Eigenvalues --- 0.26134 0.26226 0.27162 0.27281 0.27718 Eigenvalues --- 0.28009 0.32003 0.36689 0.39356 0.41876 Eigenvalues --- 0.44356 0.50670 0.60275 0.63764 0.64512 Eigenvalues --- 0.70970 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.69744 -0.39605 0.27493 0.23699 -0.21578 D17 R20 A28 A22 D21 1 -0.16079 -0.15666 -0.10189 0.09859 -0.09516 RFO step: Lambda0=7.535892735D-07 Lambda=-2.67544310D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437977 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55850 0.00008 0.00000 0.00020 0.00020 2.55870 R2 2.73795 -0.00012 0.00000 -0.00036 -0.00036 2.73759 R3 2.06007 0.00000 0.00000 -0.00005 -0.00005 2.06002 R4 2.76021 -0.00012 0.00000 -0.00006 -0.00006 2.76015 R5 2.05912 0.00000 0.00000 -0.00007 -0.00007 2.05906 R6 2.76095 -0.00023 0.00000 -0.00115 -0.00114 2.75980 R7 2.59672 0.00065 0.00000 0.00022 0.00022 2.59694 R8 2.75938 -0.00014 0.00000 -0.00090 -0.00090 2.75847 R9 2.58389 0.00061 0.00000 0.00183 0.00184 2.58573 R10 2.55746 0.00008 0.00000 0.00038 0.00038 2.55784 R11 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06051 R12 2.05580 -0.00001 0.00000 -0.00011 -0.00011 2.05569 R13 2.04841 0.00013 0.00000 -0.00044 -0.00044 2.04797 R14 4.37047 0.00082 0.00000 0.02176 0.02176 4.39223 R15 2.04609 0.00016 0.00000 -0.00011 -0.00011 2.04598 R16 2.04671 0.00011 0.00000 0.00036 0.00036 2.04706 R17 3.99480 0.00001 0.00000 -0.01806 -0.01806 3.97673 R18 2.04934 0.00002 0.00000 0.00009 0.00010 2.04944 R19 2.74222 0.00062 0.00000 0.00108 0.00108 2.74330 R20 4.08293 0.00002 0.00000 -0.00098 -0.00098 4.08194 R21 2.69521 0.00014 0.00000 -0.00066 -0.00066 2.69455 A1 2.10869 -0.00004 0.00000 -0.00006 -0.00006 2.10863 A2 2.12103 0.00002 0.00000 -0.00005 -0.00005 2.12097 A3 2.05346 0.00002 0.00000 0.00012 0.00012 2.05357 A4 2.12238 0.00001 0.00000 -0.00004 -0.00004 2.12234 A5 2.11817 0.00000 0.00000 -0.00001 -0.00002 2.11816 A6 2.04263 -0.00001 0.00000 0.00006 0.00006 2.04268 A7 2.05219 0.00002 0.00000 -0.00013 -0.00013 2.05205 A8 2.10257 -0.00002 0.00000 -0.00033 -0.00033 2.10223 A9 2.12135 0.00000 0.00000 0.00072 0.00072 2.12207 A10 2.06029 0.00004 0.00000 0.00050 0.00050 2.06079 A11 2.11330 -0.00002 0.00000 -0.00080 -0.00080 2.11251 A12 2.10301 -0.00001 0.00000 0.00015 0.00015 2.10316 A13 2.12387 0.00001 0.00000 -0.00008 -0.00008 2.12379 A14 2.04105 0.00000 0.00000 0.00031 0.00031 2.04136 A15 2.11821 -0.00001 0.00000 -0.00022 -0.00022 2.11799 A16 2.09850 -0.00004 0.00000 -0.00020 -0.00020 2.09830 A17 2.05731 0.00002 0.00000 0.00023 0.00023 2.05753 A18 2.12735 0.00002 0.00000 -0.00002 -0.00002 2.12733 A19 2.14134 0.00001 0.00000 0.00171 0.00169 2.14303 A20 1.66895 0.00003 0.00000 -0.00323 -0.00322 1.66573 A21 2.11812 -0.00004 0.00000 -0.00013 -0.00013 2.11799 A22 1.55711 -0.00005 0.00000 -0.00619 -0.00618 1.55093 A23 1.96272 -0.00001 0.00000 0.00037 0.00037 1.96310 A24 1.81289 0.00014 0.00000 0.00442 0.00441 1.81731 A25 2.13371 -0.00002 0.00000 -0.00069 -0.00071 2.13300 A26 1.69981 0.00019 0.00000 0.00399 0.00400 1.70380 A27 2.16575 -0.00004 0.00000 -0.00143 -0.00145 2.16430 A28 1.75047 0.00002 0.00000 -0.00199 -0.00199 1.74847 A29 1.97758 0.00004 0.00000 0.00097 0.00094 1.97852 A30 2.11567 -0.00002 0.00000 0.00230 0.00229 2.11796 A31 1.98665 -0.00003 0.00000 0.00023 0.00024 1.98689 A32 1.68023 -0.00010 0.00000 -0.00207 -0.00208 1.67815 A33 1.83824 0.00006 0.00000 -0.00044 -0.00043 1.83781 A34 2.27453 0.00003 0.00000 0.00252 0.00251 2.27705 D1 -0.01496 0.00001 0.00000 0.00024 0.00024 -0.01471 D2 3.12768 0.00003 0.00000 0.00078 0.00079 3.12846 D3 3.13227 0.00000 0.00000 -0.00003 -0.00003 3.13225 D4 -0.00828 0.00001 0.00000 0.00052 0.00052 -0.00776 D5 0.00101 0.00000 0.00000 0.00055 0.00055 0.00156 D6 -3.13299 -0.00001 0.00000 0.00034 0.00034 -3.13265 D7 3.13718 0.00001 0.00000 0.00081 0.00081 3.13799 D8 0.00318 0.00001 0.00000 0.00060 0.00060 0.00378 D9 0.00443 -0.00001 0.00000 -0.00137 -0.00137 0.00306 D10 3.02039 0.00004 0.00000 0.00097 0.00097 3.02136 D11 -3.13816 -0.00002 0.00000 -0.00189 -0.00189 -3.14005 D12 -0.12220 0.00003 0.00000 0.00045 0.00045 -0.12175 D13 0.01867 -0.00001 0.00000 0.00171 0.00171 0.02038 D14 3.03776 0.00000 0.00000 0.00039 0.00039 3.03815 D15 -2.99585 -0.00006 0.00000 -0.00057 -0.00058 -2.99643 D16 0.02323 -0.00004 0.00000 -0.00190 -0.00190 0.02134 D17 2.79518 -0.00006 0.00000 0.00303 0.00303 2.79821 D18 -1.87034 -0.00010 0.00000 -0.00624 -0.00624 -1.87658 D19 0.04963 0.00007 0.00000 -0.00312 -0.00312 0.04651 D20 -0.47711 -0.00001 0.00000 0.00540 0.00540 -0.47170 D21 1.14056 -0.00005 0.00000 -0.00387 -0.00387 1.13670 D22 3.06053 0.00012 0.00000 -0.00075 -0.00075 3.05978 D23 -0.03307 0.00002 0.00000 -0.00100 -0.00100 -0.03408 D24 3.11908 0.00001 0.00000 -0.00087 -0.00087 3.11821 D25 -3.05292 0.00001 0.00000 0.00038 0.00038 -3.05254 D26 0.09924 0.00000 0.00000 0.00051 0.00051 0.09975 D27 -2.90152 -0.00019 0.00000 -0.00356 -0.00356 -2.90509 D28 -1.03133 -0.00004 0.00000 -0.00344 -0.00345 -1.03478 D29 0.36703 0.00009 0.00000 0.00826 0.00826 0.37529 D30 0.11458 -0.00017 0.00000 -0.00489 -0.00489 0.10969 D31 1.98477 -0.00003 0.00000 -0.00478 -0.00478 1.98000 D32 -2.90005 0.00010 0.00000 0.00693 0.00693 -2.89312 D33 0.02347 -0.00001 0.00000 -0.00016 -0.00016 0.02331 D34 -3.12604 -0.00001 0.00000 0.00007 0.00007 -3.12597 D35 -3.12915 0.00000 0.00000 -0.00029 -0.00029 -3.12944 D36 0.00453 0.00000 0.00000 -0.00006 -0.00006 0.00447 D37 -1.11219 0.00003 0.00000 0.00192 0.00191 -1.11028 D38 1.24113 0.00004 0.00000 0.00352 0.00352 1.24464 D39 1.03072 0.00003 0.00000 0.00282 0.00283 1.03354 D40 -2.89915 0.00004 0.00000 0.00442 0.00443 -2.89472 D41 3.00225 0.00002 0.00000 0.00197 0.00197 3.00422 D42 -0.92761 0.00003 0.00000 0.00357 0.00357 -0.92404 D43 0.69662 -0.00004 0.00000 0.00081 0.00082 0.69743 D44 2.87452 0.00000 0.00000 0.00075 0.00074 2.87526 D45 0.24642 0.00002 0.00000 -0.00104 -0.00105 0.24537 D46 -1.78216 0.00001 0.00000 0.00029 0.00029 -1.78186 D47 -0.31527 0.00002 0.00000 -0.00211 -0.00210 -0.31738 D48 -2.34384 0.00002 0.00000 -0.00077 -0.00077 -2.34461 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.013321 0.001800 NO RMS Displacement 0.004382 0.001200 NO Predicted change in Energy=-1.301778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482411 -1.241131 0.179795 2 6 0 -1.376264 -1.419203 -0.580504 3 6 0 -0.469369 -0.314865 -0.882751 4 6 0 -0.794698 0.997494 -0.330738 5 6 0 -1.985544 1.115147 0.505223 6 6 0 -2.797335 0.057596 0.739053 7 1 0 1.266136 0.232907 -2.050642 8 1 0 -3.163003 -2.064399 0.397456 9 1 0 -1.124414 -2.394695 -0.995505 10 6 0 0.717264 -0.546989 -1.535868 11 6 0 0.065066 2.053160 -0.467282 12 1 0 -2.198897 2.098091 0.926192 13 1 0 -3.693315 0.144922 1.349757 14 1 0 -0.045091 2.965508 0.106250 15 8 0 1.718162 1.195273 0.512406 16 16 0 2.064780 -0.202082 0.326244 17 8 0 1.840192 -1.331238 1.167518 18 1 0 0.987621 -1.538081 -1.877705 19 1 0 0.833280 2.114979 -1.230303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354003 0.000000 3 C 2.457501 1.460608 0.000000 4 C 2.849642 2.498205 1.460426 0.000000 5 C 2.429985 2.823642 2.504035 1.459721 0.000000 6 C 1.448668 2.437542 2.861539 2.457319 1.353550 7 H 4.604263 3.445729 2.162406 2.791004 4.228973 8 H 1.090116 2.136614 3.457668 3.938823 3.392276 9 H 2.134525 1.089605 2.183459 3.472402 3.913147 10 C 3.696383 2.460962 1.374242 2.474631 3.772787 11 C 4.214345 3.761324 2.462880 1.368309 2.455735 12 H 3.433350 3.913849 3.476478 2.182421 1.090373 13 H 2.180881 3.397222 3.948332 3.457300 2.138003 14 H 4.862278 4.633502 3.452387 2.150801 2.710788 15 O 4.867392 4.195880 3.002044 2.657907 3.704579 16 S 4.666692 3.760898 2.810035 3.169735 4.262892 17 O 4.434931 3.661817 3.251260 3.822357 4.589084 18 H 4.045072 2.699040 2.146861 3.463944 4.643024 19 H 4.923988 4.218384 2.778818 2.169862 3.457959 6 7 8 9 10 6 C 0.000000 7 H 4.932031 0.000000 8 H 2.180198 5.557704 0.000000 9 H 3.438181 3.705717 2.491040 0.000000 10 C 4.230035 1.083739 4.593119 2.664168 0.000000 11 C 3.692000 2.694981 5.303064 4.634361 2.885830 12 H 2.134659 4.934258 4.305274 5.003255 4.643510 13 H 1.087825 6.013868 2.463576 4.306873 5.315898 14 H 4.053547 3.720028 5.925043 5.577686 3.951629 15 O 4.662123 2.774832 5.870642 4.820986 2.869268 16 S 4.886513 2.544923 5.550046 4.089686 2.324268 17 O 4.859949 3.623899 5.114927 3.820798 3.030562 18 H 4.870267 1.801076 4.762463 2.443923 1.082685 19 H 4.614386 2.098218 6.007252 4.921876 2.681960 11 12 13 14 15 11 C 0.000000 12 H 2.658818 0.000000 13 H 4.590036 2.495509 0.000000 14 H 1.083260 2.462437 4.776144 0.000000 15 O 2.104397 4.040995 5.575704 2.531354 0.000000 16 S 3.116835 4.881565 5.858639 3.812293 1.451690 17 O 4.156657 5.304034 5.729918 4.810677 2.612915 18 H 3.967041 5.589050 5.929601 5.028407 3.703720 19 H 1.084516 3.720867 5.570269 1.811438 2.160072 16 17 18 19 16 S 0.000000 17 O 1.425895 0.000000 18 H 2.793305 3.169076 0.000000 19 H 3.050935 4.317387 3.713193 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514700 -1.172197 -0.230549 2 6 0 1.426503 -1.402179 0.541630 3 6 0 0.489050 -0.334611 0.880532 4 6 0 0.763403 0.998950 0.352150 5 6 0 1.937055 1.172910 -0.498183 6 6 0 2.778987 0.147555 -0.766316 7 1 0 -1.245412 0.131617 2.084805 8 1 0 3.218186 -1.968066 -0.475604 9 1 0 1.212622 -2.393857 0.939209 10 6 0 -0.679454 -0.618986 1.545566 11 6 0 -0.127879 2.022895 0.523682 12 1 0 2.112133 2.170902 -0.901012 13 1 0 3.662344 0.276863 -1.387864 14 1 0 -0.055954 2.950173 -0.031686 15 8 0 -1.766990 1.132227 -0.450234 16 16 0 -2.065399 -0.279293 -0.289096 17 8 0 -1.817161 -1.382634 -1.157538 18 1 0 -0.912433 -1.625321 1.869939 19 1 0 -0.886073 2.043597 1.298851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577022 0.8109193 0.6888287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0694699951 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exo unfrezz 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001871 -0.000641 -0.000928 Ang= -0.25 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) = -0.540794436188E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9998 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 -0.000013676 0.000011474 0.000010719 2 6 0.000020638 0.000015310 -0.000011692 3 6 -0.000111299 0.000024454 0.000032727 4 6 -0.000040365 -0.000081450 0.000011049 5 6 0.000016802 0.000006838 -0.000016778 6 6 -0.000005992 -0.000017996 -0.000000299 7 1 0.000001055 0.000010765 -0.000026379 8 1 0.000000454 0.000000102 0.000000416 9 1 0.000001209 -0.000000993 0.000002283 10 6 0.000049326 -0.000020256 -0.000043683 11 6 0.000063389 0.000022469 0.000019773 12 1 -0.000000626 -0.000000202 -0.000000425 13 1 0.000000570 -0.000000113 -0.000000515 14 1 -0.000016477 0.000017170 -0.000011810 15 8 -0.000015711 0.000102293 0.000013576 16 16 0.000082246 -0.000043761 0.000067157 17 8 0.000000412 -0.000022630 0.000019678 18 1 -0.000031588 -0.000025325 -0.000056973 19 1 -0.000000367 0.000001850 -0.000008823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111299 RMS 0.000033973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118169 RMS 0.000021538 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.01579 0.00298 0.00570 0.00826 0.01042 Eigenvalues --- 0.01233 0.01369 0.01576 0.01892 0.02051 Eigenvalues --- 0.02144 0.02294 0.02349 0.02804 0.02990 Eigenvalues --- 0.03044 0.03147 0.04261 0.04588 0.05145 Eigenvalues --- 0.05746 0.06391 0.06564 0.08485 0.10340 Eigenvalues --- 0.10914 0.10952 0.11107 0.11173 0.13800 Eigenvalues --- 0.14775 0.14972 0.16465 0.23890 0.25940 Eigenvalues --- 0.26133 0.26226 0.27162 0.27280 0.27713 Eigenvalues --- 0.28009 0.31963 0.36631 0.39356 0.41866 Eigenvalues --- 0.44346 0.50658 0.60262 0.63729 0.64498 Eigenvalues --- 0.70966 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 0.69151 0.40283 -0.27162 -0.23544 0.22096 D17 R20 A22 A28 D21 1 0.16456 0.15752 -0.10242 0.10011 0.09443 RFO step: Lambda0=9.572602717D-09 Lambda=-5.96786635D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070586 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55870 0.00001 0.00000 0.00003 0.00003 2.55873 R2 2.73759 -0.00001 0.00000 -0.00005 -0.00005 2.73754 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76015 -0.00002 0.00000 -0.00003 -0.00003 2.76012 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75980 -0.00003 0.00000 -0.00015 -0.00015 2.75965 R7 2.59694 0.00009 0.00000 0.00005 0.00005 2.59699 R8 2.75847 -0.00001 0.00000 -0.00011 -0.00011 2.75836 R9 2.58573 0.00007 0.00000 0.00023 0.00023 2.58596 R10 2.55784 0.00001 0.00000 0.00005 0.00005 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 2.04797 0.00002 0.00000 -0.00003 -0.00003 2.04794 R14 4.39223 0.00012 0.00000 0.00313 0.00313 4.39536 R15 2.04598 0.00003 0.00000 0.00003 0.00003 2.04601 R16 2.04706 0.00001 0.00000 0.00003 0.00003 2.04710 R17 3.97673 0.00000 0.00000 -0.00240 -0.00240 3.97434 R18 2.04944 0.00001 0.00000 0.00004 0.00004 2.04947 R19 2.74330 0.00009 0.00000 0.00022 0.00022 2.74351 R20 4.08194 0.00000 0.00000 -0.00035 -0.00035 4.08159 R21 2.69455 0.00003 0.00000 -0.00005 -0.00005 2.69450 A1 2.10863 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A3 2.05357 0.00000 0.00000 0.00002 0.00002 2.05359 A4 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A6 2.04268 0.00000 0.00000 0.00002 0.00002 2.04271 A7 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06079 0.00000 0.00000 0.00007 0.00007 2.06086 A11 2.11251 0.00001 0.00000 -0.00006 -0.00006 2.11244 A12 2.10316 -0.00001 0.00000 0.00002 0.00002 2.10318 A13 2.12379 0.00000 0.00000 -0.00002 -0.00002 2.12377 A14 2.04136 0.00000 0.00000 0.00004 0.00004 2.04140 A15 2.11799 0.00000 0.00000 -0.00003 -0.00003 2.11796 A16 2.09830 -0.00001 0.00000 -0.00003 -0.00003 2.09827 A17 2.05753 0.00000 0.00000 0.00003 0.00003 2.05756 A18 2.12733 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14303 0.00000 0.00000 0.00017 0.00017 2.14320 A20 1.66573 0.00000 0.00000 -0.00052 -0.00052 1.66521 A21 2.11799 -0.00001 0.00000 -0.00010 -0.00010 2.11789 A22 1.55093 0.00000 0.00000 -0.00078 -0.00078 1.55015 A23 1.96310 0.00000 0.00000 -0.00008 -0.00008 1.96301 A24 1.81731 0.00004 0.00000 0.00140 0.00140 1.81870 A25 2.13300 0.00000 0.00000 -0.00007 -0.00007 2.13294 A26 1.70380 0.00002 0.00000 0.00044 0.00044 1.70424 A27 2.16430 0.00000 0.00000 -0.00014 -0.00014 2.16416 A28 1.74847 0.00000 0.00000 -0.00025 -0.00025 1.74822 A29 1.97852 0.00000 0.00000 0.00006 0.00006 1.97859 A30 2.11796 -0.00001 0.00000 0.00021 0.00021 2.11818 A31 1.98689 -0.00001 0.00000 0.00007 0.00007 1.98696 A32 1.67815 -0.00001 0.00000 -0.00030 -0.00030 1.67785 A33 1.83781 0.00001 0.00000 0.00010 0.00010 1.83791 A34 2.27705 0.00000 0.00000 0.00016 0.00016 2.27721 D1 -0.01471 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12846 0.00000 0.00000 -0.00005 -0.00005 3.12841 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00776 0.00000 0.00000 -0.00002 -0.00002 -0.00779 D5 0.00156 0.00000 0.00000 -0.00001 -0.00001 0.00155 D6 -3.13265 0.00000 0.00000 -0.00001 -0.00001 -3.13266 D7 3.13799 0.00000 0.00000 -0.00003 -0.00003 3.13796 D8 0.00378 0.00000 0.00000 -0.00004 -0.00004 0.00374 D9 0.00306 0.00000 0.00000 -0.00001 -0.00001 0.00305 D10 3.02136 0.00001 0.00000 0.00010 0.00010 3.02146 D11 -3.14005 0.00000 0.00000 0.00003 0.00003 -3.14002 D12 -0.12175 0.00001 0.00000 0.00014 0.00014 -0.12160 D13 0.02038 -0.00001 0.00000 0.00004 0.00004 0.02042 D14 3.03815 0.00000 0.00000 0.00028 0.00028 3.03844 D15 -2.99643 -0.00001 0.00000 -0.00008 -0.00008 -2.99651 D16 0.02134 0.00000 0.00000 0.00017 0.00017 0.02151 D17 2.79821 -0.00002 0.00000 0.00046 0.00046 2.79867 D18 -1.87658 -0.00001 0.00000 -0.00079 -0.00079 -1.87736 D19 0.04651 0.00003 0.00000 0.00052 0.00052 0.04703 D20 -0.47170 -0.00001 0.00000 0.00058 0.00058 -0.47112 D21 1.13670 -0.00001 0.00000 -0.00067 -0.00067 1.13602 D22 3.05978 0.00004 0.00000 0.00064 0.00064 3.06042 D23 -0.03408 0.00001 0.00000 -0.00005 -0.00005 -0.03413 D24 3.11821 0.00000 0.00000 -0.00003 -0.00003 3.11818 D25 -3.05254 0.00000 0.00000 -0.00029 -0.00029 -3.05283 D26 0.09975 0.00000 0.00000 -0.00027 -0.00027 0.09948 D27 -2.90509 -0.00003 0.00000 -0.00079 -0.00079 -2.90588 D28 -1.03478 -0.00001 0.00000 -0.00082 -0.00082 -1.03559 D29 0.37529 0.00000 0.00000 0.00053 0.00053 0.37582 D30 0.10969 -0.00002 0.00000 -0.00053 -0.00053 0.10915 D31 1.98000 0.00000 0.00000 -0.00056 -0.00056 1.97943 D32 -2.89312 0.00001 0.00000 0.00079 0.00079 -2.89233 D33 0.02331 0.00000 0.00000 0.00004 0.00004 0.02335 D34 -3.12597 0.00000 0.00000 0.00004 0.00004 -3.12592 D35 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12942 D36 0.00447 0.00000 0.00000 0.00002 0.00002 0.00449 D37 -1.11028 0.00000 0.00000 -0.00003 -0.00003 -1.11031 D38 1.24464 0.00000 0.00000 0.00005 0.00005 1.24469 D39 1.03354 0.00000 0.00000 0.00004 0.00004 1.03358 D40 -2.89472 0.00000 0.00000 0.00012 0.00012 -2.89460 D41 3.00422 0.00000 0.00000 -0.00013 -0.00013 3.00409 D42 -0.92404 0.00000 0.00000 -0.00005 -0.00005 -0.92410 D43 0.69743 -0.00001 0.00000 -0.00008 -0.00008 0.69736 D44 2.87526 0.00000 0.00000 -0.00008 -0.00008 2.87518 D45 0.24537 0.00000 0.00000 0.00016 0.00016 0.24553 D46 -1.78186 0.00000 0.00000 0.00023 0.00023 -1.78163 D47 -0.31738 0.00000 0.00000 -0.00003 -0.00003 -0.31741 D48 -2.34461 0.00000 0.00000 0.00004 0.00004 -2.34457 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002798 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-2.936075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482659 -1.241159 0.179520 2 6 0 -1.376598 -1.419292 -0.580921 3 6 0 -0.469477 -0.315092 -0.882915 4 6 0 -0.794456 0.997113 -0.330540 5 6 0 -1.985131 1.114878 0.505546 6 6 0 -2.797211 0.057467 0.739156 7 1 0 1.266348 0.232608 -2.050568 8 1 0 -3.163418 -2.064331 0.397010 9 1 0 -1.125007 -2.394738 -0.996175 10 6 0 0.717025 -0.547285 -1.536303 11 6 0 0.065519 2.052750 -0.467182 12 1 0 -2.198200 2.097753 0.926818 13 1 0 -3.693118 0.144879 1.349942 14 1 0 -0.044771 2.965269 0.106086 15 8 0 1.717738 1.196313 0.512532 16 16 0 2.065001 -0.201128 0.327315 17 8 0 1.840645 -1.329989 1.168999 18 1 0 0.986781 -1.538288 -1.878917 19 1 0 0.833152 2.114666 -1.230807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457493 1.460592 0.000000 4 C 2.849570 2.498117 1.460346 0.000000 5 C 2.429967 2.823604 2.503966 1.459663 0.000000 6 C 1.448643 2.437532 2.861514 2.457278 1.353576 7 H 4.604382 3.445838 2.162516 2.791035 4.228976 8 H 1.090113 2.136621 3.457653 3.938749 3.392272 9 H 2.134531 1.089601 2.183456 3.472317 3.913105 10 C 3.696416 2.460978 1.374269 2.474592 3.772742 11 C 4.214413 3.761345 2.462870 1.368430 2.455804 12 H 3.433323 3.913810 3.476411 2.182396 1.090372 13 H 2.180871 3.397223 3.948302 3.457248 2.138018 14 H 4.862379 4.633586 3.452429 2.150886 2.710814 15 O 4.867803 4.196659 3.002586 2.657362 3.703771 16 S 4.667411 3.762103 2.810911 3.169392 4.262301 17 O 4.435981 3.663448 3.252235 3.822013 4.588476 18 H 4.045054 2.698984 2.146839 3.463891 4.642976 19 H 4.923940 4.218318 2.778775 2.169911 3.457921 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180183 5.557823 0.000000 9 H 3.438161 3.705843 2.491034 0.000000 10 C 4.230047 1.083724 4.593143 2.664190 0.000000 11 C 3.692104 2.694813 5.303133 4.634365 2.885769 12 H 2.134666 4.934236 4.305262 5.003211 4.643461 13 H 1.087818 6.013939 2.463589 4.306868 5.315907 14 H 4.053643 3.719896 5.925156 5.577775 3.951685 15 O 4.661877 2.775241 5.871186 4.822141 2.870415 16 S 4.886470 2.545643 5.550923 4.091418 2.325926 17 O 4.859991 3.624519 5.116236 3.823188 3.032129 18 H 4.870251 1.801026 4.762427 2.443847 1.082701 19 H 4.614365 2.098049 6.007193 4.921805 2.681938 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590127 2.495502 0.000000 14 H 1.083278 2.462405 4.776213 0.000000 15 O 2.103129 4.039653 5.575315 2.529989 0.000000 16 S 3.115945 4.880485 5.858449 3.811319 1.451805 17 O 4.155849 5.302862 5.729792 4.809764 2.613093 18 H 3.967024 5.589012 5.929590 5.028556 3.705587 19 H 1.084535 3.720850 5.570228 1.811507 2.159884 16 17 18 19 16 S 0.000000 17 O 1.425867 0.000000 18 H 2.796072 3.172108 0.000000 19 H 3.050917 4.317379 3.713182 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515564 -1.171075 -0.231180 2 6 0 1.427807 -1.401962 0.541380 3 6 0 0.489674 -0.335145 0.880695 4 6 0 0.762826 0.998591 0.352351 5 6 0 1.935956 1.173577 -0.498390 6 6 0 2.778628 0.148902 -0.766926 7 1 0 -1.244991 0.129669 2.085420 8 1 0 3.219556 -1.966392 -0.476561 9 1 0 1.214822 -2.393846 0.938916 10 6 0 -0.678345 -0.620437 1.546243 11 6 0 -0.129148 2.021972 0.524618 12 1 0 2.110108 2.171734 -0.901212 13 1 0 3.661656 0.278979 -1.388770 14 1 0 -0.057739 2.949658 -0.030171 15 8 0 -1.767257 1.132280 -0.449136 16 16 0 -2.065539 -0.279539 -0.289354 17 8 0 -1.817235 -1.382143 -1.158667 18 1 0 -0.910093 -1.626920 1.871092 19 1 0 -0.886533 2.042103 1.300620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575027 0.8107380 0.6888526 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609600096 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exo unfrezz 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000264 -0.000082 -0.000183 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825084516E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 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 -0.000000008 0.000000305 -0.000000086 2 6 0.000000388 0.000000322 0.000000301 3 6 -0.000002047 -0.000000169 -0.000002272 4 6 0.000000553 -0.000002238 0.000000847 5 6 0.000000217 0.000000311 -0.000000872 6 6 0.000000147 -0.000000456 0.000000013 7 1 -0.000001679 0.000000451 -0.000001830 8 1 0.000000038 0.000000016 0.000000037 9 1 0.000000129 -0.000000078 0.000000312 10 6 0.000001767 -0.000000189 0.000000840 11 6 -0.000004172 0.000002607 -0.000001720 12 1 0.000000047 -0.000000013 -0.000000072 13 1 0.000000006 -0.000000027 -0.000000052 14 1 -0.000000656 0.000000224 -0.000000315 15 8 0.000004440 0.000001762 0.000003829 16 16 0.000004177 -0.000000772 0.000004373 17 8 -0.000000230 -0.000000166 0.000001914 18 1 -0.000003945 -0.000001773 -0.000005121 19 1 0.000000830 -0.000000116 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005121 RMS 0.000001773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008675 RMS 0.000001367 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.01573 0.00300 0.00569 0.00826 0.01042 Eigenvalues --- 0.01228 0.01383 0.01574 0.01887 0.02050 Eigenvalues --- 0.02138 0.02294 0.02346 0.02804 0.02983 Eigenvalues --- 0.03045 0.03135 0.04250 0.04560 0.05146 Eigenvalues --- 0.05733 0.06266 0.06557 0.08484 0.10339 Eigenvalues --- 0.10914 0.10952 0.11107 0.11172 0.13800 Eigenvalues --- 0.14775 0.14971 0.16465 0.23890 0.25940 Eigenvalues --- 0.26133 0.26226 0.27161 0.27280 0.27709 Eigenvalues --- 0.28009 0.31936 0.36592 0.39356 0.41859 Eigenvalues --- 0.44340 0.50649 0.60255 0.63708 0.64491 Eigenvalues --- 0.70964 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 0.67905 0.42091 -0.26981 -0.23140 0.22770 D17 R20 A22 A28 D21 1 0.16951 0.15495 -0.10874 0.10161 0.09151 RFO step: Lambda0=2.048964739D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R7 2.59699 0.00000 0.00000 0.00002 0.00002 2.59702 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58596 0.00000 0.00000 0.00003 0.00003 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 4.39536 0.00001 0.00000 -0.00002 -0.00002 4.39535 R15 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97434 0.00000 0.00000 -0.00027 -0.00027 3.97407 R18 2.04947 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.74351 0.00000 0.00000 0.00004 0.00004 2.74355 R20 4.08159 0.00000 0.00000 -0.00007 -0.00007 4.08152 R21 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 1.66521 0.00000 0.00000 -0.00001 -0.00001 1.66520 A21 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A22 1.55015 0.00000 0.00000 0.00003 0.00003 1.55018 A23 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A24 1.81870 0.00000 0.00000 0.00015 0.00015 1.81885 A25 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13292 A26 1.70424 0.00000 0.00000 0.00005 0.00005 1.70429 A27 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A28 1.74822 0.00000 0.00000 -0.00006 -0.00006 1.74816 A29 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A30 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A31 1.98696 0.00000 0.00000 0.00002 0.00002 1.98698 A32 1.67785 0.00000 0.00000 0.00000 0.00000 1.67785 A33 1.83791 0.00000 0.00000 0.00002 0.00002 1.83794 A34 2.27721 0.00000 0.00000 -0.00006 -0.00006 2.27715 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D6 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D7 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D8 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D9 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D10 3.02146 0.00000 0.00000 -0.00003 -0.00003 3.02143 D11 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14001 D12 -0.12160 0.00000 0.00000 -0.00002 -0.00002 -0.12162 D13 0.02042 0.00000 0.00000 0.00001 0.00001 0.02043 D14 3.03844 0.00000 0.00000 0.00002 0.00002 3.03845 D15 -2.99651 0.00000 0.00000 0.00004 0.00004 -2.99647 D16 0.02151 0.00000 0.00000 0.00005 0.00005 0.02155 D17 2.79867 0.00000 0.00000 -0.00007 -0.00007 2.79861 D18 -1.87736 0.00000 0.00000 -0.00004 -0.00004 -1.87740 D19 0.04703 0.00000 0.00000 0.00012 0.00012 0.04715 D20 -0.47112 0.00000 0.00000 -0.00010 -0.00010 -0.47122 D21 1.13602 0.00000 0.00000 -0.00007 -0.00007 1.13596 D22 3.06042 0.00000 0.00000 0.00009 0.00009 3.06051 D23 -0.03413 0.00000 0.00000 -0.00001 -0.00001 -0.03414 D24 3.11818 0.00000 0.00000 -0.00001 -0.00001 3.11817 D25 -3.05283 0.00000 0.00000 -0.00002 -0.00002 -3.05285 D26 0.09948 0.00000 0.00000 -0.00002 -0.00002 0.09946 D27 -2.90588 0.00000 0.00000 0.00002 0.00002 -2.90586 D28 -1.03559 0.00000 0.00000 -0.00003 -0.00003 -1.03562 D29 0.37582 0.00000 0.00000 0.00010 0.00010 0.37593 D30 0.10915 0.00000 0.00000 0.00002 0.00002 0.10918 D31 1.97943 0.00000 0.00000 -0.00002 -0.00002 1.97941 D32 -2.89233 0.00000 0.00000 0.00011 0.00011 -2.89222 D33 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D34 -3.12592 0.00000 0.00000 0.00001 0.00001 -3.12592 D35 -3.12942 0.00000 0.00000 0.00001 0.00001 -3.12942 D36 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D37 -1.11031 0.00000 0.00000 -0.00004 -0.00004 -1.11035 D38 1.24469 0.00000 0.00000 -0.00010 -0.00010 1.24459 D39 1.03358 0.00000 0.00000 -0.00005 -0.00005 1.03353 D40 -2.89460 0.00000 0.00000 -0.00011 -0.00011 -2.89472 D41 3.00409 0.00000 0.00000 -0.00005 -0.00005 3.00404 D42 -0.92410 0.00000 0.00000 -0.00011 -0.00011 -0.92420 D43 0.69736 0.00000 0.00000 -0.00007 -0.00007 0.69729 D44 2.87518 0.00000 0.00000 -0.00009 -0.00009 2.87509 D45 0.24553 0.00000 0.00000 0.00008 0.00008 0.24561 D46 -1.78163 0.00000 0.00000 0.00008 0.00008 -1.78155 D47 -0.31741 0.00000 0.00000 0.00005 0.00005 -0.31736 D48 -2.34457 0.00000 0.00000 0.00005 0.00005 -2.34452 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.164886D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3259 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,15) 2.1031 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,19) 2.1599 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5223 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5736 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5865 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0785 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7963 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.4094 -DE/DX = 0.0 ! ! A21 A(3,10,18) 121.3462 -DE/DX = 0.0 ! ! A22 A(7,10,16) 88.8169 -DE/DX = 0.0 ! ! A23 A(7,10,18) 112.4724 -DE/DX = 0.0 ! ! A24 A(16,10,18) 104.204 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.2082 -DE/DX = 0.0 ! ! A26 A(4,11,15) 97.6458 -DE/DX = 0.0 ! ! A27 A(4,11,19) 123.9974 -DE/DX = 0.0 ! ! A28 A(14,11,15) 100.1656 -DE/DX = 0.0 ! ! A29 A(14,11,19) 113.3647 -DE/DX = 0.0 ! ! A30 A(11,15,16) 121.3626 -DE/DX = 0.0 ! ! A31 A(16,15,19) 113.8444 -DE/DX = 0.0 ! ! A32 A(10,16,15) 96.1337 -DE/DX = 0.0 ! ! A33 A(10,16,17) 105.3047 -DE/DX = 0.0 ! ! A34 A(15,16,17) 130.4746 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8432 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4462 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.089 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4883 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7917 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2144 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1748 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1172 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9098 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9674 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1701 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0895 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6872 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2323 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3521 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -107.565 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 2.6946 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -26.9934 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 65.0894 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 175.3491 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.9554 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.6583 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.9141 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 5.6997 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.4944 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -59.3352 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 21.5331 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 6.254 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 113.4132 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -165.7185 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.3377 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.1022 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.3028 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.2572 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -63.6161 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 71.3154 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 59.22 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -165.8484 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) 172.1216 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -52.9468 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 39.9557 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 164.7356 -DE/DX = 0.0 ! ! D45 D(11,15,16,10) 14.0678 -DE/DX = 0.0 ! ! D46 D(11,15,16,17) -102.08 -DE/DX = 0.0 ! ! D47 D(19,15,16,10) -18.1861 -DE/DX = 0.0 ! ! D48 D(19,15,16,17) -134.3339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482659 -1.241159 0.179520 2 6 0 -1.376598 -1.419292 -0.580921 3 6 0 -0.469477 -0.315092 -0.882915 4 6 0 -0.794456 0.997113 -0.330540 5 6 0 -1.985131 1.114878 0.505546 6 6 0 -2.797211 0.057467 0.739156 7 1 0 1.266348 0.232608 -2.050568 8 1 0 -3.163418 -2.064331 0.397010 9 1 0 -1.125007 -2.394738 -0.996175 10 6 0 0.717025 -0.547285 -1.536303 11 6 0 0.065519 2.052750 -0.467182 12 1 0 -2.198200 2.097753 0.926818 13 1 0 -3.693118 0.144879 1.349942 14 1 0 -0.044771 2.965269 0.106086 15 8 0 1.717738 1.196313 0.512532 16 16 0 2.065001 -0.201128 0.327315 17 8 0 1.840645 -1.329989 1.168999 18 1 0 0.986781 -1.538288 -1.878917 19 1 0 0.833152 2.114666 -1.230807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457493 1.460592 0.000000 4 C 2.849570 2.498117 1.460346 0.000000 5 C 2.429967 2.823604 2.503966 1.459663 0.000000 6 C 1.448643 2.437532 2.861514 2.457278 1.353576 7 H 4.604382 3.445838 2.162516 2.791035 4.228976 8 H 1.090113 2.136621 3.457653 3.938749 3.392272 9 H 2.134531 1.089601 2.183456 3.472317 3.913105 10 C 3.696416 2.460978 1.374269 2.474592 3.772742 11 C 4.214413 3.761345 2.462870 1.368430 2.455804 12 H 3.433323 3.913810 3.476411 2.182396 1.090372 13 H 2.180871 3.397223 3.948302 3.457248 2.138018 14 H 4.862379 4.633586 3.452429 2.150886 2.710814 15 O 4.867803 4.196659 3.002586 2.657362 3.703771 16 S 4.667411 3.762103 2.810911 3.169392 4.262301 17 O 4.435981 3.663448 3.252235 3.822013 4.588476 18 H 4.045054 2.698984 2.146839 3.463891 4.642976 19 H 4.923940 4.218318 2.778775 2.169911 3.457921 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180183 5.557823 0.000000 9 H 3.438161 3.705843 2.491034 0.000000 10 C 4.230047 1.083724 4.593143 2.664190 0.000000 11 C 3.692104 2.694813 5.303133 4.634365 2.885769 12 H 2.134666 4.934236 4.305262 5.003211 4.643461 13 H 1.087818 6.013939 2.463589 4.306868 5.315907 14 H 4.053643 3.719896 5.925156 5.577775 3.951685 15 O 4.661877 2.775241 5.871186 4.822141 2.870415 16 S 4.886470 2.545643 5.550923 4.091418 2.325926 17 O 4.859991 3.624519 5.116236 3.823188 3.032129 18 H 4.870251 1.801026 4.762427 2.443847 1.082701 19 H 4.614365 2.098049 6.007193 4.921805 2.681938 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590127 2.495502 0.000000 14 H 1.083278 2.462405 4.776213 0.000000 15 O 2.103129 4.039653 5.575315 2.529989 0.000000 16 S 3.115945 4.880485 5.858449 3.811319 1.451805 17 O 4.155849 5.302862 5.729792 4.809764 2.613093 18 H 3.967024 5.589012 5.929590 5.028556 3.705587 19 H 1.084535 3.720850 5.570228 1.811507 2.159884 16 17 18 19 16 S 0.000000 17 O 1.425867 0.000000 18 H 2.796072 3.172108 0.000000 19 H 3.050917 4.317379 3.713182 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515564 -1.171075 -0.231180 2 6 0 1.427807 -1.401962 0.541380 3 6 0 0.489674 -0.335145 0.880695 4 6 0 0.762826 0.998591 0.352351 5 6 0 1.935956 1.173577 -0.498390 6 6 0 2.778628 0.148902 -0.766926 7 1 0 -1.244991 0.129669 2.085420 8 1 0 3.219556 -1.966392 -0.476561 9 1 0 1.214822 -2.393846 0.938916 10 6 0 -0.678345 -0.620437 1.546243 11 6 0 -0.129148 2.021972 0.524618 12 1 0 2.110108 2.171734 -0.901212 13 1 0 3.661656 0.278979 -1.388770 14 1 0 -0.057739 2.949658 -0.030171 15 8 0 -1.767257 1.132280 -0.449136 16 16 0 -2.065539 -0.279539 -0.289354 17 8 0 -1.817235 -1.382143 -1.158667 18 1 0 -0.910093 -1.626920 1.871092 19 1 0 -0.886533 2.042103 1.300620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575027 0.8107380 0.6888526 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28016 -0.16938 0.37492 -0.15800 2 1PX -0.00948 -0.07613 0.03873 -0.01535 0.08770 3 1PY 0.00541 0.07247 -0.03902 0.06649 0.07888 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30296 -0.16236 0.15000 -0.36708 6 1PX -0.01453 0.00725 -0.01903 0.15423 0.04001 7 1PY 0.01570 0.10459 -0.04557 -0.00652 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38044 -0.12685 -0.27200 -0.30994 10 1PX -0.03425 0.03685 -0.04713 0.15042 0.04023 11 1PY 0.00677 0.03570 0.01150 -0.08261 0.18563 12 1PZ -0.00917 -0.04391 0.02570 -0.06013 -0.06058 13 4 C 1S 0.06815 0.38379 -0.10978 -0.27889 0.29211 14 1PX -0.02353 0.01061 -0.04869 0.16612 0.03750 15 1PY -0.01770 -0.05939 0.03624 -0.04586 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08854 17 5 C 1S 0.02353 0.30722 -0.15151 0.14490 0.38239 18 1PX -0.01036 -0.03229 -0.00477 0.13180 -0.03106 19 1PY -0.00766 -0.09032 0.05330 -0.10976 0.01349 20 1PZ 0.00674 0.04646 -0.01385 -0.05438 0.01746 21 6 C 1S 0.01504 0.27691 -0.16405 0.36627 0.17672 22 1PX -0.00850 -0.09259 0.04631 -0.03902 -0.04928 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 24 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 25 7 H 1S 0.04545 0.07305 0.00800 -0.13947 -0.09543 26 8 H 1S 0.00366 0.08043 -0.05200 0.14333 -0.06412 27 9 H 1S 0.01326 0.09188 -0.05034 0.03753 -0.16769 28 10 C 1S 0.09885 0.18263 -0.02672 -0.30871 -0.30686 29 1PX -0.00116 0.08344 -0.03500 -0.07196 -0.09602 30 1PY 0.01570 0.03645 0.01516 -0.05434 0.02754 31 1PZ -0.04585 -0.04854 0.01272 0.04142 0.04128 32 11 C 1S 0.04405 0.20567 -0.00369 -0.33844 0.31400 33 1PX -0.00053 0.05321 -0.03963 -0.04409 0.08910 34 1PY -0.02947 -0.08543 0.00448 0.08567 -0.03171 35 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 36 12 H 1S 0.00663 0.09596 -0.04542 0.03482 0.17744 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 38 14 H 1S 0.01078 0.06884 -0.00176 -0.11758 0.14625 39 15 O 1S 0.39514 0.16930 0.59362 0.15444 0.03065 40 1PX -0.02488 0.01490 -0.04290 -0.05873 0.02198 41 1PY -0.23578 -0.03175 -0.17856 -0.06507 0.01466 42 1PZ 0.00748 0.03344 0.04028 -0.03085 0.00264 43 16 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 44 1PX 0.12196 0.02340 0.01401 -0.03444 -0.01738 45 1PY 0.01078 0.16733 0.42120 0.08139 -0.00054 46 1PZ -0.18346 0.09979 0.09829 -0.05425 -0.04740 47 1D 0 -0.02560 -0.00853 -0.03371 -0.01124 -0.00119 48 1D+1 -0.01120 0.00766 0.00701 -0.00485 -0.00459 49 1D-1 0.04960 -0.02978 -0.05370 -0.00610 0.00755 50 1D+2 -0.08190 0.00795 -0.02461 -0.01970 -0.00526 51 1D-2 0.00390 0.01390 0.03385 0.00481 0.00161 52 17 O 1S 0.47506 -0.28199 -0.47890 -0.02374 0.05897 53 1PX -0.02953 0.02664 0.03266 -0.00838 -0.00905 54 1PY 0.22483 -0.07531 -0.09055 0.00982 0.01409 55 1PZ 0.14904 -0.05983 -0.10115 -0.01354 -0.00149 56 18 H 1S 0.03502 0.05693 -0.01693 -0.10553 -0.14017 57 19 H 1S 0.02620 0.08192 0.01761 -0.15044 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30187 0.27572 0.10341 -0.14675 0.19182 2 1PX -0.08466 0.16802 0.14116 -0.00150 0.04885 3 1PY -0.14293 0.05059 0.14544 0.10889 -0.12682 4 1PZ 0.09582 -0.12550 -0.13064 -0.02700 0.00519 5 2 C 1S 0.28025 -0.19861 -0.29883 0.04904 -0.12704 6 1PX 0.16264 0.12120 0.01987 -0.15538 0.18486 7 1PY -0.05311 -0.07510 0.18805 0.06581 -0.06201 8 1PZ -0.08802 -0.06446 -0.06073 0.09166 -0.09873 9 3 C 1S -0.13616 -0.18342 0.20365 0.16172 -0.13087 10 1PX 0.14827 -0.22227 0.01405 0.04673 -0.09431 11 1PY 0.01979 -0.00029 0.30595 -0.10005 0.13131 12 1PZ -0.08519 0.12750 -0.08085 0.02869 0.05403 13 4 C 1S 0.10891 -0.19989 0.21728 -0.14609 0.16044 14 1PX -0.13704 -0.17437 -0.10165 -0.08222 0.11980 15 1PY 0.14117 0.14450 -0.25721 -0.06321 0.03445 16 1PZ 0.04170 0.06552 0.14592 0.06733 -0.08916 17 5 C 1S -0.30082 -0.17144 -0.28633 -0.07347 0.10648 18 1PX -0.13937 0.14438 -0.05281 0.15108 -0.18570 19 1PY 0.06897 -0.04314 -0.17303 -0.07631 0.08889 20 1PZ 0.07018 -0.08814 0.08589 -0.08117 0.10133 21 6 C 1S -0.26368 0.30219 0.10915 0.16770 -0.18832 22 1PX 0.03376 0.11955 0.06543 0.05364 -0.07109 23 1PY -0.20567 -0.15402 -0.22695 0.06321 -0.09168 24 1PZ 0.03406 -0.03766 0.02126 -0.05288 0.07414 25 7 H 1S -0.13517 0.20957 -0.07441 -0.10494 0.18001 26 8 H 1S 0.15051 0.18171 0.05570 -0.11080 0.16353 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02464 -0.06669 28 10 C 1S -0.33201 0.31788 -0.16511 -0.09023 0.23975 29 1PX -0.02959 -0.09551 0.07817 0.16669 -0.10617 30 1PY 0.00327 0.02339 0.14302 -0.01678 0.00501 31 1PZ 0.01045 0.05887 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36727 0.27448 -0.15000 0.12083 -0.20911 33 1PX 0.01728 -0.09132 0.02565 -0.14433 0.10421 34 1PY -0.00273 0.05760 -0.17511 0.07435 -0.11821 35 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07158 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04249 0.05752 37 13 H 1S -0.12727 0.19352 0.05823 0.12451 -0.15392 38 14 H 1S 0.16775 0.13581 -0.17389 0.08567 -0.13451 39 15 O 1S 0.05732 -0.05198 -0.03146 0.41803 0.29728 40 1PX 0.03520 0.04908 -0.00429 0.07435 0.01835 41 1PY 0.03714 0.03394 -0.03241 0.25305 0.15720 42 1PZ 0.00895 0.05784 -0.01114 -0.02189 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6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05508 25 7 H 1S 0.82667 26 8 H 1S 0.85745 27 9 H 1S 0.83822 28 10 C 1S 1.12810 29 1PX 1.09153 30 1PY 1.17043 31 1PZ 1.13953 32 11 C 1S 1.13724 33 1PX 0.94312 34 1PY 1.02696 35 1PZ 0.99426 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42176 42 1PZ 1.71419 43 16 S 1S 1.87479 44 1PX 0.83039 45 1PY 0.77143 46 1PZ 0.85480 47 1D 0 0.07088 48 1D+1 0.01593 49 1D-1 0.12718 50 1D+2 0.18494 51 1D-2 0.07815 52 17 O 1S 1.87481 53 1PX 1.64450 54 1PY 1.47309 55 1PZ 1.62949 56 18 H 1S 0.82641 57 19 H 1S 0.84886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243003 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141839 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 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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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852578 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645437 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808483 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848857 Mulliken charges: 1 1 C -0.058313 2 C -0.243003 3 C 0.191533 4 C -0.141839 5 C -0.079306 6 C -0.209035 7 H 0.173328 8 H 0.142549 9 H 0.161784 10 C -0.529590 11 C -0.101580 12 H 0.143521 13 H 0.153602 14 H 0.147422 15 O -0.645437 16 S 1.191517 17 O -0.621889 18 H 0.173591 19 H 0.151143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084237 2 C -0.081219 3 C 0.191533 4 C -0.141839 5 C 0.064215 6 C -0.055433 10 C -0.182671 11 C 0.196985 15 O -0.645437 16 S 1.191517 17 O -0.621889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3975 Z= 2.4954 Tot= 2.8927 N-N= 3.410609600096D+02 E-N=-6.107020583002D+02 KE=-3.438851126092D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910245 2 O -1.097431 -1.073311 3 O -1.081549 -0.901497 4 O -1.015899 -1.014816 5 O -0.989766 -1.004420 6 O -0.902936 -0.910540 7 O -0.846321 -0.860949 8 O -0.773030 -0.778207 9 O -0.746387 -0.663245 10 O -0.713355 -0.678514 11 O -0.633003 -0.623532 12 O -0.610604 -0.581181 13 O -0.591273 -0.608804 14 O -0.564088 -0.457018 15 O -0.542225 -0.411859 16 O -0.534582 -0.438530 17 O -0.527145 -0.524042 18 O -0.517159 -0.439388 19 O -0.510289 -0.510929 20 O -0.496222 -0.483938 21 O -0.478663 -0.444155 22 O -0.454122 -0.442675 23 O -0.439599 -0.332738 24 O -0.433487 -0.429622 25 O -0.424431 -0.287704 26 O -0.399859 -0.381544 27 O -0.378284 -0.372106 28 O -0.341875 -0.293103 29 O -0.310622 -0.335643 30 V -0.035470 -0.293180 31 V -0.008131 -0.172462 32 V 0.022673 -0.138750 33 V 0.031842 -0.272281 34 V 0.045118 -0.197342 35 V 0.093210 -0.224293 36 V 0.104199 -0.046639 37 V 0.140922 -0.216702 38 V 0.143110 -0.210926 39 V 0.158654 -0.229721 40 V 0.169282 -0.198195 41 V 0.181690 -0.213863 42 V 0.187317 -0.207651 43 V 0.193705 -0.211954 44 V 0.206814 -0.223423 45 V 0.208170 -0.236789 46 V 0.212833 -0.253298 47 V 0.214351 -0.248324 48 V 0.214708 -0.242295 49 V 0.223194 -0.221081 50 V 0.224975 -0.220835 51 V 0.226757 -0.233529 52 V 0.233128 -0.242230 53 V 0.284585 -0.064569 54 V 0.294022 -0.120918 55 V 0.300062 -0.096016 56 V 0.305214 -0.103163 57 V 0.335990 -0.038831 Total kinetic energy from orbitals=-3.438851126092D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.4826592943 ,-1.2411591854,0.1795198544|C,-1.3765983544,-1.419291612,-0.580920955| C,-0.4694766101,-0.3150916591,-0.882914734|C,-0.7944564,0.9971127495,- 0.3305401412|C,-1.9851312059,1.1148782592,0.5055462143|C,-2.7972114626 ,0.0574668145,0.739156413|H,1.2663481232,0.2326081682,-2.050567835|H,- 3.1634177572,-2.0643308285,0.3970098991|H,-1.1250072394,-2.3947382852, -0.996174655|C,0.7170253366,-0.5472847292,-1.536302883|C,0.065519458,2 .0527500938,-0.4671815993|H,-2.1982000687,2.0977531302,0.926817671|H,- 3.6931181229,0.144878826,1.3499416229|H,-0.0447712943,2.9652694644,0.1 060860114|O,1.7177382591,1.1963129381,0.5125323021|S,2.0650007607,-0.2 011275411,0.3273148428|O,1.840645479,-1.3299891043,1.1689988402|H,0.98 67808866,-1.5382883976,-1.8789174289|H,0.8331515067,2.1146658985,-1.23 08074397||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5.129e -009|RMSF=1.773e-006|Dipole=-0.1743671,0.5651888,-0.9723234|PG=C01 [X( C8H8O2S1)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY 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 Sun Mar 18 23:21:52 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exo unfrezz 3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4826592943,-1.2411591854,0.1795198544 C,0,-1.3765983544,-1.419291612,-0.580920955 C,0,-0.4694766101,-0.3150916591,-0.882914734 C,0,-0.7944564,0.9971127495,-0.3305401412 C,0,-1.9851312059,1.1148782592,0.5055462143 C,0,-2.7972114626,0.0574668145,0.739156413 H,0,1.2663481232,0.2326081682,-2.050567835 H,0,-3.1634177572,-2.0643308285,0.3970098991 H,0,-1.1250072394,-2.3947382852,-0.996174655 C,0,0.7170253366,-0.5472847292,-1.536302883 C,0,0.065519458,2.0527500938,-0.4671815993 H,0,-2.1982000687,2.0977531302,0.926817671 H,0,-3.6931181229,0.144878826,1.3499416229 H,0,-0.0447712943,2.9652694644,0.1060860114 O,0,1.7177382591,1.1963129381,0.5125323021 S,0,2.0650007607,-0.2011275411,0.3273148428 O,0,1.840645479,-1.3299891043,1.1689988402 H,0,0.9867808866,-1.5382883976,-1.8789174289 H,0,0.8331515067,2.1146658985,-1.2308074397 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.3259 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.1031 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,19) 2.1599 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5223 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.361 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0385 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5736 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5865 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0785 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0341 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9638 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3501 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2223 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8898 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7963 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 95.4094 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 121.3462 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 88.8169 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 112.4724 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 104.204 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.2082 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 97.6458 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 123.9974 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 100.1656 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 113.3647 calculate D2E/DX2 analytically ! ! A30 A(11,15,16) 121.3626 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 113.8444 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 96.1337 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 105.3047 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 130.4746 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8432 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2449 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4462 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.089 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4883 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7917 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2144 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1748 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1172 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9098 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9674 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1701 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0895 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6872 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2323 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3521 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -107.565 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 2.6946 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -26.9934 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 65.0894 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 175.3491 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.9554 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.6583 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.9141 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.6997 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -166.4944 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -59.3352 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 21.5331 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 6.254 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 113.4132 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -165.7185 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.3377 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.1022 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.3028 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.2572 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -63.6161 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 71.3154 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 59.22 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -165.8484 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) 172.1216 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) -52.9468 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 39.9557 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 164.7356 calculate D2E/DX2 analytically ! ! D45 D(11,15,16,10) 14.0678 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,17) -102.08 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,10) -18.1861 calculate D2E/DX2 analytically ! ! D48 D(19,15,16,17) -134.3339 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 -2.482659 -1.241159 0.179520 2 6 0 -1.376598 -1.419292 -0.580921 3 6 0 -0.469477 -0.315092 -0.882915 4 6 0 -0.794456 0.997113 -0.330540 5 6 0 -1.985131 1.114878 0.505546 6 6 0 -2.797211 0.057467 0.739156 7 1 0 1.266348 0.232608 -2.050568 8 1 0 -3.163418 -2.064331 0.397010 9 1 0 -1.125007 -2.394738 -0.996175 10 6 0 0.717025 -0.547285 -1.536303 11 6 0 0.065519 2.052750 -0.467182 12 1 0 -2.198200 2.097753 0.926818 13 1 0 -3.693118 0.144879 1.349942 14 1 0 -0.044771 2.965269 0.106086 15 8 0 1.717738 1.196313 0.512532 16 16 0 2.065001 -0.201128 0.327315 17 8 0 1.840645 -1.329989 1.168999 18 1 0 0.986781 -1.538288 -1.878917 19 1 0 0.833152 2.114666 -1.230807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457493 1.460592 0.000000 4 C 2.849570 2.498117 1.460346 0.000000 5 C 2.429967 2.823604 2.503966 1.459663 0.000000 6 C 1.448643 2.437532 2.861514 2.457278 1.353576 7 H 4.604382 3.445838 2.162516 2.791035 4.228976 8 H 1.090113 2.136621 3.457653 3.938749 3.392272 9 H 2.134531 1.089601 2.183456 3.472317 3.913105 10 C 3.696416 2.460978 1.374269 2.474592 3.772742 11 C 4.214413 3.761345 2.462870 1.368430 2.455804 12 H 3.433323 3.913810 3.476411 2.182396 1.090372 13 H 2.180871 3.397223 3.948302 3.457248 2.138018 14 H 4.862379 4.633586 3.452429 2.150886 2.710814 15 O 4.867803 4.196659 3.002586 2.657362 3.703771 16 S 4.667411 3.762103 2.810911 3.169392 4.262301 17 O 4.435981 3.663448 3.252235 3.822013 4.588476 18 H 4.045054 2.698984 2.146839 3.463891 4.642976 19 H 4.923940 4.218318 2.778775 2.169911 3.457921 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180183 5.557823 0.000000 9 H 3.438161 3.705843 2.491034 0.000000 10 C 4.230047 1.083724 4.593143 2.664190 0.000000 11 C 3.692104 2.694813 5.303133 4.634365 2.885769 12 H 2.134666 4.934236 4.305262 5.003211 4.643461 13 H 1.087818 6.013939 2.463589 4.306868 5.315907 14 H 4.053643 3.719896 5.925156 5.577775 3.951685 15 O 4.661877 2.775241 5.871186 4.822141 2.870415 16 S 4.886470 2.545643 5.550923 4.091418 2.325926 17 O 4.859991 3.624519 5.116236 3.823188 3.032129 18 H 4.870251 1.801026 4.762427 2.443847 1.082701 19 H 4.614365 2.098049 6.007193 4.921805 2.681938 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590127 2.495502 0.000000 14 H 1.083278 2.462405 4.776213 0.000000 15 O 2.103129 4.039653 5.575315 2.529989 0.000000 16 S 3.115945 4.880485 5.858449 3.811319 1.451805 17 O 4.155849 5.302862 5.729792 4.809764 2.613093 18 H 3.967024 5.589012 5.929590 5.028556 3.705587 19 H 1.084535 3.720850 5.570228 1.811507 2.159884 16 17 18 19 16 S 0.000000 17 O 1.425867 0.000000 18 H 2.796072 3.172108 0.000000 19 H 3.050917 4.317379 3.713182 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515564 -1.171075 -0.231180 2 6 0 1.427807 -1.401962 0.541380 3 6 0 0.489674 -0.335145 0.880695 4 6 0 0.762826 0.998591 0.352351 5 6 0 1.935956 1.173577 -0.498390 6 6 0 2.778628 0.148902 -0.766926 7 1 0 -1.244991 0.129669 2.085420 8 1 0 3.219556 -1.966392 -0.476561 9 1 0 1.214822 -2.393846 0.938916 10 6 0 -0.678345 -0.620437 1.546243 11 6 0 -0.129148 2.021972 0.524618 12 1 0 2.110108 2.171734 -0.901212 13 1 0 3.661656 0.278979 -1.388770 14 1 0 -0.057739 2.949658 -0.030171 15 8 0 -1.767257 1.132280 -0.449136 16 16 0 -2.065539 -0.279539 -0.289354 17 8 0 -1.817235 -1.382143 -1.158667 18 1 0 -0.910093 -1.626920 1.871092 19 1 0 -0.886533 2.042103 1.300620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575027 0.8107380 0.6888526 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753726424289 -2.213010980166 -0.436867077864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698164868599 -2.649324643834 1.023060341886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925350115243 -0.633331718354 1.664271484992 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 1.441531310797 1.887064011942 0.665847308837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658427002177 2.217739607964 -0.941819835325 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 5.250846374659 0.281384119804 -1.449279454030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352691505598 0.245038769110 3.940871765946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084078709350 -3.715941874483 -0.900570201723 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295680515613 -4.523712680297 1.774293287643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281887017673 -1.172456048007 2.921976314738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244053533809 3.820973021662 0.991384064771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987526399087 4.103981838907 -1.703043913639 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 6.919526776500 0.527194626388 -2.624394766573 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109111220603 5.574045794049 -0.057014878278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.339632599585 2.139699761099 -0.848743430420 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.903302873965 -0.528252608280 -0.546799332699 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.434075814464 -2.611871315634 -2.189563940876 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719825696563 -3.074432597682 3.535852321760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675303947651 3.859016066704 2.457815790394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609600096 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exo unfrezz 3.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) = -0.540825084971E-02 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28016 -0.16938 0.37492 -0.15800 2 1PX -0.00948 -0.07613 0.03873 -0.01535 0.08770 3 1PY 0.00541 0.07247 -0.03902 0.06649 0.07888 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30296 -0.16236 0.15000 -0.36708 6 1PX -0.01453 0.00725 -0.01903 0.15423 0.04001 7 1PY 0.01570 0.10459 -0.04557 -0.00652 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38044 -0.12685 -0.27200 -0.30994 10 1PX -0.03425 0.03685 -0.04713 0.15042 0.04023 11 1PY 0.00677 0.03570 0.01150 -0.08261 0.18563 12 1PZ -0.00917 -0.04391 0.02570 -0.06013 -0.06058 13 4 C 1S 0.06815 0.38379 -0.10978 -0.27889 0.29211 14 1PX -0.02353 0.01061 -0.04869 0.16612 0.03750 15 1PY -0.01770 -0.05939 0.03624 -0.04586 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08854 17 5 C 1S 0.02353 0.30722 -0.15151 0.14490 0.38239 18 1PX -0.01036 -0.03229 -0.00477 0.13180 -0.03106 19 1PY -0.00766 -0.09032 0.05330 -0.10976 0.01349 20 1PZ 0.00674 0.04646 -0.01385 -0.05438 0.01746 21 6 C 1S 0.01504 0.27691 -0.16405 0.36627 0.17672 22 1PX -0.00850 -0.09259 0.04631 -0.03902 -0.04928 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 24 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 25 7 H 1S 0.04545 0.07305 0.00800 -0.13947 -0.09543 26 8 H 1S 0.00366 0.08043 -0.05200 0.14333 -0.06412 27 9 H 1S 0.01326 0.09188 -0.05034 0.03753 -0.16769 28 10 C 1S 0.09885 0.18263 -0.02672 -0.30871 -0.30686 29 1PX -0.00116 0.08344 -0.03500 -0.07196 -0.09602 30 1PY 0.01570 0.03645 0.01516 -0.05434 0.02754 31 1PZ -0.04585 -0.04854 0.01272 0.04142 0.04128 32 11 C 1S 0.04405 0.20567 -0.00369 -0.33844 0.31400 33 1PX -0.00053 0.05321 -0.03963 -0.04409 0.08910 34 1PY -0.02947 -0.08543 0.00448 0.08567 -0.03171 35 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 36 12 H 1S 0.00663 0.09596 -0.04542 0.03482 0.17744 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 38 14 H 1S 0.01078 0.06884 -0.00176 -0.11758 0.14625 39 15 O 1S 0.39514 0.16930 0.59362 0.15444 0.03065 40 1PX -0.02488 0.01490 -0.04290 -0.05873 0.02198 41 1PY -0.23578 -0.03175 -0.17856 -0.06507 0.01466 42 1PZ 0.00748 0.03344 0.04028 -0.03085 0.00264 43 16 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 44 1PX 0.12196 0.02340 0.01401 -0.03444 -0.01738 45 1PY 0.01078 0.16733 0.42120 0.08139 -0.00054 46 1PZ -0.18346 0.09979 0.09829 -0.05425 -0.04740 47 1D 0 -0.02560 -0.00853 -0.03371 -0.01124 -0.00119 48 1D+1 -0.01120 0.00766 0.00701 -0.00485 -0.00459 49 1D-1 0.04960 -0.02978 -0.05370 -0.00610 0.00755 50 1D+2 -0.08190 0.00795 -0.02461 -0.01970 -0.00526 51 1D-2 0.00390 0.01390 0.03385 0.00481 0.00161 52 17 O 1S 0.47506 -0.28199 -0.47890 -0.02374 0.05897 53 1PX -0.02953 0.02664 0.03266 -0.00838 -0.00905 54 1PY 0.22483 -0.07531 -0.09055 0.00982 0.01409 55 1PZ 0.14904 -0.05983 -0.10115 -0.01354 -0.00149 56 18 H 1S 0.03502 0.05693 -0.01693 -0.10553 -0.14017 57 19 H 1S 0.02620 0.08192 0.01761 -0.15044 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30187 0.27572 0.10341 -0.14675 0.19182 2 1PX -0.08466 0.16802 0.14116 -0.00150 0.04885 3 1PY -0.14293 0.05059 0.14544 0.10889 -0.12682 4 1PZ 0.09582 -0.12550 -0.13064 -0.02700 0.00519 5 2 C 1S 0.28025 -0.19861 -0.29883 0.04904 -0.12704 6 1PX 0.16264 0.12120 0.01987 -0.15538 0.18486 7 1PY -0.05311 -0.07510 0.18805 0.06581 -0.06201 8 1PZ -0.08802 -0.06446 -0.06073 0.09166 -0.09873 9 3 C 1S -0.13616 -0.18342 0.20365 0.16172 -0.13087 10 1PX 0.14827 -0.22227 0.01405 0.04673 -0.09431 11 1PY 0.01979 -0.00029 0.30595 -0.10005 0.13131 12 1PZ -0.08519 0.12750 -0.08085 0.02869 0.05403 13 4 C 1S 0.10891 -0.19989 0.21728 -0.14609 0.16044 14 1PX -0.13704 -0.17437 -0.10165 -0.08222 0.11980 15 1PY 0.14117 0.14450 -0.25721 -0.06321 0.03445 16 1PZ 0.04170 0.06552 0.14592 0.06733 -0.08916 17 5 C 1S -0.30082 -0.17144 -0.28633 -0.07347 0.10648 18 1PX -0.13937 0.14438 -0.05281 0.15108 -0.18570 19 1PY 0.06897 -0.04314 -0.17303 -0.07631 0.08889 20 1PZ 0.07018 -0.08814 0.08589 -0.08117 0.10133 21 6 C 1S -0.26368 0.30219 0.10915 0.16770 -0.18832 22 1PX 0.03376 0.11955 0.06543 0.05364 -0.07109 23 1PY -0.20567 -0.15402 -0.22695 0.06321 -0.09168 24 1PZ 0.03406 -0.03766 0.02126 -0.05288 0.07414 25 7 H 1S -0.13517 0.20957 -0.07441 -0.10494 0.18001 26 8 H 1S 0.15051 0.18171 0.05570 -0.11080 0.16353 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02464 -0.06669 28 10 C 1S -0.33201 0.31788 -0.16511 -0.09023 0.23975 29 1PX -0.02959 -0.09551 0.07817 0.16669 -0.10617 30 1PY 0.00327 0.02339 0.14302 -0.01678 0.00501 31 1PZ 0.01045 0.05887 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36728 0.27448 -0.15000 0.12083 -0.20911 33 1PX 0.01728 -0.09132 0.02565 -0.14433 0.10421 34 1PY -0.00273 0.05760 -0.17511 0.07435 -0.11821 35 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07158 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04249 0.05752 37 13 H 1S -0.12727 0.19352 0.05823 0.12451 -0.15392 38 14 H 1S 0.16775 0.13581 -0.17389 0.08567 -0.13451 39 15 O 1S 0.05732 -0.05198 -0.03146 0.41803 0.29728 40 1PX 0.03520 0.04908 -0.00429 0.07435 0.01835 41 1PY 0.03714 0.03394 -0.03241 0.25305 0.15720 42 1PZ 0.00895 0.05784 -0.01114 -0.02189 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07815 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64450 54 1PY 0.00000 0.00000 0.00000 1.47309 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62949 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82641 57 19 H 1S 0.00000 0.84886 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00998 4 1PZ 0.94451 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06604 8 1PZ 1.05181 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93295 12 1PZ 0.88484 13 4 C 1S 1.08720 14 1PX 1.00767 15 1PY 0.98691 16 1PZ 1.06006 17 5 C 1S 1.10927 18 1PX 0.96208 19 1PY 1.04599 20 1PZ 0.96197 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05508 25 7 H 1S 0.82667 26 8 H 1S 0.85745 27 9 H 1S 0.83822 28 10 C 1S 1.12810 29 1PX 1.09153 30 1PY 1.17043 31 1PZ 1.13953 32 11 C 1S 1.13724 33 1PX 0.94312 34 1PY 1.02696 35 1PZ 0.99426 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42176 42 1PZ 1.71419 43 16 S 1S 1.87479 44 1PX 0.83039 45 1PY 0.77143 46 1PZ 0.85480 47 1D 0 0.07088 48 1D+1 0.01593 49 1D-1 0.12718 50 1D+2 0.18494 51 1D-2 0.07815 52 17 O 1S 1.87481 53 1PX 1.64450 54 1PY 1.47309 55 1PZ 1.62949 56 18 H 1S 0.82641 57 19 H 1S 0.84886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243003 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141839 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209035 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529590 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101580 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852578 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645437 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808483 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848857 Mulliken charges: 1 1 C -0.058313 2 C -0.243003 3 C 0.191533 4 C -0.141839 5 C -0.079306 6 C -0.209035 7 H 0.173328 8 H 0.142549 9 H 0.161784 10 C -0.529590 11 C -0.101580 12 H 0.143521 13 H 0.153602 14 H 0.147422 15 O -0.645437 16 S 1.191517 17 O -0.621889 18 H 0.173591 19 H 0.151143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084237 2 C -0.081219 3 C 0.191533 4 C -0.141839 5 C 0.064215 6 C -0.055433 10 C -0.182671 11 C 0.196985 15 O -0.645437 16 S 1.191517 17 O -0.621889 APT charges: 1 1 C 0.092142 2 C -0.377253 3 C 0.421722 4 C -0.389175 5 C 0.002223 6 C -0.388779 7 H 0.186401 8 H 0.172868 9 H 0.181018 10 C -0.820243 11 C 0.035209 12 H 0.161272 13 H 0.194627 14 H 0.187684 15 O -0.518806 16 S 1.084081 17 O -0.584836 18 H 0.226174 19 H 0.133661 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265011 2 C -0.196235 3 C 0.421722 4 C -0.389175 5 C 0.163494 6 C -0.194152 10 C -0.407668 11 C 0.356554 15 O -0.518806 16 S 1.084081 17 O -0.584836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3975 Z= 2.4954 Tot= 2.8927 N-N= 3.410609600096D+02 E-N=-6.107020582931D+02 KE=-3.438851125762D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910245 2 O -1.097431 -1.073311 3 O -1.081549 -0.901497 4 O -1.015899 -1.014816 5 O -0.989766 -1.004420 6 O -0.902936 -0.910540 7 O -0.846321 -0.860949 8 O -0.773030 -0.778207 9 O -0.746387 -0.663245 10 O -0.713355 -0.678514 11 O -0.633003 -0.623532 12 O -0.610604 -0.581181 13 O -0.591273 -0.608804 14 O -0.564088 -0.457018 15 O -0.542225 -0.411859 16 O -0.534582 -0.438530 17 O -0.527145 -0.524042 18 O -0.517159 -0.439388 19 O -0.510289 -0.510929 20 O -0.496222 -0.483938 21 O -0.478663 -0.444155 22 O -0.454122 -0.442675 23 O -0.439599 -0.332738 24 O -0.433487 -0.429622 25 O -0.424431 -0.287704 26 O -0.399859 -0.381544 27 O -0.378284 -0.372106 28 O -0.341875 -0.293103 29 O -0.310622 -0.335643 30 V -0.035470 -0.293180 31 V -0.008131 -0.172462 32 V 0.022673 -0.138750 33 V 0.031842 -0.272281 34 V 0.045118 -0.197342 35 V 0.093210 -0.224293 36 V 0.104199 -0.046639 37 V 0.140922 -0.216702 38 V 0.143110 -0.210926 39 V 0.158654 -0.229721 40 V 0.169282 -0.198195 41 V 0.181690 -0.213863 42 V 0.187317 -0.207651 43 V 0.193705 -0.211954 44 V 0.206814 -0.223423 45 V 0.208170 -0.236789 46 V 0.212833 -0.253298 47 V 0.214351 -0.248324 48 V 0.214708 -0.242295 49 V 0.223194 -0.221081 50 V 0.224975 -0.220835 51 V 0.226757 -0.233529 52 V 0.233128 -0.242230 53 V 0.284585 -0.064569 54 V 0.294022 -0.120918 55 V 0.300062 -0.096016 56 V 0.305214 -0.103163 57 V 0.335990 -0.038831 Total kinetic energy from orbitals=-3.438851125762D+01 Exact polarizability: 132.260 -0.513 127.167 -18.910 -2.748 59.989 Approx polarizability: 99.468 -5.275 124.271 -19.030 1.582 50.904 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 --- -333.3625 -1.5349 -1.0399 -0.2635 0.0178 0.7683 Low frequencies --- 1.7702 63.4644 84.1176 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2307734 16.0822092 44.7157000 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 -- -333.3625 63.4644 84.1176 Red. masses -- 7.0641 7.4403 5.2920 Frc consts -- 0.4625 0.0177 0.0221 IR Inten -- 32.7051 1.6150 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1195 176.7581 224.0221 Red. masses -- 6.5551 8.9279 4.8685 Frc consts -- 0.0512 0.1643 0.1440 IR Inten -- 2.6406 1.3606 19.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.17 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.6831 295.1697 304.7006 Red. masses -- 3.9086 14.1904 9.0956 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1962 60.0462 71.2339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 0.00 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 19 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.7785 420.3100 434.7252 Red. masses -- 2.7515 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2607 2.7040 9.3407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0442 490.0903 558.0249 Red. masses -- 2.8206 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1107 0.6691 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.8337 711.0889 747.8106 Red. masses -- 1.1919 2.2633 1.1285 Frc consts -- 0.3469 0.6743 0.3718 IR Inten -- 23.5890 0.2259 5.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.5997 821.9232 854.0002 Red. masses -- 1.2638 5.8126 2.9234 Frc consts -- 0.4917 2.3136 1.2562 IR Inten -- 41.5325 3.1829 32.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.1047 898.2740 948.7394 Red. masses -- 2.8565 1.9847 1.5131 Frc consts -- 1.3454 0.9435 0.8025 IR Inten -- 59.0072 44.5098 4.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.34 0.27 -0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 14 1 0.08 0.15 0.15 0.01 0.14 0.15 -0.32 0.21 0.22 15 8 0.01 0.20 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.08 0.16 19 1 -0.01 0.10 0.04 0.10 0.01 0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9879 962.0432 985.2738 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9125 2.9388 2.9916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4754 1054.7739 1106.1938 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2472 6.1928 5.1991 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2147 1185.7880 1194.5106 Red. masses -- 1.3587 13.5054 1.0618 Frc consts -- 1.0907 11.1885 0.8927 IR Inten -- 6.2922 185.3174 2.8686 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7770 1307.3420 1322.7633 Red. masses -- 1.3231 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4723 20.4058 25.6454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2568 1382.5833 1446.7148 Red. masses -- 1.8923 1.9371 6.5340 Frc consts -- 2.0599 2.1817 8.0573 IR Inten -- 5.7096 10.9696 22.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2845 1650.1567 1661.8767 Red. masses -- 8.4154 9.6652 9.8384 Frc consts -- 12.3039 15.5063 16.0093 IR Inten -- 116.1671 76.1146 9.7588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5585 2708.0709 2717.1000 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1545 39.7847 50.7794 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2741 2747.3621 2756.1444 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8657 53.2119 80.6450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7863 2765.5202 2775.9093 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3215 203.0687 125.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.831512226.047412619.92375 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03327 Z 0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65750 0.81074 0.68885 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.9 (Joules/Mol) 82.82957 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.63 254.32 322.32 (Kelvin) 349.17 424.68 438.40 501.81 604.73 625.47 644.63 705.13 802.87 1011.22 1023.10 1075.93 1169.15 1182.56 1228.71 1286.42 1292.41 1365.02 1379.77 1384.16 1417.59 1492.69 1517.58 1591.56 1679.36 1706.08 1718.63 1831.24 1880.97 1903.16 1955.66 1989.23 2081.50 2266.48 2374.20 2391.07 2497.08 3896.31 3909.30 3948.39 3952.84 3965.47 3973.59 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721669D-44 -44.141662 -101.639933 Total V=0 0.373903D+17 16.572759 38.160188 Vib (Bot) 0.934513D-58 -58.029415 -133.617665 Vib (Bot) 1 0.325249D+01 0.512216 1.179421 Vib (Bot) 2 0.244668D+01 0.388577 0.894732 Vib (Bot) 3 0.177714D+01 0.249723 0.575008 Vib (Bot) 4 0.113756D+01 0.055976 0.128889 Vib (Bot) 5 0.881465D+00 -0.054795 -0.126170 Vib (Bot) 6 0.806979D+00 -0.093138 -0.214458 Vib (Bot) 7 0.646037D+00 -0.189742 -0.436898 Vib (Bot) 8 0.622482D+00 -0.205873 -0.474040 Vib (Bot) 9 0.529407D+00 -0.276211 -0.635998 Vib (Bot) 10 0.417663D+00 -0.379174 -0.873081 Vib (Bot) 11 0.399320D+00 -0.398679 -0.917991 Vib (Bot) 12 0.383353D+00 -0.416401 -0.958798 Vib (Bot) 13 0.338291D+00 -0.470710 -1.083850 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484180D+03 2.685007 6.182456 Vib (V=0) 1 0.379070D+01 0.578719 1.332550 Vib (V=0) 2 0.299725D+01 0.476723 1.097694 Vib (V=0) 3 0.234614D+01 0.370354 0.852772 Vib (V=0) 4 0.174260D+01 0.241197 0.555377 Vib (V=0) 5 0.151340D+01 0.179954 0.414359 Vib (V=0) 6 0.144932D+01 0.161165 0.371097 Vib (V=0) 7 0.131692D+01 0.119561 0.275298 Vib (V=0) 8 0.129843D+01 0.113417 0.261153 Vib (V=0) 9 0.122820D+01 0.089268 0.205548 Vib (V=0) 10 0.115149D+01 0.061261 0.141059 Vib (V=0) 11 0.113989D+01 0.056862 0.130930 Vib (V=0) 12 0.113005D+01 0.053097 0.122260 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902066D+06 5.955238 13.712443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000006 0.000000304 -0.000000087 2 6 0.000000387 0.000000321 0.000000301 3 6 -0.000002044 -0.000000172 -0.000002273 4 6 0.000000555 -0.000002234 0.000000846 5 6 0.000000216 0.000000310 -0.000000871 6 6 0.000000146 -0.000000454 0.000000013 7 1 -0.000001678 0.000000451 -0.000001829 8 1 0.000000038 0.000000016 0.000000037 9 1 0.000000128 -0.000000077 0.000000312 10 6 0.000001763 -0.000000188 0.000000839 11 6 -0.000004175 0.000002607 -0.000001722 12 1 0.000000047 -0.000000013 -0.000000072 13 1 0.000000007 -0.000000027 -0.000000051 14 1 -0.000000655 0.000000224 -0.000000314 15 8 0.000004442 0.000001760 0.000003832 16 16 0.000004177 -0.000000768 0.000004372 17 8 -0.000000230 -0.000000169 0.000001916 18 1 -0.000003945 -0.000001773 -0.000005121 19 1 0.000000829 -0.000000116 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005121 RMS 0.000001773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008676 RMS 0.000001367 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 --- -0.02330 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01306 0.01409 0.01567 0.01893 0.02007 Eigenvalues --- 0.02047 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04084 0.04553 0.05108 Eigenvalues --- 0.05436 0.05721 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32125 0.36527 0.39519 0.41758 Eigenvalues --- 0.44321 0.51168 0.60585 0.63252 0.64200 Eigenvalues --- 0.70897 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 0.68406 0.46310 -0.27730 -0.24324 0.19430 R20 D17 A22 R19 R9 1 0.15239 0.14782 -0.10209 -0.09709 -0.07750 Angle between quadratic step and forces= 78.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R7 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 4.39536 0.00001 0.00000 0.00000 0.00000 4.39536 R15 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97434 0.00000 0.00000 -0.00021 -0.00021 3.97413 R18 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R19 2.74351 0.00000 0.00000 0.00004 0.00004 2.74355 R20 4.08159 0.00000 0.00000 -0.00006 -0.00006 4.08153 R21 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 1.66521 0.00000 0.00000 -0.00002 -0.00002 1.66519 A21 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A22 1.55015 0.00000 0.00000 0.00003 0.00003 1.55018 A23 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A24 1.81870 0.00000 0.00000 0.00014 0.00014 1.81885 A25 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13293 A26 1.70424 0.00000 0.00000 0.00004 0.00004 1.70428 A27 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A28 1.74822 0.00000 0.00000 -0.00003 -0.00003 1.74819 A29 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A30 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A31 1.98696 0.00000 0.00000 0.00002 0.00002 1.98698 A32 1.67785 0.00000 0.00000 0.00000 0.00000 1.67785 A33 1.83791 0.00000 0.00000 0.00003 0.00003 1.83794 A34 2.27721 0.00000 0.00000 -0.00006 -0.00006 2.27715 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00155 D6 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13267 D7 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D8 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00373 D9 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D10 3.02146 0.00000 0.00000 -0.00001 -0.00001 3.02145 D11 -3.14002 0.00000 0.00000 0.00002 0.00002 -3.14000 D12 -0.12160 0.00000 0.00000 0.00000 0.00000 -0.12161 D13 0.02042 0.00000 0.00000 -0.00001 -0.00001 0.02041 D14 3.03844 0.00000 0.00000 0.00001 0.00001 3.03844 D15 -2.99651 0.00000 0.00000 0.00002 0.00002 -2.99649 D16 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D17 2.79867 0.00000 0.00000 -0.00005 -0.00005 2.79862 D18 -1.87736 0.00000 0.00000 -0.00002 -0.00002 -1.87739 D19 0.04703 0.00000 0.00000 0.00013 0.00013 0.04716 D20 -0.47112 0.00000 0.00000 -0.00007 -0.00007 -0.47120 D21 1.13602 0.00000 0.00000 -0.00005 -0.00005 1.13598 D22 3.06042 0.00000 0.00000 0.00010 0.00010 3.06052 D23 -0.03413 0.00000 0.00000 0.00000 0.00000 -0.03413 D24 3.11818 0.00000 0.00000 0.00000 0.00000 3.11818 D25 -3.05283 0.00000 0.00000 -0.00002 -0.00002 -3.05284 D26 0.09948 0.00000 0.00000 -0.00001 -0.00001 0.09946 D27 -2.90588 0.00000 0.00000 0.00000 0.00000 -2.90588 D28 -1.03559 0.00000 0.00000 -0.00002 -0.00002 -1.03562 D29 0.37582 0.00000 0.00000 0.00008 0.00008 0.37590 D30 0.10915 0.00000 0.00000 0.00001 0.00001 0.10917 D31 1.97943 0.00000 0.00000 0.00000 0.00000 1.97943 D32 -2.89233 0.00000 0.00000 0.00010 0.00010 -2.89224 D33 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D34 -3.12592 0.00000 0.00000 0.00001 0.00001 -3.12592 D35 -3.12942 0.00000 0.00000 0.00001 0.00001 -3.12942 D36 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D37 -1.11031 0.00000 0.00000 -0.00005 -0.00005 -1.11036 D38 1.24469 0.00000 0.00000 -0.00011 -0.00011 1.24458 D39 1.03358 0.00000 0.00000 -0.00006 -0.00006 1.03352 D40 -2.89460 0.00000 0.00000 -0.00012 -0.00012 -2.89472 D41 3.00409 0.00000 0.00000 -0.00005 -0.00005 3.00404 D42 -0.92410 0.00000 0.00000 -0.00011 -0.00011 -0.92421 D43 0.69736 0.00000 0.00000 -0.00008 -0.00008 0.69728 D44 2.87518 0.00000 0.00000 -0.00009 -0.00009 2.87509 D45 0.24553 0.00000 0.00000 0.00008 0.00008 0.24561 D46 -1.78163 0.00000 0.00000 0.00008 0.00008 -1.78155 D47 -0.31741 0.00000 0.00000 0.00006 0.00006 -0.31735 D48 -2.34457 0.00000 0.00000 0.00005 0.00005 -2.34451 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-6.434300D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3259 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,15) 2.1031 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,19) 2.1599 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5223 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5736 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5865 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0785 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7963 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.4094 -DE/DX = 0.0 ! ! A21 A(3,10,18) 121.3462 -DE/DX = 0.0 ! ! A22 A(7,10,16) 88.8169 -DE/DX = 0.0 ! ! A23 A(7,10,18) 112.4724 -DE/DX = 0.0 ! ! A24 A(16,10,18) 104.204 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.2082 -DE/DX = 0.0 ! ! A26 A(4,11,15) 97.6458 -DE/DX = 0.0 ! ! A27 A(4,11,19) 123.9974 -DE/DX = 0.0 ! ! A28 A(14,11,15) 100.1656 -DE/DX = 0.0 ! ! A29 A(14,11,19) 113.3647 -DE/DX = 0.0 ! ! A30 A(11,15,16) 121.3626 -DE/DX = 0.0 ! ! A31 A(16,15,19) 113.8444 -DE/DX = 0.0 ! ! A32 A(10,16,15) 96.1337 -DE/DX = 0.0 ! ! A33 A(10,16,17) 105.3047 -DE/DX = 0.0 ! ! A34 A(15,16,17) 130.4746 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8432 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4462 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.089 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4883 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7917 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2144 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1748 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1172 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9098 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9674 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1701 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0895 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6872 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2323 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3521 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -107.565 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 2.6946 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -26.9934 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 65.0894 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 175.3491 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.9554 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.6583 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.9141 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 5.6997 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.4944 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -59.3352 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 21.5331 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 6.254 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 113.4132 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -165.7185 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.3377 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.1022 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.3028 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.2572 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -63.6161 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 71.3154 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 59.22 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -165.8484 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) 172.1216 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -52.9468 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 39.9557 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 164.7356 -DE/DX = 0.0 ! ! D45 D(11,15,16,10) 14.0678 -DE/DX = 0.0 ! ! D46 D(11,15,16,17) -102.08 -DE/DX = 0.0 ! ! D47 D(19,15,16,10) -18.1861 -DE/DX = 0.0 ! ! D48 D(19,15,16,17) -134.3339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.4826592943,-1.2411591854,0.1795198544|C,- 1.3765983544,-1.419291612,-0.580920955|C,-0.4694766101,-0.3150916591,- 0.882914734|C,-0.7944564,0.9971127495,-0.3305401412|C,-1.9851312059,1. 1148782592,0.5055462143|C,-2.7972114626,0.0574668145,0.739156413|H,1.2 663481232,0.2326081682,-2.050567835|H,-3.1634177572,-2.0643308285,0.39 70098991|H,-1.1250072394,-2.3947382852,-0.996174655|C,0.7170253366,-0. 5472847292,-1.536302883|C,0.065519458,2.0527500938,-0.4671815993|H,-2. 1982000687,2.0977531302,0.926817671|H,-3.6931181229,0.144878826,1.3499 416229|H,-0.0447712943,2.9652694644,0.1060860114|O,1.7177382591,1.1963 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 23:21:55 2018.