Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8832. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\exochelTS_Initial pro duct optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.86856 0.67853 -0.47006 C 1.82898 1.40538 0.00676 C 0.66976 0.76453 0.61459 C 0.64493 -0.69284 0.66938 C 1.77669 -1.4188 0.11086 C 2.84188 -0.76766 -0.41711 H 3.74523 1.15495 -0.90778 H 1.83143 2.49449 -0.03283 H 1.73869 -2.5073 0.15018 H 3.69949 -1.30698 -0.81796 O -3.12719 0.01669 0.18202 O -1.42634 -0.09493 -1.73619 S -1.81184 -0.01305 -0.36769 C -0.45802 1.48183 0.93328 H -0.55726 2.5249 0.65723 H -1.16345 1.20015 1.70801 C -0.5137 -1.34088 1.03602 H -0.64746 -2.39936 0.84179 H -1.18345 -0.98671 1.81539 Add virtual bond connecting atoms C14 and S13 Dist= 4.54D+00. Add virtual bond connecting atoms C17 and S13 Dist= 4.40D+00. Add virtual bond connecting atoms H19 and S13 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4474 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4574 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4586 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.374 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3772 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4241 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.4 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.3278 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.4716 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.085 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0844 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5907 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6061 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8026 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4057 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4331 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1536 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.941 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.335 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.9281 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0693 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 119.6335 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 121.4297 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.3828 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.196 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4136 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5771 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8154 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6069 calculate D2E/DX2 analytically ! ! A19 A(11,13,12) 128.416 calculate D2E/DX2 analytically ! ! A20 A(11,13,14) 107.361 calculate D2E/DX2 analytically ! ! A21 A(11,13,17) 107.0885 calculate D2E/DX2 analytically ! ! A22 A(11,13,19) 84.3894 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 113.8293 calculate D2E/DX2 analytically ! ! A24 A(12,13,17) 113.3104 calculate D2E/DX2 analytically ! ! A25 A(12,13,19) 139.2269 calculate D2E/DX2 analytically ! ! A26 A(14,13,17) 73.3721 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 67.8622 calculate D2E/DX2 analytically ! ! A28 A(3,14,13) 90.6937 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 121.2404 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 124.3146 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 114.1948 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 81.8713 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 111.8568 calculate D2E/DX2 analytically ! ! A34 A(4,17,13) 92.3048 calculate D2E/DX2 analytically ! ! A35 A(4,17,18) 121.0211 calculate D2E/DX2 analytically ! ! A36 A(4,17,19) 123.7757 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 112.3321 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 111.7446 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.488 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5475 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8102 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1544 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0276 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6879 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7405 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.025 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.3519 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -171.1238 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.641 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 9.8691 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.167 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -169.6606 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 169.7541 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 0.2605 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,13) 125.0264 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) 5.9007 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) -154.3513 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,13) -44.5453 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -163.671 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) 36.077 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.5963 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.3916 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 170.8915 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) -10.0964 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,13) 46.0303 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,18) 163.9317 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,19) -38.8059 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,13) -123.1007 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,18) -5.1992 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,19) 152.0631 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.5355 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.76 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.4941 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.2105 calculate D2E/DX2 analytically ! ! D37 D(11,13,14,3) 153.4633 calculate D2E/DX2 analytically ! ! D38 D(11,13,14,15) -81.5031 calculate D2E/DX2 analytically ! ! D39 D(11,13,14,16) 28.8685 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,3) -58.3496 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) 66.684 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,16) 177.0555 calculate D2E/DX2 analytically ! ! D43 D(17,13,14,3) 50.2872 calculate D2E/DX2 analytically ! ! D44 D(17,13,14,15) 175.3209 calculate D2E/DX2 analytically ! ! D45 D(17,13,14,16) -74.3076 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,3) 77.2185 calculate D2E/DX2 analytically ! ! D47 D(19,13,14,15) -157.7478 calculate D2E/DX2 analytically ! ! D48 D(19,13,14,16) -47.3763 calculate D2E/DX2 analytically ! ! D49 D(11,13,17,4) -153.812 calculate D2E/DX2 analytically ! ! D50 D(11,13,17,18) 81.1495 calculate D2E/DX2 analytically ! ! D51 D(12,13,17,4) 59.0155 calculate D2E/DX2 analytically ! ! D52 D(12,13,17,18) -66.0229 calculate D2E/DX2 analytically ! ! D53 D(14,13,17,4) -50.2801 calculate D2E/DX2 analytically ! ! D54 D(14,13,17,18) -175.3185 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. 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 2.868562 0.678531 -0.470059 2 6 0 1.828976 1.405380 0.006756 3 6 0 0.669757 0.764531 0.614588 4 6 0 0.644930 -0.692844 0.669384 5 6 0 1.776688 -1.418795 0.110863 6 6 0 2.841880 -0.767661 -0.417112 7 1 0 3.745228 1.154953 -0.907777 8 1 0 1.831430 2.494489 -0.032827 9 1 0 1.738689 -2.507303 0.150183 10 1 0 3.699494 -1.306981 -0.817959 11 8 0 -3.127188 0.016686 0.182022 12 8 0 -1.426337 -0.094928 -1.736191 13 16 0 -1.811840 -0.013047 -0.367687 14 6 0 -0.458019 1.481831 0.933277 15 1 0 -0.557258 2.524901 0.657230 16 1 0 -1.163448 1.200153 1.708014 17 6 0 -0.513702 -1.340880 1.036022 18 1 0 -0.647463 -2.399362 0.841785 19 1 0 -1.183452 -0.986714 1.815385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355139 0.000000 3 C 2.453283 1.457373 0.000000 4 C 2.850182 2.498717 1.458616 0.000000 5 C 2.434838 2.826577 2.499189 1.455962 0.000000 6 C 1.447407 2.434696 2.851339 2.452073 1.355495 7 H 1.089550 2.138015 3.453773 3.938736 3.396609 8 H 2.136473 1.089831 2.182060 3.472747 3.916304 9 H 3.436692 3.916352 3.473210 2.181316 1.089881 10 H 2.180307 3.396453 3.939881 3.452494 2.138316 11 O 6.067311 5.150024 3.893992 3.869086 5.110154 12 O 4.543951 3.985706 3.264727 3.230239 3.927289 13 S 4.732327 3.925262 2.779895 2.751974 3.883641 14 C 3.698754 2.468731 1.374031 2.452621 3.752854 15 H 4.051679 2.714877 2.146226 3.435009 4.615036 16 H 4.612288 3.448333 2.178529 2.816455 4.249021 17 C 4.217346 3.753595 2.451721 1.377244 2.471412 18 H 4.853534 4.615852 3.434662 2.147605 2.715192 19 H 4.941165 4.250644 2.818361 2.177765 3.443039 6 7 8 9 10 6 C 0.000000 7 H 2.180191 0.000000 8 H 3.436613 2.494497 0.000000 9 H 2.136635 4.307853 5.005998 0.000000 10 H 1.089516 2.463996 4.307815 2.494560 0.000000 11 O 6.050119 7.050774 5.547392 5.481632 7.025357 12 O 4.517767 5.384567 4.496618 4.404015 5.346622 13 S 4.714764 5.704115 4.435458 4.369869 5.679068 14 C 4.215815 4.600393 2.683358 4.620817 5.303698 15 H 4.852764 4.778848 2.486551 5.554417 5.914342 16 H 4.942783 5.562329 3.697990 4.959281 6.026148 17 C 3.701366 5.305282 4.620837 2.686730 4.603196 18 H 4.052503 5.915222 5.555145 2.486702 4.779548 19 H 4.608180 6.024470 4.962275 3.691070 5.556999 11 12 13 14 15 11 O 0.000000 12 O 2.566105 0.000000 13 S 1.425905 1.424121 0.000000 14 C 3.136160 3.248056 2.400000 0.000000 15 H 3.622362 3.653391 3.010915 1.083534 0.000000 16 H 2.754182 3.689023 2.490141 1.084984 1.796266 17 C 3.066368 3.173399 2.327810 2.825129 3.884539 18 H 3.524431 3.544435 2.917721 3.886891 4.928546 19 H 2.729981 3.669873 2.471579 2.719942 3.750318 16 17 18 19 16 H 0.000000 17 C 2.707507 0.000000 18 H 3.738061 1.084437 0.000000 19 H 2.189593 1.086925 1.797430 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 -2.868562 0.678531 0.470059 2 6 0 -1.828976 1.405380 -0.006756 3 6 0 -0.669757 0.764531 -0.614588 4 6 0 -0.644930 -0.692844 -0.669384 5 6 0 -1.776688 -1.418795 -0.110863 6 6 0 -2.841880 -0.767661 0.417112 7 1 0 -3.745228 1.154953 0.907777 8 1 0 -1.831430 2.494489 0.032827 9 1 0 -1.738689 -2.507303 -0.150183 10 1 0 -3.699494 -1.306981 0.817959 11 8 0 3.127188 0.016686 -0.182022 12 8 0 1.426337 -0.094928 1.736191 13 16 0 1.811840 -0.013047 0.367687 14 6 0 0.458019 1.481831 -0.933277 15 1 0 0.557258 2.524901 -0.657230 16 1 0 1.163448 1.200153 -1.708014 17 6 0 0.513702 -1.340880 -1.036022 18 1 0 0.647463 -2.399362 -0.841785 19 1 0 1.183452 -0.986714 -1.815385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096598 0.7006830 0.6537207 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.420796275480 1.282237811525 0.888282862195 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.456263398873 2.655783297088 -0.012766903857 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.265657000533 1.444754122745 -1.161402918661 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 -1.218740860111 -1.309285501707 -1.264952351839 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 -3.357453573783 -2.681134007493 -0.209500622373 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 -5.370374692389 -1.450669005698 0.788227532637 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 -7.077454895980 2.182544969513 1.715450005629 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 -3.460900719337 4.713901036101 0.062034125661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.285645937889 -4.738116023302 -0.283804653919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.991030313526 -2.469836050560 1.545718583826 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 O11 Shell 11 SP 6 bf 29 - 32 5.909529144770 0.031531647691 -0.343971644263 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 O12 Shell 12 SP 6 bf 33 - 36 2.695386555011 -0.179388139544 3.280925590278 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 S13 Shell 13 SPD 6 bf 37 - 45 3.423881653489 -0.024655497937 0.694827818519 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 C14 Shell 14 SP 6 bf 46 - 49 0.865530823142 2.800254608003 -1.763637850224 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 H15 Shell 15 S 6 bf 50 - 50 1.053065419458 4.771371239284 -1.241984620420 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 H16 Shell 16 S 6 bf 51 - 51 2.198598421888 2.267960286645 -3.227678605238 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 C17 Shell 17 SP 6 bf 52 - 55 0.970756268543 -2.533896137731 -1.957797761748 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 H18 Shell 18 S 6 bf 56 - 56 1.223527860235 -4.534137242606 -1.590743026875 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 2.236400367982 -1.864619433640 -3.430580389852 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 337.7144319804 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=1902639. 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) = 0.405515719626E-02 A.U. after 22 cycles NFock= 21 Conv=0.62D-08 -V/T= 1.0001 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=1.45D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=2.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.28D-04 Max=5.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.95D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.97D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=6.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.76D-07 Max=3.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.06D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.85D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=6.43D-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 -- -1.17929 -1.10959 -1.09166 -1.03155 -0.99709 Alpha occ. eigenvalues -- -0.90988 -0.85917 -0.78225 -0.73695 -0.73120 Alpha occ. eigenvalues -- -0.64077 -0.61975 -0.60094 -0.55563 -0.55235 Alpha occ. eigenvalues -- -0.54157 -0.53706 -0.53275 -0.52211 -0.51245 Alpha occ. eigenvalues -- -0.48188 -0.46679 -0.44374 -0.43544 -0.43190 Alpha occ. eigenvalues -- -0.41531 -0.39852 -0.33232 -0.32640 Alpha virt. eigenvalues -- -0.05534 -0.01551 0.01607 0.02781 0.04738 Alpha virt. eigenvalues -- 0.08216 0.10183 0.13103 0.13423 0.14898 Alpha virt. eigenvalues -- 0.15988 0.16973 0.17559 0.18352 0.19648 Alpha virt. eigenvalues -- 0.19751 0.20187 0.20429 0.20814 0.21393 Alpha virt. eigenvalues -- 0.21516 0.21540 0.22060 0.28899 0.29218 Alpha virt. eigenvalues -- 0.30076 0.30123 0.33676 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17929 -1.10959 -1.09166 -1.03155 -0.99709 1 1 C 1S 0.00840 0.29619 -0.04853 0.38815 -0.17040 2 1PX 0.00565 0.09987 -0.01455 0.03935 -0.07424 3 1PY -0.00149 -0.04135 0.00665 -0.06270 -0.12321 4 1PZ -0.00229 -0.04917 0.00770 -0.02207 0.03203 5 2 C 1S 0.01755 0.32648 -0.05003 0.17576 -0.38222 6 1PX 0.00942 0.01932 -0.00022 -0.15073 -0.03868 7 1PY -0.00689 -0.11590 0.01674 -0.06866 0.00166 8 1PZ -0.00293 -0.01235 0.00232 0.06653 0.01815 9 3 C 1S 0.05948 0.41271 -0.06038 -0.24890 -0.30344 10 1PX 0.02471 -0.02893 0.00355 -0.18547 0.00332 11 1PY -0.01065 -0.06261 0.00530 0.02270 -0.20332 12 1PZ 0.00288 0.03088 0.00403 0.06651 -0.02597 13 4 C 1S 0.06209 0.41338 -0.05878 -0.25186 0.29729 14 1PX 0.02632 -0.03081 0.00403 -0.18575 0.00199 15 1PY 0.00952 0.05872 -0.00650 -0.03216 -0.20522 16 1PZ 0.00411 0.03601 0.00404 0.06418 0.01231 17 5 C 1S 0.01860 0.32710 -0.04872 0.17276 0.38326 18 1PX 0.00995 0.01532 0.00089 -0.15374 0.03595 19 1PY 0.00741 0.11726 -0.01682 0.05795 0.00485 20 1PZ -0.00257 -0.00393 0.00102 0.07143 -0.01672 21 6 C 1S 0.00853 0.29627 -0.04813 0.38701 0.17546 22 1PX 0.00575 0.09828 -0.01402 0.03638 0.07859 23 1PY 0.00175 0.04844 -0.00800 0.06634 -0.11670 24 1PZ -0.00222 -0.04596 0.00708 -0.01713 -0.04087 25 7 H 1S 0.00148 0.08379 -0.01440 0.14427 -0.06880 26 8 H 1S 0.00580 0.09944 -0.01577 0.04646 -0.17486 27 9 H 1S 0.00637 0.09965 -0.01518 0.04507 0.17498 28 10 H 1S 0.00151 0.08381 -0.01426 0.14384 0.07090 29 11 O 1S 0.42832 -0.15879 -0.57021 0.08785 -0.00238 30 1PX -0.22803 0.04887 0.17972 -0.00861 0.00003 31 1PY -0.00748 0.00147 0.00240 -0.00088 -0.01145 32 1PZ 0.12344 -0.03185 -0.04342 0.03052 -0.00157 33 12 O 1S 0.44558 0.02142 0.58784 0.06816 -0.00476 34 1PX 0.09630 -0.01918 0.02819 0.02654 -0.00116 35 1PY 0.01406 0.00016 0.01095 0.00124 -0.01156 36 1PZ -0.24618 -0.00877 -0.18219 -0.00647 -0.00010 37 13 S 1S 0.63379 -0.02772 -0.00752 -0.02295 0.00077 38 1PX 0.15145 -0.12106 -0.30172 0.09669 -0.00291 39 1PY -0.01152 -0.00176 -0.02080 -0.00074 -0.04859 40 1PZ 0.14260 0.00146 0.36606 0.07580 -0.00611 41 1D 0 0.04121 0.00562 0.07692 0.00432 -0.00018 42 1D+1 -0.07248 0.01521 0.00953 -0.01614 0.00091 43 1D-1 -0.00708 0.00034 -0.00553 -0.00131 0.00374 44 1D+2 0.05166 -0.01261 -0.04408 0.00711 -0.00006 45 1D-2 0.00433 -0.00054 -0.00040 0.00042 0.00449 46 14 C 1S 0.06408 0.19835 -0.05005 -0.31347 -0.30444 47 1PX 0.00787 -0.08699 0.00049 0.05274 0.10062 48 1PY -0.02732 -0.06782 0.01313 0.08101 0.00202 49 1PZ 0.01604 0.02671 0.00653 -0.00550 -0.03440 50 15 H 1S 0.02147 0.06470 -0.01678 -0.10502 -0.14127 51 16 H 1S 0.03717 0.06937 -0.03560 -0.14219 -0.09440 52 17 C 1S 0.07175 0.19916 -0.05012 -0.31947 0.30009 53 1PX 0.00956 -0.08991 -0.00101 0.05687 -0.09846 54 1PY 0.02727 0.06209 -0.01361 -0.07806 -0.00608 55 1PZ 0.02131 0.03130 0.00713 -0.01133 0.03326 56 18 H 1S 0.02511 0.06512 -0.01670 -0.10772 0.14018 57 19 H 1S 0.03972 0.06954 -0.03664 -0.14401 0.09347 6 7 8 9 10 O O O O O Eigenvalues -- -0.90988 -0.85917 -0.78225 -0.73695 -0.73120 1 1 C 1S 0.28386 0.29106 0.10335 0.24755 0.00932 2 1PX 0.05944 -0.15113 -0.10595 -0.07948 0.04220 3 1PY 0.18665 -0.12407 -0.20582 0.14083 0.05826 4 1PZ -0.02419 0.07163 0.04302 0.04253 -0.01402 5 2 C 1S 0.28025 -0.18810 -0.29142 -0.13102 0.01532 6 1PX -0.16905 -0.14682 0.02049 -0.25659 -0.05601 7 1PY -0.01871 0.01227 -0.19674 -0.01759 -0.01680 8 1PZ 0.07714 0.07842 -0.02020 0.12567 0.03707 9 3 C 1S -0.13524 -0.19454 0.20499 -0.20405 -0.06422 10 1PX -0.15562 0.21373 0.04783 0.14082 -0.00727 11 1PY -0.09098 0.08033 -0.30883 -0.10951 -0.06949 12 1PZ 0.05484 -0.07983 -0.04537 -0.07624 0.04296 13 4 C 1S 0.12651 -0.20206 0.20717 0.21327 0.00626 14 1PX 0.16151 0.21321 0.03704 -0.12063 -0.05857 15 1PY -0.08192 -0.06165 0.31148 -0.13865 0.02263 16 1PZ -0.06156 -0.08387 -0.02231 0.04501 0.07226 17 5 C 1S -0.28293 -0.18430 -0.29116 0.11719 0.06247 18 1PX 0.16485 -0.15264 0.01514 0.25962 0.03468 19 1PY -0.00725 -0.02352 0.19833 -0.00494 0.01127 20 1PZ -0.07563 0.08043 -0.00660 -0.13153 -0.00669 21 6 C 1S -0.27604 0.29885 0.10163 -0.23435 -0.07603 22 1PX -0.06861 -0.15455 -0.11321 0.05285 0.06882 23 1PY 0.18406 0.10778 0.19913 0.15590 -0.00201 24 1PZ 0.03905 0.07977 0.05782 -0.02314 -0.02877 25 7 H 1S 0.13998 0.18582 0.05439 0.19881 -0.00495 26 8 H 1S 0.11610 -0.07340 -0.25000 -0.06648 -0.00346 27 9 H 1S -0.11716 -0.07183 -0.24979 0.06447 0.02115 28 10 H 1S -0.13573 0.19015 0.05320 -0.18332 -0.07396 29 11 O 1S -0.00659 -0.12170 0.02886 0.09014 -0.48753 30 1PX -0.00080 -0.02806 0.00642 0.04740 -0.26419 31 1PY -0.02055 0.00005 0.00172 0.04529 0.00309 32 1PZ -0.00274 -0.02678 0.00342 -0.01169 0.09227 33 12 O 1S -0.00564 -0.06242 -0.00444 0.08780 -0.48963 34 1PX -0.00145 -0.01737 -0.00460 -0.00878 0.05623 35 1PY -0.01840 0.00010 0.00194 0.03204 0.02282 36 1PZ -0.00179 -0.02316 -0.00163 0.05047 -0.27702 37 13 S 1S 0.00433 0.09584 -0.00776 -0.09042 0.49591 38 1PX -0.00544 -0.08082 -0.00379 0.01477 -0.06648 39 1PY -0.07041 0.00024 0.00415 0.09005 0.01931 40 1PZ -0.00877 -0.07266 0.00461 0.01874 -0.05509 41 1D 0 0.00022 0.00154 -0.00214 0.00050 -0.00667 42 1D+1 0.00134 0.01237 -0.00068 -0.00232 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1PX 1.03353 23 1PY 0.99350 24 1PZ 0.99016 25 7 H 1S 0.84978 26 8 H 1S 0.84463 27 9 H 1S 0.84454 28 10 H 1S 0.84983 29 11 O 1S 1.87422 30 1PX 1.51383 31 1PY 1.64643 32 1PZ 1.64056 33 12 O 1S 1.87485 34 1PX 1.67013 35 1PY 1.63784 36 1PZ 1.46323 37 13 S 1S 1.79639 38 1PX 0.81503 39 1PY 0.75545 40 1PZ 0.80591 41 1D 0 0.10689 42 1D+1 0.20046 43 1D-1 0.05574 44 1D+2 0.06718 45 1D-2 0.04718 46 14 C 1S 1.13326 47 1PX 1.05958 48 1PY 1.12666 49 1PZ 1.09139 50 15 H 1S 0.83445 51 16 H 1S 0.82541 52 17 C 1S 1.13383 53 1PX 1.05816 54 1PY 1.13665 55 1PZ 1.08863 56 18 H 1S 0.83368 57 19 H 1S 0.82340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126232 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171840 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.949270 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.950149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125285 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.849781 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844545 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849826 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.675042 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.646054 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.650244 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.410887 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834451 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825405 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.417273 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833684 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823396 Mulliken charges: 1 1 C -0.126232 2 C -0.171840 3 C 0.050730 4 C 0.049851 5 C -0.172006 6 C -0.125285 7 H 0.150219 8 H 0.155370 9 H 0.155455 10 H 0.150174 11 O -0.675042 12 O -0.646054 13 S 1.349756 14 C -0.410887 15 H 0.165549 16 H 0.174595 17 C -0.417273 18 H 0.166316 19 H 0.176604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023987 2 C -0.016470 3 C 0.050730 4 C 0.049851 5 C -0.016551 6 C 0.024889 11 O -0.675042 12 O -0.646054 13 S 1.349756 14 C -0.070744 17 C -0.074353 APT charges: 1 1 C -0.126232 2 C -0.171840 3 C 0.050730 4 C 0.049851 5 C -0.172006 6 C -0.125285 7 H 0.150219 8 H 0.155370 9 H 0.155455 10 H 0.150174 11 O -0.675042 12 O -0.646054 13 S 1.349756 14 C -0.410887 15 H 0.165549 16 H 0.174595 17 C -0.417273 18 H 0.166316 19 H 0.176604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023987 2 C -0.016470 3 C 0.050730 4 C 0.049851 5 C -0.016551 6 C 0.024889 11 O -0.675042 12 O -0.646054 13 S 1.349756 14 C -0.070744 17 C -0.074353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2120 Y= 0.1208 Z= -1.9528 Tot= 3.7610 N-N= 3.377144319804D+02 E-N=-6.035265852576D+02 KE=-3.434154516343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179292 -0.911414 2 O -1.109590 -1.101099 3 O -1.091661 -0.871018 4 O -1.031548 -1.024822 5 O -0.997090 -1.002754 6 O -0.909876 -0.910158 7 O -0.859170 -0.859582 8 O -0.782252 -0.777112 9 O -0.736948 -0.731759 10 O -0.731200 -0.611912 11 O -0.640774 -0.624451 12 O -0.619751 -0.575657 13 O -0.600943 -0.606641 14 O -0.555631 -0.466461 15 O -0.552347 -0.409278 16 O -0.541575 -0.424659 17 O -0.537061 -0.519930 18 O -0.532754 -0.428488 19 O -0.522109 -0.533954 20 O -0.512449 -0.481423 21 O -0.481879 -0.442413 22 O -0.466793 -0.448177 23 O -0.443744 -0.438920 24 O -0.435442 -0.269226 25 O -0.431898 -0.268517 26 O -0.415309 -0.380948 27 O -0.398516 -0.404589 28 O -0.332315 -0.324673 29 O -0.326396 -0.320738 30 V -0.055343 -0.292378 31 V -0.015515 -0.178796 32 V 0.016069 -0.263755 33 V 0.027807 -0.229123 34 V 0.047381 -0.097499 35 V 0.082159 -0.238511 36 V 0.101826 -0.037852 37 V 0.131032 -0.213924 38 V 0.134233 -0.206641 39 V 0.148976 -0.229110 40 V 0.159882 -0.195895 41 V 0.169731 -0.218170 42 V 0.175591 -0.197779 43 V 0.183517 -0.207453 44 V 0.196481 -0.235140 45 V 0.197514 -0.223353 46 V 0.201868 -0.240587 47 V 0.204285 -0.244479 48 V 0.208141 -0.268299 49 V 0.213931 -0.231124 50 V 0.215160 -0.230344 51 V 0.215404 -0.232512 52 V 0.220598 -0.224066 53 V 0.288990 -0.078475 54 V 0.292183 -0.123668 55 V 0.300760 -0.084762 56 V 0.301229 -0.106798 57 V 0.336760 -0.035921 Total kinetic energy from orbitals=-3.434154516343D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.998 1.365 83.957 -26.570 -0.387 56.623 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 0.000006381 0.000025881 0.000000495 2 6 0.000006573 -0.000000592 -0.000016700 3 6 -0.000020817 0.000041575 0.000015209 4 6 -0.000012001 -0.000042597 0.000012955 5 6 0.000038115 0.000018700 -0.000031574 6 6 -0.000023263 -0.000049739 0.000012101 7 1 0.000000373 -0.000004485 0.000000982 8 1 -0.000003419 0.000011938 0.000001103 9 1 -0.000000109 -0.000006064 0.000002555 10 1 -0.000003590 0.000004164 0.000005441 11 8 0.000012307 0.000020365 -0.000017173 12 8 -0.000003459 -0.000024608 0.000001325 13 16 0.000970897 0.001096343 0.000969505 14 6 -0.000965043 -0.001103575 -0.000918657 15 1 -0.000021957 0.000004948 -0.000005673 16 1 0.000000160 0.000010656 -0.000010906 17 6 0.000032687 0.000011608 0.000000679 18 1 -0.000013571 -0.000006858 -0.000007177 19 1 -0.000000264 -0.000007660 -0.000014490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103575 RMS 0.000326960 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001554092 RMS 0.000155224 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04417 0.00540 0.00682 0.00710 0.00846 Eigenvalues --- 0.00859 0.01090 0.01579 0.01651 0.01803 Eigenvalues --- 0.01922 0.02057 0.02246 0.02325 0.02521 Eigenvalues --- 0.02850 0.02981 0.03040 0.03692 0.04062 Eigenvalues --- 0.04265 0.04805 0.05227 0.07846 0.10311 Eigenvalues --- 0.10928 0.11033 0.11050 0.11255 0.12340 Eigenvalues --- 0.14801 0.14942 0.15972 0.22546 0.25635 Eigenvalues --- 0.26008 0.26200 0.26940 0.27250 0.27653 Eigenvalues --- 0.27991 0.31162 0.35502 0.39133 0.42922 Eigenvalues --- 0.49722 0.52251 0.56052 0.60029 0.63608 Eigenvalues --- 0.70367 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D32 D22 1 0.56011 0.53690 0.29768 0.25864 -0.22916 D19 R17 A26 A32 R9 1 -0.18118 0.12207 -0.11471 -0.10570 -0.10559 RFO step: Lambda0=2.117646199D-05 Lambda=-1.28195511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01636788 RMS(Int)= 0.00013778 Iteration 2 RMS(Cart)= 0.00014492 RMS(Int)= 0.00006563 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56084 0.00001 0.00000 -0.00048 -0.00049 2.56036 R2 2.73520 0.00003 0.00000 0.00116 0.00116 2.73636 R3 2.05895 0.00000 0.00000 -0.00003 -0.00003 2.05892 R4 2.75404 0.00001 0.00000 -0.00005 -0.00005 2.75399 R5 2.05948 0.00001 0.00000 0.00012 0.00012 2.05960 R6 2.75638 -0.00007 0.00000 0.00245 0.00253 2.75892 R7 2.59654 -0.00002 0.00000 0.00032 0.00033 2.59687 R8 2.75137 0.00001 0.00000 0.00266 0.00266 2.75403 R9 2.60261 -0.00009 0.00000 -0.00588 -0.00581 2.59681 R10 2.56151 -0.00003 0.00000 -0.00117 -0.00116 2.56035 R11 2.05958 0.00001 0.00000 0.00002 0.00002 2.05960 R12 2.05889 -0.00001 0.00000 0.00004 0.00004 2.05893 R13 2.69457 -0.00002 0.00000 -0.00042 -0.00042 2.69415 R14 2.69120 0.00000 0.00000 -0.00042 -0.00042 2.69078 R15 4.53534 -0.00155 0.00000 -0.06107 -0.06112 4.47422 R16 4.39892 -0.00002 0.00000 0.07523 0.07509 4.47402 R17 4.67061 -0.00006 0.00000 0.01427 0.01432 4.68492 R18 2.04758 0.00001 0.00000 0.00086 0.00086 2.04844 R19 2.05032 -0.00001 0.00000 0.00170 0.00170 2.05202 R20 2.04929 0.00001 0.00000 -0.00092 -0.00092 2.04837 R21 2.05399 0.00002 0.00000 -0.00204 -0.00196 2.05203 A1 2.10470 0.00000 0.00000 0.00006 0.00006 2.10477 A2 2.12243 0.00001 0.00000 0.00033 0.00033 2.12275 A3 2.05604 0.00000 0.00000 -0.00039 -0.00039 2.05565 A4 2.11893 -0.00002 0.00000 0.00014 0.00014 2.11907 A5 2.11941 0.00001 0.00000 0.00010 0.00010 2.11951 A6 2.04472 0.00000 0.00000 -0.00023 -0.00023 2.04448 A7 2.05846 0.00001 0.00000 0.00063 0.00063 2.05909 A8 2.11769 0.00000 0.00000 0.00081 0.00081 2.11851 A9 2.09314 -0.00002 0.00000 -0.00202 -0.00202 2.09112 A10 2.06070 0.00001 0.00000 -0.00166 -0.00169 2.05901 A11 2.08800 -0.00012 0.00000 0.00315 0.00322 2.09122 A12 2.11935 0.00011 0.00000 -0.00083 -0.00087 2.11847 A13 2.11853 -0.00001 0.00000 0.00054 0.00055 2.11908 A14 2.04546 0.00000 0.00000 -0.00099 -0.00100 2.04446 A15 2.11907 0.00000 0.00000 0.00045 0.00045 2.11951 A16 2.10447 0.00000 0.00000 0.00032 0.00033 2.10479 A17 2.05627 0.00000 0.00000 -0.00062 -0.00063 2.05564 A18 2.12244 0.00000 0.00000 0.00031 0.00030 2.12274 A19 2.24128 0.00001 0.00000 0.00317 0.00309 2.24438 A20 1.87380 -0.00008 0.00000 -0.00459 -0.00458 1.86923 A21 1.86905 -0.00002 0.00000 -0.00004 -0.00003 1.86902 A22 1.47287 -0.00002 0.00000 0.00030 0.00034 1.47322 A23 1.98670 0.00003 0.00000 -0.00393 -0.00388 1.98281 A24 1.97764 -0.00003 0.00000 0.00442 0.00449 1.98213 A25 2.42997 -0.00002 0.00000 0.00112 0.00102 2.43099 A26 1.28059 0.00014 0.00000 -0.00111 -0.00132 1.27927 A27 1.18442 0.00009 0.00000 0.00240 0.00248 1.18690 A28 1.58290 0.00013 0.00000 0.01129 0.01135 1.59426 A29 2.11604 -0.00004 0.00000 -0.00076 -0.00070 2.11534 A30 2.16970 0.00004 0.00000 -0.00255 -0.00284 2.16686 A31 1.99308 -0.00011 0.00000 -0.01534 -0.01540 1.97767 A32 1.42892 0.00000 0.00000 0.01693 0.01702 1.44594 A33 1.95227 0.00000 0.00000 -0.00135 -0.00127 1.95100 A34 1.61102 -0.00014 0.00000 -0.01695 -0.01684 1.59419 A35 2.11222 0.00000 0.00000 0.00325 0.00322 2.11544 A36 2.16029 -0.00001 0.00000 0.00702 0.00678 2.16707 A37 1.96057 0.00015 0.00000 0.01632 0.01628 1.97685 A38 1.95031 0.00002 0.00000 0.00080 0.00056 1.95087 D1 0.02597 0.00001 0.00000 0.00003 0.00002 0.02599 D2 -3.13369 0.00003 0.00000 0.00020 0.00018 -3.13351 D3 -3.12083 -0.00001 0.00000 0.00014 0.00014 -3.12069 D4 0.00269 0.00001 0.00000 0.00031 0.00030 0.00300 D5 -0.00048 -0.00002 0.00000 0.00035 0.00035 -0.00013 D6 3.13615 -0.00001 0.00000 0.00044 0.00044 3.13659 D7 -3.13706 0.00000 0.00000 0.00024 0.00024 -3.13683 D8 -0.00044 0.00001 0.00000 0.00033 0.00033 -0.00011 D9 -0.02360 0.00002 0.00000 -0.00148 -0.00147 -0.02506 D10 -2.98667 0.00006 0.00000 0.00240 0.00237 -2.98430 D11 3.13533 0.00001 0.00000 -0.00164 -0.00163 3.13370 D12 0.17225 0.00004 0.00000 0.00224 0.00221 0.17446 D13 -0.00292 -0.00005 0.00000 0.00251 0.00251 -0.00041 D14 -2.96114 -0.00005 0.00000 -0.00132 -0.00134 -2.96248 D15 2.96277 -0.00009 0.00000 -0.00101 -0.00098 2.96179 D16 0.00455 -0.00008 0.00000 -0.00484 -0.00483 -0.00028 D17 2.18212 -0.00011 0.00000 -0.01913 -0.01917 2.16296 D18 0.10299 -0.00005 0.00000 -0.00805 -0.00807 0.09492 D19 -2.69394 -0.00002 0.00000 0.00949 0.00949 -2.68444 D20 -0.77746 -0.00008 0.00000 -0.01545 -0.01553 -0.79299 D21 -2.85660 -0.00001 0.00000 -0.00437 -0.00443 -2.86102 D22 0.62966 0.00001 0.00000 0.01317 0.01313 0.64280 D23 0.02786 0.00005 0.00000 -0.00223 -0.00223 0.02563 D24 -3.13097 0.00002 0.00000 -0.00220 -0.00221 -3.13318 D25 2.98262 0.00002 0.00000 0.00211 0.00213 2.98475 D26 -0.17622 0.00000 0.00000 0.00214 0.00215 -0.17406 D27 0.80338 -0.00017 0.00000 -0.01001 -0.01000 0.79338 D28 2.86115 -0.00008 0.00000 -0.00078 -0.00076 2.86039 D29 -0.67729 -0.00005 0.00000 0.03435 0.03446 -0.64283 D30 -2.14851 -0.00016 0.00000 -0.01391 -0.01392 -2.16243 D31 -0.09074 -0.00007 0.00000 -0.00467 -0.00467 -0.09542 D32 2.65400 -0.00004 0.00000 0.03046 0.03054 2.68454 D33 -0.02680 -0.00001 0.00000 0.00077 0.00078 -0.02602 D34 3.11995 -0.00002 0.00000 0.00069 0.00069 3.12064 D35 3.13276 0.00001 0.00000 0.00076 0.00077 3.13353 D36 -0.00367 0.00001 0.00000 0.00068 0.00068 -0.00299 D37 2.67844 0.00005 0.00000 0.00281 0.00280 2.68124 D38 -1.42250 0.00004 0.00000 0.00316 0.00316 -1.41934 D39 0.50385 0.00003 0.00000 0.00868 0.00858 0.51243 D40 -1.01839 0.00000 0.00000 -0.00309 -0.00305 -1.02144 D41 1.16386 0.00000 0.00000 -0.00273 -0.00269 1.16117 D42 3.09020 -0.00001 0.00000 0.00278 0.00273 3.09294 D43 0.87768 0.00002 0.00000 0.00205 0.00208 0.87976 D44 3.05993 0.00001 0.00000 0.00241 0.00244 3.06237 D45 -1.29691 0.00001 0.00000 0.00792 0.00786 -1.28905 D46 1.34772 0.00000 0.00000 -0.00082 -0.00088 1.34683 D47 -2.75322 -0.00001 0.00000 -0.00046 -0.00053 -2.75375 D48 -0.82687 -0.00002 0.00000 0.00505 0.00490 -0.82198 D49 -2.68453 -0.00005 0.00000 0.00297 0.00295 -2.68158 D50 1.41633 -0.00003 0.00000 0.00276 0.00288 1.41920 D51 1.03001 0.00000 0.00000 -0.00766 -0.00777 1.02224 D52 -1.15232 0.00002 0.00000 -0.00787 -0.00784 -1.16016 D53 -0.87755 -0.00009 0.00000 -0.00221 -0.00227 -0.87983 D54 -3.05988 -0.00007 0.00000 -0.00242 -0.00235 -3.06223 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.087461 0.001800 NO RMS Displacement 0.016396 0.001200 NO Predicted change in Energy=-5.442406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862511 0.677485 -0.475540 2 6 0 1.820038 1.400794 -0.000378 3 6 0 0.665852 0.756803 0.613615 4 6 0 0.647667 -0.701737 0.675268 5 6 0 1.784655 -1.423686 0.118511 6 6 0 2.844346 -0.769145 -0.414713 7 1 0 3.735612 1.156224 -0.917793 8 1 0 1.815964 2.489725 -0.045977 9 1 0 1.753267 -2.512156 0.164480 10 1 0 3.704668 -1.305043 -0.814402 11 8 0 -3.123846 0.054264 0.177225 12 8 0 -1.419569 -0.048646 -1.740466 13 16 0 -1.808915 0.014927 -0.372306 14 6 0 -0.466888 1.468111 0.928855 15 1 0 -0.570450 2.510919 0.651620 16 1 0 -1.163571 1.188631 1.713496 17 6 0 -0.501907 -1.355590 1.048504 18 1 0 -0.631977 -2.415009 0.859668 19 1 0 -1.190530 -0.993928 1.806230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354882 0.000000 3 C 2.453134 1.457347 0.000000 4 C 2.851692 2.500318 1.459956 0.000000 5 C 2.435075 2.827203 2.500276 1.457370 0.000000 6 C 1.448022 2.435059 2.851633 2.453161 1.354879 7 H 1.089533 2.137963 3.453719 3.940211 3.396483 8 H 2.136352 1.089893 2.181935 3.474268 3.916991 9 H 3.437129 3.916991 3.474232 2.181942 1.089892 10 H 2.180475 3.396472 3.940158 3.453744 2.137956 11 O 6.054005 5.127054 3.878893 3.878646 5.126516 12 O 4.523662 3.952700 3.246449 3.245884 3.951403 13 S 4.719308 3.902341 2.765302 2.765107 3.901827 14 C 3.698961 2.469420 1.374203 2.452504 3.753477 15 H 4.051813 2.715126 2.146348 3.435917 4.616474 16 H 4.611126 3.447362 2.177843 2.816379 4.249731 17 C 4.216090 3.753563 2.452548 1.374172 2.469390 18 H 4.853632 4.616537 3.435883 2.146344 2.715169 19 H 4.942392 4.249947 2.816655 2.177940 3.447435 6 7 8 9 10 6 C 0.000000 7 H 2.180479 0.000000 8 H 3.437116 2.494661 0.000000 9 H 2.136353 4.307902 5.006699 0.000000 10 H 1.089538 2.463632 4.307893 2.494654 0.000000 11 O 6.053735 7.033174 5.512079 5.511162 7.032756 12 O 4.523021 5.357648 4.447842 4.445739 5.356673 13 S 4.719047 5.686994 4.401235 4.400390 5.686596 14 C 4.216011 4.600911 2.684289 4.621242 5.303886 15 H 4.853525 4.779165 2.486375 5.555920 5.915016 16 H 4.942221 5.561180 3.696785 4.960163 6.025648 17 C 3.698963 5.303970 4.621348 2.684204 4.600897 18 H 4.051880 5.915142 5.555990 2.486385 4.779229 19 H 4.611219 6.025805 4.960395 3.696796 5.561247 11 12 13 14 15 11 O 0.000000 12 O 2.567623 0.000000 13 S 1.425684 1.423901 0.000000 14 C 3.102151 3.214565 2.367658 0.000000 15 H 3.574918 3.604782 2.968535 1.083990 0.000000 16 H 2.736712 3.677804 2.478834 1.085881 1.796613 17 C 3.101835 3.213808 2.367549 2.826451 3.887429 18 H 3.573857 3.602871 2.967749 3.887243 4.930703 19 H 2.736801 3.677645 2.479155 2.712025 3.741869 16 17 18 19 16 H 0.000000 17 C 2.711655 0.000000 18 H 3.741368 1.083949 0.000000 19 H 2.184695 1.085886 1.796505 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 -2.852673 0.723454 0.446660 2 6 0 -1.801716 1.413552 -0.058275 3 6 0 -0.655871 0.730491 -0.645069 4 6 0 -0.655574 -0.729464 -0.646011 5 6 0 -1.800973 -1.413651 -0.059599 6 6 0 -2.852250 -0.724567 0.446047 7 1 0 -3.719580 1.230832 0.868707 8 1 0 -1.784288 2.503305 -0.058004 9 1 0 -1.782936 -2.503394 -0.060263 10 1 0 -3.718823 -1.232799 0.867763 11 8 0 3.125211 0.000327 -0.180214 12 8 0 1.420969 -0.001859 1.740267 13 16 0 1.810232 -0.000011 0.370608 14 6 0 0.485297 1.414143 -0.989731 15 1 0 0.601782 2.466230 -0.756114 16 1 0 1.178030 1.093761 -1.762138 17 6 0 0.485685 -1.412308 -0.991846 18 1 0 0.602894 -2.464472 -0.759127 19 1 0 1.178221 -1.090933 -1.764026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052236 0.7013493 0.6548362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7281765220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\exochelTS_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.022833 0.000146 0.003940 Ang= 2.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400191757325E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0001 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 0.000018333 -0.000041372 -0.000006820 2 6 -0.000041323 -0.000004357 0.000028138 3 6 0.000125046 -0.000104350 -0.000021723 4 6 0.000169555 0.000105581 -0.000055836 5 6 -0.000048525 0.000009751 0.000042508 6 6 0.000024348 0.000039400 -0.000012093 7 1 -0.000000410 -0.000000254 -0.000000629 8 1 -0.000000649 -0.000000779 -0.000000567 9 1 0.000000523 0.000000169 -0.000000831 10 1 -0.000001638 0.000000522 -0.000000774 11 8 -0.000039571 0.000007036 -0.000001726 12 8 0.000000795 0.000008312 -0.000033678 13 16 -0.000018491 -0.000015510 0.000003747 14 6 -0.000092831 0.000017267 -0.000009747 15 1 0.000012723 0.000014224 0.000013851 16 1 0.000000850 0.000017448 0.000031945 17 6 -0.000157322 -0.000008988 -0.000039752 18 1 0.000032844 -0.000044576 0.000031741 19 1 0.000015743 0.000000477 0.000032245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169555 RMS 0.000047251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135355 RMS 0.000023066 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.04409 0.00540 0.00678 0.00710 0.00850 Eigenvalues --- 0.00861 0.01090 0.01579 0.01652 0.01803 Eigenvalues --- 0.01923 0.02056 0.02246 0.02325 0.02519 Eigenvalues --- 0.02850 0.02981 0.03040 0.03693 0.04065 Eigenvalues --- 0.04265 0.04808 0.05235 0.07841 0.10311 Eigenvalues --- 0.10928 0.11033 0.11050 0.11254 0.12339 Eigenvalues --- 0.14801 0.14942 0.15972 0.22543 0.25635 Eigenvalues --- 0.26008 0.26200 0.26939 0.27250 0.27653 Eigenvalues --- 0.27991 0.31165 0.35511 0.39133 0.42922 Eigenvalues --- 0.49722 0.52252 0.56052 0.60034 0.63608 Eigenvalues --- 0.70367 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D32 D22 1 -0.56295 -0.53382 -0.29803 -0.25882 0.22960 D19 R17 A26 A32 R9 1 0.18096 -0.12269 0.11541 0.10711 0.10517 RFO step: Lambda0=1.914008238D-08 Lambda=-3.71704770D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041110 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56036 0.00002 0.00000 0.00006 0.00006 2.56041 R2 2.73636 -0.00004 0.00000 -0.00007 -0.00007 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75399 -0.00003 0.00000 -0.00008 -0.00008 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75892 -0.00008 0.00000 -0.00021 -0.00021 2.75870 R7 2.59687 0.00011 0.00000 0.00016 0.00016 2.59702 R8 2.75403 -0.00004 0.00000 -0.00013 -0.00013 2.75391 R9 2.59681 0.00014 0.00000 0.00023 0.00023 2.59704 R10 2.56035 0.00002 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.69415 0.00004 0.00000 0.00006 0.00006 2.69421 R14 2.69078 0.00003 0.00000 0.00006 0.00006 2.69084 R15 4.47422 0.00003 0.00000 0.00082 0.00082 4.47504 R16 4.47402 0.00003 0.00000 0.00063 0.00063 4.47465 R17 4.68492 0.00001 0.00000 0.00032 0.00032 4.68524 R18 2.04844 0.00001 0.00000 0.00003 0.00003 2.04847 R19 2.05202 0.00002 0.00000 0.00001 0.00001 2.05203 R20 2.04837 0.00003 0.00000 0.00010 0.00010 2.04847 R21 2.05203 0.00001 0.00000 0.00001 0.00001 2.05204 A1 2.10477 -0.00001 0.00000 0.00000 0.00000 2.10477 A2 2.12275 0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A4 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11904 A5 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A6 2.04448 0.00000 0.00000 0.00004 0.00004 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00001 0.00001 2.11852 A9 2.09112 -0.00001 0.00000 0.00003 0.00003 2.09114 A10 2.05901 0.00002 0.00000 0.00009 0.00009 2.05910 A11 2.09122 -0.00002 0.00000 -0.00007 -0.00007 2.09114 A12 2.11847 0.00000 0.00000 0.00004 0.00004 2.11852 A13 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A14 2.04446 0.00000 0.00000 0.00007 0.00007 2.04453 A15 2.11951 0.00000 0.00000 -0.00003 -0.00003 2.11949 A16 2.10479 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A17 2.05564 0.00001 0.00000 0.00004 0.00004 2.05568 A18 2.12274 0.00001 0.00000 -0.00001 -0.00001 2.12273 A19 2.24438 -0.00001 0.00000 -0.00018 -0.00018 2.24419 A20 1.86923 0.00001 0.00000 0.00021 0.00021 1.86944 A21 1.86902 0.00001 0.00000 0.00036 0.00036 1.86938 A22 1.47322 0.00001 0.00000 0.00043 0.00043 1.47364 A23 1.98281 0.00000 0.00000 -0.00039 -0.00039 1.98243 A24 1.98213 0.00001 0.00000 0.00026 0.00026 1.98239 A25 2.43099 0.00001 0.00000 0.00024 0.00024 2.43123 A26 1.27927 -0.00002 0.00000 -0.00028 -0.00028 1.27899 A27 1.18690 -0.00002 0.00000 -0.00030 -0.00030 1.18660 A28 1.59426 0.00003 0.00000 0.00010 0.00010 1.59436 A29 2.11534 -0.00001 0.00000 -0.00013 -0.00013 2.11521 A30 2.16686 0.00000 0.00000 0.00004 0.00004 2.16689 A31 1.97767 0.00000 0.00000 0.00027 0.00027 1.97795 A32 1.44594 0.00000 0.00000 0.00015 0.00015 1.44609 A33 1.95100 0.00000 0.00000 -0.00007 -0.00007 1.95092 A34 1.59419 0.00003 0.00000 0.00024 0.00024 1.59442 A35 2.11544 -0.00002 0.00000 -0.00022 -0.00022 2.11522 A36 2.16707 -0.00001 0.00000 -0.00018 -0.00018 2.16689 A37 1.97685 0.00003 0.00000 0.00095 0.00095 1.97780 A38 1.95087 0.00001 0.00000 0.00005 0.00005 1.95091 D1 0.02599 0.00000 0.00000 0.00001 0.00001 0.02600 D2 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13349 D3 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D5 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D6 3.13659 0.00000 0.00000 0.00010 0.00010 3.13669 D7 -3.13683 0.00000 0.00000 0.00013 0.00013 -3.13670 D8 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D9 -0.02506 0.00000 0.00000 -0.00026 -0.00026 -0.02533 D10 -2.98430 -0.00001 0.00000 -0.00050 -0.00050 -2.98480 D11 3.13370 0.00000 0.00000 -0.00028 -0.00028 3.13342 D12 0.17446 0.00000 0.00000 -0.00052 -0.00052 0.17395 D13 -0.00041 0.00001 0.00000 0.00038 0.00038 -0.00002 D14 -2.96248 0.00000 0.00000 0.00001 0.00001 -2.96247 D15 2.96179 0.00001 0.00000 0.00062 0.00062 2.96241 D16 -0.00028 0.00000 0.00000 0.00024 0.00024 -0.00004 D17 2.16296 0.00001 0.00000 0.00006 0.00006 2.16302 D18 0.09492 -0.00001 0.00000 -0.00030 -0.00030 0.09462 D19 -2.68444 0.00003 0.00000 0.00031 0.00031 -2.68413 D20 -0.79299 0.00000 0.00000 -0.00018 -0.00018 -0.79317 D21 -2.86102 -0.00002 0.00000 -0.00054 -0.00054 -2.86157 D22 0.64280 0.00002 0.00000 0.00007 0.00007 0.64287 D23 0.02563 0.00000 0.00000 -0.00027 -0.00027 0.02536 D24 -3.13318 0.00000 0.00000 -0.00021 -0.00021 -3.13339 D25 2.98475 0.00000 0.00000 0.00010 0.00010 2.98485 D26 -0.17406 0.00000 0.00000 0.00016 0.00016 -0.17390 D27 0.79338 -0.00001 0.00000 -0.00007 -0.00007 0.79331 D28 2.86039 0.00004 0.00000 0.00117 0.00117 2.86156 D29 -0.64283 -0.00002 0.00000 -0.00009 -0.00009 -0.64292 D30 -2.16243 -0.00001 0.00000 -0.00047 -0.00047 -2.16290 D31 -0.09542 0.00003 0.00000 0.00078 0.00078 -0.09464 D32 2.68454 -0.00002 0.00000 -0.00048 -0.00048 2.68406 D33 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D34 3.12064 0.00000 0.00000 0.00004 0.00004 3.12068 D35 3.13353 0.00000 0.00000 -0.00005 -0.00005 3.13349 D36 -0.00299 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D37 2.68124 0.00000 0.00000 0.00025 0.00025 2.68149 D38 -1.41934 0.00000 0.00000 0.00025 0.00025 -1.41909 D39 0.51243 0.00000 0.00000 0.00024 0.00024 0.51266 D40 -1.02144 0.00000 0.00000 -0.00027 -0.00027 -1.02171 D41 1.16117 0.00000 0.00000 -0.00027 -0.00027 1.16089 D42 3.09294 0.00000 0.00000 -0.00028 -0.00028 3.09265 D43 0.87976 0.00000 0.00000 -0.00002 -0.00002 0.87974 D44 3.06237 0.00000 0.00000 -0.00002 -0.00002 3.06235 D45 -1.28905 0.00000 0.00000 -0.00003 -0.00003 -1.28908 D46 1.34683 0.00000 0.00000 -0.00002 -0.00002 1.34682 D47 -2.75375 0.00000 0.00000 -0.00002 -0.00002 -2.75376 D48 -0.82198 0.00000 0.00000 -0.00003 -0.00003 -0.82201 D49 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68158 D50 1.41920 0.00000 0.00000 -0.00019 -0.00019 1.41901 D51 1.02224 0.00000 0.00000 -0.00050 -0.00050 1.02175 D52 -1.16016 -0.00001 0.00000 -0.00068 -0.00068 -1.16084 D53 -0.87983 0.00001 0.00000 0.00007 0.00007 -0.87975 D54 -3.06223 0.00000 0.00000 -0.00011 -0.00011 -3.06235 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001689 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.762821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.46 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.3742 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4574 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3742 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4239 -DE/DX = 0.0 ! ! R15 R(13,14) 2.3677 -DE/DX = 0.0 ! ! R16 R(13,17) 2.3675 -DE/DX = 0.0 ! ! R17 R(13,19) 2.4792 -DE/DX = 0.0 ! ! R18 R(14,15) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0839 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6249 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4136 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4387 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1402 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9772 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.3816 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8122 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9725 -DE/DX = 0.0 ! ! A11 A(3,4,17) 119.8178 -DE/DX = 0.0 ! ! A12 A(5,4,17) 121.3796 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4143 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.139 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4391 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5959 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7794 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6241 -DE/DX = 0.0 ! ! A19 A(11,13,12) 128.5933 -DE/DX = 0.0 ! ! A20 A(11,13,14) 107.0989 -DE/DX = 0.0 ! ! A21 A(11,13,17) 107.0869 -DE/DX = 0.0 ! ! A22 A(11,13,19) 84.409 -DE/DX = 0.0 ! ! A23 A(12,13,14) 113.6068 -DE/DX = 0.0 ! ! A24 A(12,13,17) 113.5676 -DE/DX = 0.0 ! ! A25 A(12,13,19) 139.2855 -DE/DX = 0.0 ! ! A26 A(14,13,17) 73.2966 -DE/DX = 0.0 ! ! A27 A(14,13,19) 68.0042 -DE/DX = 0.0 ! ! A28 A(3,14,13) 91.3443 -DE/DX = 0.0 ! ! A29 A(3,14,15) 121.2003 -DE/DX = 0.0 ! ! A30 A(3,14,16) 124.1518 -DE/DX = 0.0 ! ! A31 A(13,14,15) 113.3123 -DE/DX = 0.0 ! ! A32 A(13,14,16) 82.8465 -DE/DX = 0.0 ! ! A33 A(15,14,16) 111.7839 -DE/DX = 0.0 ! ! A34 A(4,17,13) 91.3401 -DE/DX = 0.0 ! ! A35 A(4,17,18) 121.2058 -DE/DX = 0.0 ! ! A36 A(4,17,19) 124.1639 -DE/DX = 0.0 ! ! A37 A(13,17,18) 113.265 -DE/DX = 0.0 ! ! A38 A(18,17,19) 111.7765 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4892 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5369 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8021 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1718 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0074 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7133 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.727 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0063 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4361 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -170.9878 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5477 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 9.9961 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0232 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -169.7374 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 169.6981 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -0.016 -DE/DX = 0.0 ! ! D17 D(2,3,14,13) 123.9282 -DE/DX = 0.0 ! ! D18 D(2,3,14,15) 5.4385 -DE/DX = 0.0 ! ! D19 D(2,3,14,16) -153.8073 -DE/DX = 0.0 ! ! D20 D(4,3,14,13) -45.4349 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) -163.9246 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) 36.8296 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4684 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5181 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 171.0135 -DE/DX = 0.0 ! ! D26 D(17,4,5,9) -9.973 -DE/DX = 0.0 ! ! D27 D(3,4,17,13) 45.4574 -DE/DX = 0.0 ! ! D28 D(3,4,17,18) 163.8884 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) -36.8315 -DE/DX = 0.0 ! ! D30 D(5,4,17,13) -123.898 -DE/DX = 0.0 ! ! D31 D(5,4,17,18) -5.4671 -DE/DX = 0.0 ! ! D32 D(5,4,17,19) 153.8131 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4907 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.7995 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5382 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1716 -DE/DX = 0.0 ! ! D37 D(11,13,14,3) 153.6237 -DE/DX = 0.0 ! ! D38 D(11,13,14,15) -81.3222 -DE/DX = 0.0 ! ! D39 D(11,13,14,16) 29.36 -DE/DX = 0.0 ! ! D40 D(12,13,14,3) -58.5241 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 66.5299 -DE/DX = 0.0 ! ! D42 D(12,13,14,16) 177.2122 -DE/DX = 0.0 ! ! D43 D(17,13,14,3) 50.4066 -DE/DX = 0.0 ! ! D44 D(17,13,14,15) 175.4607 -DE/DX = 0.0 ! ! D45 D(17,13,14,16) -73.8571 -DE/DX = 0.0 ! ! D46 D(19,13,14,3) 77.1679 -DE/DX = 0.0 ! ! D47 D(19,13,14,15) -157.7781 -DE/DX = 0.0 ! ! D48 D(19,13,14,16) -47.0958 -DE/DX = 0.0 ! ! D49 D(11,13,17,4) -153.6432 -DE/DX = 0.0 ! ! D50 D(11,13,17,18) 81.3143 -DE/DX = 0.0 ! ! D51 D(12,13,17,4) 58.5702 -DE/DX = 0.0 ! ! D52 D(12,13,17,18) -66.4724 -DE/DX = 0.0 ! ! D53 D(14,13,17,4) -50.4104 -DE/DX = 0.0 ! ! D54 D(14,13,17,18) -175.4529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862511 0.677485 -0.475540 2 6 0 1.820038 1.400794 -0.000378 3 6 0 0.665852 0.756803 0.613615 4 6 0 0.647667 -0.701737 0.675268 5 6 0 1.784655 -1.423686 0.118511 6 6 0 2.844346 -0.769145 -0.414713 7 1 0 3.735612 1.156224 -0.917793 8 1 0 1.815964 2.489725 -0.045977 9 1 0 1.753267 -2.512156 0.164480 10 1 0 3.704668 -1.305043 -0.814402 11 8 0 -3.123846 0.054264 0.177225 12 8 0 -1.419569 -0.048646 -1.740466 13 16 0 -1.808915 0.014927 -0.372306 14 6 0 -0.466888 1.468111 0.928855 15 1 0 -0.570450 2.510919 0.651620 16 1 0 -1.163571 1.188631 1.713496 17 6 0 -0.501907 -1.355590 1.048504 18 1 0 -0.631977 -2.415009 0.859668 19 1 0 -1.190530 -0.993928 1.806230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354882 0.000000 3 C 2.453134 1.457347 0.000000 4 C 2.851692 2.500318 1.459956 0.000000 5 C 2.435075 2.827203 2.500276 1.457370 0.000000 6 C 1.448022 2.435059 2.851633 2.453161 1.354879 7 H 1.089533 2.137963 3.453719 3.940211 3.396483 8 H 2.136352 1.089893 2.181935 3.474268 3.916991 9 H 3.437129 3.916991 3.474232 2.181942 1.089892 10 H 2.180475 3.396472 3.940158 3.453744 2.137956 11 O 6.054005 5.127054 3.878893 3.878646 5.126516 12 O 4.523662 3.952700 3.246449 3.245884 3.951403 13 S 4.719308 3.902341 2.765302 2.765107 3.901827 14 C 3.698961 2.469420 1.374203 2.452504 3.753477 15 H 4.051813 2.715126 2.146348 3.435917 4.616474 16 H 4.611126 3.447362 2.177843 2.816379 4.249731 17 C 4.216090 3.753563 2.452548 1.374172 2.469390 18 H 4.853632 4.616537 3.435883 2.146344 2.715169 19 H 4.942392 4.249947 2.816655 2.177940 3.447435 6 7 8 9 10 6 C 0.000000 7 H 2.180479 0.000000 8 H 3.437116 2.494661 0.000000 9 H 2.136353 4.307902 5.006699 0.000000 10 H 1.089538 2.463632 4.307893 2.494654 0.000000 11 O 6.053735 7.033174 5.512079 5.511162 7.032756 12 O 4.523021 5.357648 4.447842 4.445739 5.356673 13 S 4.719047 5.686994 4.401235 4.400390 5.686596 14 C 4.216011 4.600911 2.684289 4.621242 5.303886 15 H 4.853525 4.779165 2.486375 5.555920 5.915016 16 H 4.942221 5.561180 3.696785 4.960163 6.025648 17 C 3.698963 5.303970 4.621348 2.684204 4.600897 18 H 4.051880 5.915142 5.555990 2.486385 4.779229 19 H 4.611219 6.025805 4.960395 3.696796 5.561247 11 12 13 14 15 11 O 0.000000 12 O 2.567623 0.000000 13 S 1.425684 1.423901 0.000000 14 C 3.102151 3.214565 2.367658 0.000000 15 H 3.574918 3.604782 2.968535 1.083990 0.000000 16 H 2.736712 3.677804 2.478834 1.085881 1.796613 17 C 3.101835 3.213808 2.367549 2.826451 3.887429 18 H 3.573857 3.602871 2.967749 3.887243 4.930703 19 H 2.736801 3.677645 2.479155 2.712025 3.741869 16 17 18 19 16 H 0.000000 17 C 2.711655 0.000000 18 H 3.741368 1.083949 0.000000 19 H 2.184695 1.085886 1.796505 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 -2.852673 0.723454 0.446660 2 6 0 -1.801716 1.413552 -0.058275 3 6 0 -0.655871 0.730491 -0.645069 4 6 0 -0.655574 -0.729464 -0.646011 5 6 0 -1.800973 -1.413651 -0.059599 6 6 0 -2.852250 -0.724567 0.446047 7 1 0 -3.719580 1.230832 0.868707 8 1 0 -1.784288 2.503305 -0.058004 9 1 0 -1.782936 -2.503394 -0.060263 10 1 0 -3.718823 -1.232799 0.867763 11 8 0 3.125211 0.000327 -0.180214 12 8 0 1.420969 -0.001859 1.740267 13 16 0 1.810232 -0.000011 0.370608 14 6 0 0.485297 1.414143 -0.989731 15 1 0 0.601782 2.466230 -0.756114 16 1 0 1.178030 1.093761 -1.762138 17 6 0 0.485685 -1.412308 -0.991846 18 1 0 0.602894 -2.464472 -0.759127 19 1 0 1.178221 -1.090933 -1.764026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052236 0.7013493 0.6548362 ********************************************************************** 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 -- -1.17912 -1.10951 -1.09182 -1.03170 -0.99735 Alpha occ. eigenvalues -- -0.91018 -0.85897 -0.78217 -0.73675 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61990 -0.60122 -0.55498 -0.55256 Alpha occ. eigenvalues -- -0.54161 -0.53717 -0.53271 -0.52196 -0.51226 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43515 -0.43167 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05482 -0.01558 0.01626 0.02780 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13406 0.14854 Alpha virt. eigenvalues -- 0.15965 0.16995 0.17581 0.18358 0.19661 Alpha virt. eigenvalues -- 0.19753 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22060 0.28957 0.29297 Alpha virt. eigenvalues -- 0.30126 0.30215 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17912 -1.10951 -1.09182 -1.03170 -0.99735 1 1 C 1S 0.00849 0.29607 -0.04789 0.38784 -0.17269 2 1PX 0.00571 0.09896 -0.01420 0.03805 -0.07628 3 1PY -0.00162 -0.04470 0.00723 -0.06440 -0.11991 4 1PZ -0.00227 -0.04784 0.00740 -0.01986 0.03660 5 2 C 1S 0.01809 0.32666 -0.04911 0.17482 -0.38224 6 1PX 0.00967 0.01732 0.00020 -0.15214 -0.03738 7 1PY -0.00714 -0.11645 0.01667 -0.06367 0.00329 8 1PZ -0.00277 -0.00820 0.00173 0.06938 0.01755 9 3 C 1S 0.06078 0.41302 -0.05978 -0.25004 -0.30080 10 1PX 0.02547 -0.02936 0.00342 -0.18562 0.00022 11 1PY -0.01006 -0.06034 0.00581 0.02697 -0.20438 12 1PZ 0.00350 0.03331 0.00417 0.06582 -0.01911 13 4 C 1S 0.06081 0.41302 -0.05974 -0.25012 0.30073 14 1PX 0.02549 -0.02937 0.00344 -0.18559 -0.00016 15 1PY 0.01004 0.06029 -0.00584 -0.02707 -0.20440 16 1PZ 0.00352 0.03340 0.00417 0.06580 0.01888 17 5 C 1S 0.01811 0.32666 -0.04908 0.17473 0.38227 18 1PX 0.00968 0.01726 0.00022 -0.15218 0.03733 19 1PY 0.00715 0.11647 -0.01667 0.06352 0.00334 20 1PZ -0.00277 -0.00810 0.00171 0.06945 -0.01755 21 6 C 1S 0.00850 0.29607 -0.04788 0.38781 0.17280 22 1PX 0.00571 0.09893 -0.01418 0.03799 0.07634 23 1PY 0.00162 0.04479 -0.00725 0.06446 -0.11982 24 1PZ -0.00227 -0.04781 0.00739 -0.01981 -0.03672 25 7 H 1S 0.00150 0.08378 -0.01419 0.14413 -0.06969 26 8 H 1S 0.00609 0.09959 -0.01542 0.04591 -0.17469 27 9 H 1S 0.00610 0.09959 -0.01541 0.04587 0.17470 28 10 H 1S 0.00150 0.08378 -0.01418 0.14412 0.06974 29 11 O 1S 0.42844 -0.15871 -0.57005 0.08801 0.00001 30 1PX -0.22784 0.04876 0.17942 -0.00872 0.00000 31 1PY -0.00010 0.00002 0.00000 -0.00002 -0.01149 32 1PZ 0.12371 -0.03194 -0.04354 0.03050 -0.00001 33 12 O 1S 0.44560 0.02145 0.58786 0.06691 -0.00006 34 1PX 0.09699 -0.01915 0.02882 0.02639 -0.00001 35 1PY 0.00032 0.00001 0.00026 0.00002 -0.01150 36 1PZ -0.24610 -0.00878 -0.18223 -0.00624 0.00000 37 13 S 1S 0.63392 -0.02788 -0.00742 -0.02246 -0.00003 38 1PX 0.15131 -0.12101 -0.30234 0.09635 0.00001 39 1PY -0.00028 -0.00001 -0.00042 -0.00006 -0.04862 40 1PZ 0.14316 0.00140 0.36664 0.07503 -0.00007 41 1D 0 0.04152 0.00560 0.07699 0.00422 0.00000 42 1D+1 -0.07307 0.01522 0.00926 -0.01608 0.00001 43 1D-1 -0.00015 0.00000 -0.00013 -0.00002 0.00367 44 1D+2 0.05205 -0.01263 -0.04376 0.00719 0.00000 45 1D-2 0.00007 -0.00001 0.00002 0.00001 0.00448 46 14 C 1S 0.06759 0.19945 -0.05058 -0.31634 -0.30287 47 1PX 0.00849 -0.08854 -0.00020 0.05470 0.09980 48 1PY -0.02729 -0.06525 0.01347 0.07968 -0.00178 49 1PZ 0.01848 0.02928 0.00667 -0.00861 -0.03426 50 15 H 1S 0.02311 0.06509 -0.01692 -0.10626 -0.14082 51 16 H 1S 0.03850 0.06968 -0.03640 -0.14304 -0.09390 52 17 C 1S 0.06766 0.19945 -0.05053 -0.31639 0.30280 53 1PX 0.00850 -0.08855 -0.00020 0.05474 -0.09977 54 1PY 0.02727 0.06518 -0.01348 -0.07965 -0.00187 55 1PZ 0.01855 0.02941 0.00666 -0.00877 0.03431 56 18 H 1S 0.02316 0.06510 -0.01690 -0.10629 0.14080 57 19 H 1S 0.03851 0.06966 -0.03637 -0.14303 0.09386 6 7 8 9 10 O O O O O Eigenvalues -- -0.91018 -0.85897 -0.78217 -0.73675 -0.73125 1 1 C 1S 0.28040 0.29490 0.10225 -0.24440 -0.03397 2 1PX 0.06405 -0.15310 -0.10908 0.06756 0.05682 3 1PY 0.18578 -0.11624 -0.20265 -0.15086 0.03123 4 1PZ -0.03178 0.07634 0.05047 -0.03390 -0.02283 5 2 C 1S 0.28213 -0.18682 -0.29076 0.12649 0.03972 6 1PX -0.16700 -0.14971 0.01808 0.26167 -0.01075 7 1PY -0.01306 0.01744 -0.19785 0.01183 -0.01229 8 1PZ 0.07690 0.07990 -0.01362 -0.13107 0.01550 9 3 C 1S -0.13112 -0.19815 0.20639 0.21143 -0.02948 10 1PX -0.15860 0.21368 0.04191 -0.13358 -0.03363 11 1PY -0.08665 0.07082 -0.31040 0.12597 -0.04756 12 1PZ 0.05855 -0.08249 -0.03386 0.06273 0.05931 13 4 C 1S 0.13111 -0.19816 0.20645 -0.21133 -0.02969 14 1PX 0.15861 0.21367 0.04175 0.13352 -0.03351 15 1PY -0.08655 -0.07063 0.31042 0.12613 0.04760 16 1PZ -0.05872 -0.08262 -0.03349 -0.06271 0.05933 17 5 C 1S -0.28212 -0.18682 -0.29076 -0.12662 0.03959 18 1PX 0.16699 -0.14970 0.01806 -0.26161 -0.01099 19 1PY -0.01292 -0.01760 0.19787 0.01165 0.01228 20 1PZ -0.07694 0.07990 -0.01348 0.13109 0.01564 21 6 C 1S -0.28040 0.29490 0.10216 0.24445 -0.03375 22 1PX -0.06415 -0.15316 -0.10918 -0.06754 0.05677 23 1PY 0.18571 0.11608 0.20260 -0.15081 -0.03131 24 1PZ 0.03194 0.07645 0.05065 0.03381 -0.02283 25 7 H 1S 0.13797 0.18817 0.05359 -0.19397 -0.04010 26 8 H 1S 0.11681 -0.07306 -0.24977 0.06679 0.00928 27 9 H 1S -0.11680 -0.07306 -0.24976 -0.06690 0.00921 28 10 H 1S -0.13797 0.18817 0.05353 0.19400 -0.03991 29 11 O 1S -0.00001 -0.12096 0.02816 0.00022 -0.49634 30 1PX 0.00000 -0.02793 0.00614 0.00012 -0.26850 31 1PY -0.02050 0.00002 0.00001 -0.04511 -0.00006 32 1PZ -0.00002 -0.02674 0.00337 -0.00008 0.09319 33 12 O 1S -0.00004 -0.06141 -0.00524 0.00020 -0.49783 34 1PX -0.00001 -0.01718 -0.00463 -0.00002 0.05781 35 1PY -0.01827 0.00001 0.00002 -0.03527 0.00038 36 1PZ -0.00002 -0.02298 -0.00207 0.00008 -0.28195 37 13 S 1S -0.00002 0.09481 -0.00697 -0.00025 0.50443 38 1PX 0.00000 -0.08009 -0.00410 0.00004 -0.06770 39 1PY -0.07004 0.00006 0.00003 -0.09170 0.00008 40 1PZ -0.00008 -0.07207 0.00408 -0.00006 -0.05752 41 1D 0 0.00000 0.00159 -0.00217 0.00001 -0.00670 42 1D+1 0.00001 0.01225 -0.00061 0.00000 0.00940 43 1D-1 0.00592 0.00001 0.00000 0.00686 0.00003 44 1D+2 0.00000 -0.01095 0.00658 0.00000 -0.00920 45 1D-2 0.00546 -0.00001 0.00000 0.00140 -0.00001 46 14 C 1S -0.35971 0.28070 -0.16834 -0.24331 -0.08850 47 1PX 0.03073 0.10649 -0.06143 -0.20070 0.06988 48 1PY -0.00311 0.01010 -0.17418 -0.06889 -0.05508 49 1PZ -0.00224 -0.04928 0.01164 0.08745 0.04787 50 15 H 1S -0.16437 0.13487 -0.18089 -0.15848 -0.06280 51 16 H 1S -0.14825 0.19270 -0.08300 -0.20661 -0.02099 52 17 C 1S 0.35973 0.28067 -0.16839 0.24336 -0.08830 53 1PX -0.03070 0.10651 -0.06157 0.20066 0.07004 54 1PY -0.00314 -0.01001 0.17415 -0.06875 0.05494 55 1PZ 0.00227 -0.04928 0.01186 -0.08762 0.04786 56 18 H 1S 0.16439 0.13488 -0.18092 0.15852 -0.06261 57 19 H 1S 0.14826 0.19267 -0.08306 0.20664 -0.02085 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61990 -0.60122 -0.55498 -0.55256 1 1 C 1S -0.03377 -0.02863 0.19132 -0.01640 0.00975 2 1PX 0.29623 0.09754 -0.13518 -0.17951 0.05670 3 1PY -0.14629 0.28811 0.08709 0.01941 -0.00561 4 1PZ -0.15061 -0.05440 0.06549 -0.03381 -0.02077 5 2 C 1S -0.01673 0.07902 -0.18145 0.00930 0.01516 6 1PX -0.04759 -0.24747 -0.02736 0.03367 0.01252 7 1PY -0.28507 0.10192 -0.21372 0.04433 -0.11455 8 1PZ 0.00983 0.10537 0.01298 -0.17768 0.01167 9 3 C 1S -0.09114 -0.03620 0.20621 0.06046 0.03509 10 1PX -0.15946 0.11667 0.15321 -0.21468 -0.01602 11 1PY -0.08602 -0.24185 0.08103 -0.06304 -0.00526 12 1PZ 0.04428 -0.09991 -0.06023 -0.19814 0.06058 13 4 C 1S -0.09116 -0.03616 -0.20619 0.06023 -0.03550 14 1PX -0.15954 0.11661 -0.15310 -0.21471 0.01757 15 1PY 0.08590 0.24200 0.08102 0.06320 -0.00578 16 1PZ 0.04441 -0.09964 0.06055 -0.19842 -0.05957 17 5 C 1S -0.01667 0.07895 0.18148 0.00935 -0.01523 18 1PX -0.04769 -0.24741 0.02747 0.03351 -0.01285 19 1PY 0.28498 -0.10207 -0.21377 -0.04480 -0.11420 20 1PZ 0.01008 0.10537 -0.01305 -0.17778 -0.01060 21 6 C 1S -0.03383 -0.02856 -0.19133 -0.01656 -0.00961 22 1PX 0.29617 0.09767 0.13508 -0.17960 -0.05533 23 1PY 0.14662 -0.28804 0.08707 -0.01946 -0.00548 24 1PZ -0.15052 -0.05462 -0.06536 -0.03381 0.02086 25 7 H 1S -0.25354 0.00761 0.21502 0.09166 -0.03420 26 8 H 1S -0.19062 0.09623 -0.24188 0.03758 -0.07562 27 9 H 1S -0.19055 0.09614 0.24194 0.03806 0.07532 28 10 H 1S -0.25361 0.00769 -0.21493 0.09162 0.03345 29 11 O 1S -0.00107 0.04709 0.00003 -0.25077 0.00088 30 1PX -0.01098 0.00064 0.00001 -0.22689 0.00100 31 1PY 0.00003 0.00012 -0.06710 0.00147 0.52588 32 1PZ -0.05007 -0.11845 -0.00011 0.28931 -0.00026 33 12 O 1S 0.07534 0.11335 0.00001 0.08064 -0.00032 34 1PX -0.02538 -0.09340 -0.00004 0.27991 -0.00078 35 1PY -0.00010 -0.00010 -0.05244 0.00142 0.52313 36 1PZ 0.05546 0.07523 -0.00007 0.23646 -0.00015 37 13 S 1S -0.02248 -0.01770 -0.00001 -0.06096 0.00023 38 1PX -0.01031 -0.08501 -0.00005 0.34085 -0.00100 39 1PY 0.00003 0.00014 -0.07820 0.00183 0.57670 40 1PZ -0.05242 -0.11612 -0.00012 0.06334 0.00064 41 1D 0 0.00615 0.00692 -0.00001 -0.01572 0.00015 42 1D+1 -0.00179 -0.00398 -0.00001 0.03660 -0.00007 43 1D-1 0.00000 -0.00001 0.00011 0.00013 0.03167 44 1D+2 -0.00765 -0.00208 -0.00001 0.01321 0.00003 45 1D-2 0.00000 0.00001 -0.00736 0.00005 0.03644 46 14 C 1S 0.08110 -0.04424 -0.01269 -0.00110 -0.04278 47 1PX 0.23822 0.12642 -0.26931 0.04886 0.05404 48 1PY 0.09853 -0.28283 -0.21997 0.03972 -0.10473 49 1PZ -0.12272 -0.14896 0.07450 -0.26563 0.08071 50 15 H 1S 0.09783 -0.20750 -0.16460 -0.00677 -0.07716 51 16 H 1S 0.18430 0.16307 -0.11135 0.14571 -0.00897 52 17 C 1S 0.08107 -0.04422 0.01264 -0.00077 0.04292 53 1PX 0.23827 0.12619 0.26944 0.04862 -0.05459 54 1PY -0.09835 0.28303 -0.21971 -0.03984 -0.10432 55 1PZ -0.12290 -0.14864 -0.07470 -0.26647 -0.07925 56 18 H 1S 0.09785 -0.20746 0.16455 -0.00647 0.07714 57 19 H 1S 0.18431 0.16300 0.11134 0.14603 0.00805 16 17 18 19 20 O O O O O Eigenvalues -- -0.54161 -0.53717 -0.53271 -0.52196 -0.51226 1 1 C 1S 0.02487 -0.03359 0.03440 0.05290 0.02401 2 1PX 0.15380 -0.24600 0.18146 -0.08174 -0.02153 3 1PY 0.04246 0.02357 -0.07912 0.01503 -0.33745 4 1PZ 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42 1D+1 0.00000 0.20230 43 1D-1 0.00000 0.00000 0.05505 44 1D+2 0.00000 0.00000 0.00000 0.06774 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.04652 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13335 47 1PX 0.00000 1.05874 48 1PY 0.00000 0.00000 1.13164 49 1PZ 0.00000 0.00000 0.00000 1.08884 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83411 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.82428 52 17 C 1S 0.00000 1.13333 53 1PX 0.00000 0.00000 1.05875 54 1PY 0.00000 0.00000 0.00000 1.13183 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08885 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 0.83409 57 19 H 1S 0.00000 0.82426 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03479 3 1PY 0.99094 4 1PZ 0.99171 5 2 C 1S 1.11069 6 1PX 0.98470 7 1PY 1.07192 8 1PZ 1.00484 9 3 C 1S 1.08974 10 1PX 0.94273 11 1PY 0.95304 12 1PZ 0.96339 13 4 C 1S 1.08974 14 1PX 0.94269 15 1PY 0.95302 16 1PZ 0.96327 17 5 C 1S 1.11069 18 1PX 0.98472 19 1PY 1.07192 20 1PZ 1.00485 21 6 C 1S 1.10810 22 1PX 1.03474 23 1PY 0.99100 24 1PZ 0.99166 25 7 H 1S 0.84977 26 8 H 1S 0.84452 27 9 H 1S 0.84451 28 10 H 1S 0.84977 29 11 O 1S 1.87417 30 1PX 1.51519 31 1PY 1.64447 32 1PZ 1.63911 33 12 O 1S 1.87479 34 1PX 1.66803 35 1PY 1.63623 36 1PZ 1.46488 37 13 S 1S 1.80170 38 1PX 0.81604 39 1PY 0.75531 40 1PZ 0.80751 41 1D 0 0.10731 42 1D+1 0.20230 43 1D-1 0.05505 44 1D+2 0.06774 45 1D-2 0.04652 46 14 C 1S 1.13335 47 1PX 1.05874 48 1PY 1.13164 49 1PZ 1.08884 50 15 H 1S 0.83411 51 16 H 1S 0.82428 52 17 C 1S 1.13333 53 1PX 1.05875 54 1PY 1.13183 55 1PZ 1.08885 56 18 H 1S 0.83409 57 19 H 1S 0.82426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172140 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948907 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948714 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172180 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125493 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849775 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.672947 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643942 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659497 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412572 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824284 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412751 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834091 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824262 Mulliken charges: 1 1 C -0.125535 2 C -0.172140 3 C 0.051093 4 C 0.051286 5 C -0.172180 6 C -0.125493 7 H 0.150226 8 H 0.155478 9 H 0.155490 10 H 0.150225 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.412572 15 H 0.165894 16 H 0.175716 17 C -0.412751 18 H 0.165909 19 H 0.175738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024691 2 C -0.016662 3 C 0.051093 4 C 0.051286 5 C -0.016690 6 C 0.024732 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.070962 17 C -0.071103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2199 Y= 0.0041 Z= -1.9515 Tot= 3.7652 N-N= 3.377281765220D+02 E-N=-6.035542504484D+02 KE=-3.434178104482D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179118 -0.911343 2 O -1.109512 -1.100974 3 O -1.091819 -0.871334 4 O -1.031698 -1.024901 5 O -0.997346 -1.002881 6 O -0.910177 -0.910278 7 O -0.858971 -0.859469 8 O -0.782168 -0.777052 9 O -0.736745 -0.735607 10 O -0.731246 -0.607876 11 O -0.640872 -0.624409 12 O -0.619899 -0.575857 13 O -0.601221 -0.606868 14 O -0.554978 -0.472080 15 O -0.552558 -0.403035 16 O -0.541607 -0.426886 17 O -0.537172 -0.520001 18 O -0.532714 -0.426729 19 O -0.521958 -0.533867 20 O -0.512256 -0.481255 21 O -0.481896 -0.442137 22 O -0.466794 -0.448293 23 O -0.443613 -0.438830 24 O -0.435152 -0.269268 25 O -0.431668 -0.268706 26 O -0.415222 -0.381802 27 O -0.398902 -0.404869 28 O -0.329447 -0.353354 29 O -0.329429 -0.290928 30 V -0.054819 -0.293470 31 V -0.015580 -0.176885 32 V 0.016257 -0.263519 33 V 0.027795 -0.230540 34 V 0.046745 -0.097482 35 V 0.082051 -0.238592 36 V 0.102066 -0.037315 37 V 0.130758 -0.214254 38 V 0.134061 -0.206955 39 V 0.148540 -0.229296 40 V 0.159653 -0.196003 41 V 0.169950 -0.217903 42 V 0.175809 -0.197571 43 V 0.183577 -0.207603 44 V 0.196614 -0.235332 45 V 0.197525 -0.222728 46 V 0.201909 -0.240604 47 V 0.204244 -0.244168 48 V 0.208170 -0.268412 49 V 0.213881 -0.230471 50 V 0.215106 -0.230309 51 V 0.215320 -0.232421 52 V 0.220596 -0.224884 53 V 0.289571 -0.077415 54 V 0.292965 -0.123745 55 V 0.301255 -0.085578 56 V 0.302145 -0.106770 57 V 0.337446 -0.036255 Total kinetic energy from orbitals=-3.434178104482D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|JR3915|24-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.8625112714, 0.6774845736,-0.4755401477|C,1.8200383887,1.4007941024,-0.000378438|C, 0.6658518406,0.7568027096,0.6136154873|C,0.6476670454,-0.7017371666,0. 6752675449|C,1.7846546243,-1.4236861055,0.1185111167|C,2.8443456343,-0 .7691451225,-0.4147125286|H,3.7356116898,1.15622363,-0.9177927787|H,1. 8159644975,2.4897247819,-0.0459765064|H,1.7532667176,-2.5121562114,0.1 644799156|H,3.7046682965,-1.3050430628,-0.8144021653|O,-3.1238461643,0 .0542644439,0.1772248952|O,-1.4195694968,-0.0486456434,-1.7404664067|S ,-1.8089154064,0.0149265104,-0.3723060803|C,-0.4668875413,1.4681105549 ,0.9288551514|H,-0.5704495255,2.5109187874,0.651619506|H,-1.1635710865 ,1.1886306633,1.7134956433|C,-0.50190703,-1.3555898737,1.0485042421|H, -0.6319766451,-2.4150090915,0.8596684001|H,-1.1905301103,-0.99392848,1 .8062301491||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040019|RMSD=7.47 8e-009|RMSF=4.725e-005|Dipole=1.2666702,0.0180569,0.7678334|PG=C01 [X( C8H8O2S1)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:44:48 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\exochelTS_Initial product optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8625112714,0.6774845736,-0.4755401477 C,0,1.8200383887,1.4007941024,-0.000378438 C,0,0.6658518406,0.7568027096,0.6136154873 C,0,0.6476670454,-0.7017371666,0.6752675449 C,0,1.7846546243,-1.4236861055,0.1185111167 C,0,2.8443456343,-0.7691451225,-0.4147125286 H,0,3.7356116898,1.15622363,-0.9177927787 H,0,1.8159644975,2.4897247819,-0.0459765064 H,0,1.7532667176,-2.5121562114,0.1644799156 H,0,3.7046682965,-1.3050430628,-0.8144021653 O,0,-3.1238461643,0.0542644439,0.1772248952 O,0,-1.4195694968,-0.0486456434,-1.7404664067 S,0,-1.8089154064,0.0149265104,-0.3723060803 C,0,-0.4668875413,1.4681105549,0.9288551514 H,0,-0.5704495255,2.5109187874,0.651619506 H,0,-1.1635710865,1.1886306633,1.7134956433 C,0,-0.50190703,-1.3555898737,1.0485042421 H,0,-0.6319766451,-2.4150090915,0.8596684001 H,0,-1.1905301103,-0.99392848,1.8062301491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.46 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3742 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4574 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3742 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4239 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.3677 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.3675 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.4792 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0839 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5943 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6249 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7801 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4136 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4387 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1402 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9772 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.3816 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8122 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9725 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 119.8178 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 121.3796 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4143 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.139 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4391 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5959 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7794 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6241 calculate D2E/DX2 analytically ! ! A19 A(11,13,12) 128.5933 calculate D2E/DX2 analytically ! ! A20 A(11,13,14) 107.0989 calculate D2E/DX2 analytically ! ! A21 A(11,13,17) 107.0869 calculate D2E/DX2 analytically ! ! A22 A(11,13,19) 84.409 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 113.6068 calculate D2E/DX2 analytically ! ! A24 A(12,13,17) 113.5676 calculate D2E/DX2 analytically ! ! A25 A(12,13,19) 139.2855 calculate D2E/DX2 analytically ! ! A26 A(14,13,17) 73.2966 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 68.0042 calculate D2E/DX2 analytically ! ! A28 A(3,14,13) 91.3443 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 121.2003 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 124.1518 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 113.3123 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 82.8465 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 111.7839 calculate D2E/DX2 analytically ! ! A34 A(4,17,13) 91.3401 calculate D2E/DX2 analytically ! ! A35 A(4,17,18) 121.2058 calculate D2E/DX2 analytically ! ! A36 A(4,17,19) 124.1639 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 113.265 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 111.7765 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4892 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5369 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8021 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1718 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0074 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7133 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.727 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0063 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4361 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -170.9878 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5477 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 9.9961 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0232 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -169.7374 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 169.6981 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -0.016 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,13) 123.9282 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) 5.4385 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) -153.8073 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,13) -45.4349 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -163.9246 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) 36.8296 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4684 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5181 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 171.0135 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) -9.973 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,13) 45.4574 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,18) 163.8884 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,19) -36.8315 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,13) -123.898 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,18) -5.4671 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,19) 153.8131 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4907 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.7995 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5382 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1716 calculate D2E/DX2 analytically ! ! D37 D(11,13,14,3) 153.6237 calculate D2E/DX2 analytically ! ! D38 D(11,13,14,15) -81.3222 calculate D2E/DX2 analytically ! ! D39 D(11,13,14,16) 29.36 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,3) -58.5241 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) 66.5299 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,16) 177.2122 calculate D2E/DX2 analytically ! ! D43 D(17,13,14,3) 50.4066 calculate D2E/DX2 analytically ! ! D44 D(17,13,14,15) 175.4607 calculate D2E/DX2 analytically ! ! D45 D(17,13,14,16) -73.8571 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,3) 77.1679 calculate D2E/DX2 analytically ! ! D47 D(19,13,14,15) -157.7781 calculate D2E/DX2 analytically ! ! D48 D(19,13,14,16) -47.0958 calculate D2E/DX2 analytically ! ! D49 D(11,13,17,4) -153.6432 calculate D2E/DX2 analytically ! ! D50 D(11,13,17,18) 81.3143 calculate D2E/DX2 analytically ! ! D51 D(12,13,17,4) 58.5702 calculate D2E/DX2 analytically ! ! D52 D(12,13,17,18) -66.4724 calculate D2E/DX2 analytically ! ! D53 D(14,13,17,4) -50.4104 calculate D2E/DX2 analytically ! ! D54 D(14,13,17,18) -175.4529 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 2.862511 0.677485 -0.475540 2 6 0 1.820038 1.400794 -0.000378 3 6 0 0.665852 0.756803 0.613615 4 6 0 0.647667 -0.701737 0.675268 5 6 0 1.784655 -1.423686 0.118511 6 6 0 2.844346 -0.769145 -0.414713 7 1 0 3.735612 1.156224 -0.917793 8 1 0 1.815964 2.489725 -0.045977 9 1 0 1.753267 -2.512156 0.164480 10 1 0 3.704668 -1.305043 -0.814402 11 8 0 -3.123846 0.054264 0.177225 12 8 0 -1.419569 -0.048646 -1.740466 13 16 0 -1.808915 0.014927 -0.372306 14 6 0 -0.466888 1.468111 0.928855 15 1 0 -0.570450 2.510919 0.651620 16 1 0 -1.163571 1.188631 1.713496 17 6 0 -0.501907 -1.355590 1.048504 18 1 0 -0.631977 -2.415009 0.859668 19 1 0 -1.190530 -0.993928 1.806230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354882 0.000000 3 C 2.453134 1.457347 0.000000 4 C 2.851692 2.500318 1.459956 0.000000 5 C 2.435075 2.827203 2.500276 1.457370 0.000000 6 C 1.448022 2.435059 2.851633 2.453161 1.354879 7 H 1.089533 2.137963 3.453719 3.940211 3.396483 8 H 2.136352 1.089893 2.181935 3.474268 3.916991 9 H 3.437129 3.916991 3.474232 2.181942 1.089892 10 H 2.180475 3.396472 3.940158 3.453744 2.137956 11 O 6.054005 5.127054 3.878893 3.878646 5.126516 12 O 4.523662 3.952700 3.246449 3.245884 3.951403 13 S 4.719308 3.902341 2.765302 2.765107 3.901827 14 C 3.698961 2.469420 1.374203 2.452504 3.753477 15 H 4.051813 2.715126 2.146348 3.435917 4.616474 16 H 4.611126 3.447362 2.177843 2.816379 4.249731 17 C 4.216090 3.753563 2.452548 1.374172 2.469390 18 H 4.853632 4.616537 3.435883 2.146344 2.715169 19 H 4.942392 4.249947 2.816655 2.177940 3.447435 6 7 8 9 10 6 C 0.000000 7 H 2.180479 0.000000 8 H 3.437116 2.494661 0.000000 9 H 2.136353 4.307902 5.006699 0.000000 10 H 1.089538 2.463632 4.307893 2.494654 0.000000 11 O 6.053735 7.033174 5.512079 5.511162 7.032756 12 O 4.523021 5.357648 4.447842 4.445739 5.356673 13 S 4.719047 5.686994 4.401235 4.400390 5.686596 14 C 4.216011 4.600911 2.684289 4.621242 5.303886 15 H 4.853525 4.779165 2.486375 5.555920 5.915016 16 H 4.942221 5.561180 3.696785 4.960163 6.025648 17 C 3.698963 5.303970 4.621348 2.684204 4.600897 18 H 4.051880 5.915142 5.555990 2.486385 4.779229 19 H 4.611219 6.025805 4.960395 3.696796 5.561247 11 12 13 14 15 11 O 0.000000 12 O 2.567623 0.000000 13 S 1.425684 1.423901 0.000000 14 C 3.102151 3.214565 2.367658 0.000000 15 H 3.574918 3.604782 2.968535 1.083990 0.000000 16 H 2.736712 3.677804 2.478834 1.085881 1.796613 17 C 3.101835 3.213808 2.367549 2.826451 3.887429 18 H 3.573857 3.602871 2.967749 3.887243 4.930703 19 H 2.736801 3.677645 2.479155 2.712025 3.741869 16 17 18 19 16 H 0.000000 17 C 2.711655 0.000000 18 H 3.741368 1.083949 0.000000 19 H 2.184695 1.085886 1.796505 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 -2.852673 0.723454 0.446660 2 6 0 -1.801716 1.413552 -0.058275 3 6 0 -0.655871 0.730491 -0.645069 4 6 0 -0.655574 -0.729464 -0.646011 5 6 0 -1.800973 -1.413651 -0.059599 6 6 0 -2.852250 -0.724567 0.446047 7 1 0 -3.719580 1.230832 0.868707 8 1 0 -1.784288 2.503305 -0.058004 9 1 0 -1.782936 -2.503394 -0.060263 10 1 0 -3.718823 -1.232799 0.867763 11 8 0 3.125211 0.000327 -0.180214 12 8 0 1.420969 -0.001859 1.740267 13 16 0 1.810232 -0.000011 0.370608 14 6 0 0.485297 1.414143 -0.989731 15 1 0 0.601782 2.466230 -0.756114 16 1 0 1.178030 1.093761 -1.762138 17 6 0 0.485685 -1.412308 -0.991846 18 1 0 0.602894 -2.464472 -0.759127 19 1 0 1.178221 -1.090933 -1.764026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052236 0.7013493 0.6548362 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.390770972785 1.367130854627 0.844065441809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.404749453259 2.671225640865 -0.110123771815 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.239415876656 1.380428816076 -1.219004296336 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 -1.238855782020 -1.378486724849 -1.220784381451 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 -3.403345498958 -2.671412438919 -0.112626150147 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 -5.389970691959 -1.369233636973 0.842905943091 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 -7.028987779453 2.325935385522 1.641617500816 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 -3.371816058958 4.730560718141 -0.109611310874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.369260612587 -4.730728198149 -0.113881414379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.027556652644 -2.329653140299 1.639834075127 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 O11 Shell 11 SP 6 bf 29 - 32 5.905792477745 0.000617471160 -0.340554829112 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 O12 Shell 12 SP 6 bf 33 - 36 2.685243186581 -0.003513005913 3.288627798284 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 S13 Shell 13 SPD 6 bf 37 - 45 3.420842129205 -0.000020773335 0.700347333068 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 C14 Shell 14 SP 6 bf 46 - 49 0.917078127970 2.672342097832 -1.870319768435 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 H15 Shell 15 S 6 bf 50 - 50 1.137202357736 4.660499476339 -1.428848246458 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 H16 Shell 16 S 6 bf 51 - 51 2.226154837078 2.066907822893 -3.329958290990 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 C17 Shell 17 SP 6 bf 52 - 55 0.917810912820 -2.668875049812 -1.874317435510 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 H18 Shell 18 S 6 bf 56 - 56 1.139305030211 -4.657177496166 -1.434541725467 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 2.226514905805 -2.061565269962 -3.333525157488 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 337.7281765220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\exochelTS_Initial product optimisation.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=1902639. 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) = 0.400191757160E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0001 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=3.33D-01 Max=5.90D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.82D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.91D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.87D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.10D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.99D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 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 -- -1.17912 -1.10951 -1.09182 -1.03170 -0.99735 Alpha occ. eigenvalues -- -0.91018 -0.85897 -0.78217 -0.73675 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61990 -0.60122 -0.55498 -0.55256 Alpha occ. eigenvalues -- -0.54161 -0.53717 -0.53271 -0.52196 -0.51226 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43515 -0.43167 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05482 -0.01558 0.01626 0.02780 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13406 0.14854 Alpha virt. eigenvalues -- 0.15965 0.16995 0.17581 0.18358 0.19661 Alpha virt. eigenvalues -- 0.19753 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22060 0.28957 0.29297 Alpha virt. eigenvalues -- 0.30126 0.30215 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17912 -1.10951 -1.09182 -1.03170 -0.99735 1 1 C 1S 0.00849 0.29607 -0.04789 0.38784 -0.17269 2 1PX 0.00571 0.09896 -0.01420 0.03805 -0.07628 3 1PY -0.00162 -0.04470 0.00723 -0.06440 -0.11991 4 1PZ -0.00227 -0.04784 0.00740 -0.01986 0.03660 5 2 C 1S 0.01809 0.32666 -0.04911 0.17482 -0.38224 6 1PX 0.00967 0.01732 0.00020 -0.15214 -0.03738 7 1PY -0.00714 -0.11645 0.01667 -0.06367 0.00329 8 1PZ -0.00277 -0.00820 0.00173 0.06938 0.01755 9 3 C 1S 0.06078 0.41302 -0.05978 -0.25004 -0.30080 10 1PX 0.02547 -0.02936 0.00342 -0.18562 0.00022 11 1PY -0.01006 -0.06034 0.00581 0.02697 -0.20438 12 1PZ 0.00350 0.03331 0.00417 0.06582 -0.01911 13 4 C 1S 0.06081 0.41302 -0.05974 -0.25012 0.30073 14 1PX 0.02549 -0.02937 0.00344 -0.18559 -0.00016 15 1PY 0.01004 0.06029 -0.00584 -0.02707 -0.20440 16 1PZ 0.00352 0.03340 0.00417 0.06580 0.01888 17 5 C 1S 0.01811 0.32666 -0.04908 0.17473 0.38227 18 1PX 0.00968 0.01726 0.00022 -0.15218 0.03733 19 1PY 0.00715 0.11647 -0.01667 0.06352 0.00334 20 1PZ -0.00277 -0.00810 0.00171 0.06945 -0.01755 21 6 C 1S 0.00850 0.29607 -0.04788 0.38781 0.17280 22 1PX 0.00571 0.09893 -0.01418 0.03799 0.07634 23 1PY 0.00162 0.04479 -0.00725 0.06446 -0.11982 24 1PZ -0.00227 -0.04781 0.00739 -0.01981 -0.03672 25 7 H 1S 0.00150 0.08378 -0.01419 0.14413 -0.06969 26 8 H 1S 0.00609 0.09959 -0.01542 0.04591 -0.17469 27 9 H 1S 0.00610 0.09959 -0.01541 0.04587 0.17470 28 10 H 1S 0.00150 0.08378 -0.01418 0.14412 0.06974 29 11 O 1S 0.42844 -0.15871 -0.57005 0.08801 0.00001 30 1PX -0.22784 0.04876 0.17942 -0.00872 0.00000 31 1PY -0.00010 0.00002 0.00000 -0.00002 -0.01149 32 1PZ 0.12371 -0.03194 -0.04354 0.03050 -0.00001 33 12 O 1S 0.44560 0.02145 0.58786 0.06691 -0.00006 34 1PX 0.09699 -0.01915 0.02882 0.02639 -0.00001 35 1PY 0.00032 0.00001 0.00026 0.00002 -0.01150 36 1PZ -0.24610 -0.00878 -0.18223 -0.00624 0.00000 37 13 S 1S 0.63392 -0.02788 -0.00742 -0.02246 -0.00003 38 1PX 0.15131 -0.12101 -0.30234 0.09635 0.00001 39 1PY -0.00028 -0.00001 -0.00042 -0.00006 -0.04862 40 1PZ 0.14316 0.00140 0.36664 0.07503 -0.00007 41 1D 0 0.04152 0.00560 0.07699 0.00422 0.00000 42 1D+1 -0.07307 0.01522 0.00926 -0.01608 0.00001 43 1D-1 -0.00015 0.00000 -0.00013 -0.00002 0.00367 44 1D+2 0.05205 -0.01263 -0.04376 0.00719 0.00000 45 1D-2 0.00007 -0.00001 0.00002 0.00001 0.00448 46 14 C 1S 0.06759 0.19945 -0.05058 -0.31634 -0.30287 47 1PX 0.00849 -0.08854 -0.00020 0.05470 0.09980 48 1PY -0.02729 -0.06525 0.01347 0.07968 -0.00178 49 1PZ 0.01848 0.02928 0.00667 -0.00861 -0.03426 50 15 H 1S 0.02311 0.06509 -0.01692 -0.10626 -0.14082 51 16 H 1S 0.03850 0.06968 -0.03640 -0.14304 -0.09390 52 17 C 1S 0.06766 0.19945 -0.05053 -0.31639 0.30280 53 1PX 0.00850 -0.08855 -0.00020 0.05474 -0.09977 54 1PY 0.02727 0.06518 -0.01348 -0.07965 -0.00187 55 1PZ 0.01855 0.02941 0.00666 -0.00877 0.03431 56 18 H 1S 0.02316 0.06510 -0.01690 -0.10629 0.14080 57 19 H 1S 0.03851 0.06966 -0.03637 -0.14303 0.09386 6 7 8 9 10 O O O O O Eigenvalues -- -0.91018 -0.85897 -0.78217 -0.73675 -0.73125 1 1 C 1S 0.28040 0.29490 0.10225 -0.24440 -0.03397 2 1PX 0.06405 -0.15310 -0.10908 0.06756 0.05682 3 1PY 0.18578 -0.11624 -0.20265 -0.15086 0.03123 4 1PZ -0.03178 0.07634 0.05047 -0.03390 -0.02283 5 2 C 1S 0.28213 -0.18682 -0.29076 0.12649 0.03972 6 1PX -0.16700 -0.14971 0.01808 0.26167 -0.01075 7 1PY -0.01306 0.01744 -0.19785 0.01183 -0.01229 8 1PZ 0.07690 0.07990 -0.01362 -0.13107 0.01550 9 3 C 1S -0.13112 -0.19815 0.20639 0.21143 -0.02948 10 1PX -0.15860 0.21368 0.04191 -0.13358 -0.03363 11 1PY -0.08665 0.07082 -0.31040 0.12597 -0.04756 12 1PZ 0.05855 -0.08249 -0.03386 0.06273 0.05931 13 4 C 1S 0.13111 -0.19816 0.20645 -0.21133 -0.02969 14 1PX 0.15861 0.21367 0.04175 0.13352 -0.03351 15 1PY -0.08655 -0.07063 0.31042 0.12613 0.04760 16 1PZ -0.05872 -0.08262 -0.03349 -0.06271 0.05933 17 5 C 1S -0.28212 -0.18682 -0.29076 -0.12662 0.03959 18 1PX 0.16699 -0.14970 0.01806 -0.26161 -0.01099 19 1PY -0.01292 -0.01760 0.19787 0.01165 0.01228 20 1PZ -0.07694 0.07990 -0.01348 0.13109 0.01564 21 6 C 1S -0.28040 0.29490 0.10216 0.24445 -0.03375 22 1PX -0.06415 -0.15316 -0.10918 -0.06754 0.05677 23 1PY 0.18571 0.11608 0.20260 -0.15081 -0.03131 24 1PZ 0.03194 0.07645 0.05065 0.03381 -0.02283 25 7 H 1S 0.13797 0.18817 0.05359 -0.19397 -0.04010 26 8 H 1S 0.11681 -0.07306 -0.24977 0.06679 0.00928 27 9 H 1S -0.11680 -0.07306 -0.24976 -0.06690 0.00921 28 10 H 1S -0.13797 0.18817 0.05353 0.19400 -0.03991 29 11 O 1S -0.00001 -0.12096 0.02816 0.00022 -0.49634 30 1PX 0.00000 -0.02793 0.00614 0.00012 -0.26850 31 1PY -0.02050 0.00002 0.00001 -0.04511 -0.00006 32 1PZ -0.00002 -0.02674 0.00337 -0.00008 0.09319 33 12 O 1S -0.00004 -0.06141 -0.00524 0.00020 -0.49783 34 1PX -0.00001 -0.01718 -0.00463 -0.00002 0.05781 35 1PY -0.01827 0.00001 0.00002 -0.03527 0.00038 36 1PZ -0.00002 -0.02298 -0.00207 0.00008 -0.28195 37 13 S 1S -0.00002 0.09481 -0.00697 -0.00025 0.50443 38 1PX 0.00000 -0.08009 -0.00410 0.00004 -0.06770 39 1PY -0.07004 0.00006 0.00003 -0.09170 0.00008 40 1PZ -0.00008 -0.07207 0.00408 -0.00006 -0.05752 41 1D 0 0.00000 0.00159 -0.00217 0.00001 -0.00670 42 1D+1 0.00001 0.01225 -0.00061 0.00000 0.00940 43 1D-1 0.00592 0.00001 0.00000 0.00686 0.00003 44 1D+2 0.00000 -0.01095 0.00658 0.00000 -0.00920 45 1D-2 0.00546 -0.00001 0.00000 0.00140 -0.00001 46 14 C 1S -0.35971 0.28070 -0.16834 -0.24331 -0.08850 47 1PX 0.03073 0.10649 -0.06143 -0.20070 0.06988 48 1PY -0.00311 0.01010 -0.17418 -0.06889 -0.05508 49 1PZ -0.00224 -0.04928 0.01164 0.08745 0.04787 50 15 H 1S -0.16437 0.13487 -0.18089 -0.15848 -0.06280 51 16 H 1S -0.14825 0.19270 -0.08300 -0.20661 -0.02099 52 17 C 1S 0.35973 0.28067 -0.16839 0.24336 -0.08830 53 1PX -0.03070 0.10651 -0.06157 0.20066 0.07004 54 1PY -0.00314 -0.01001 0.17415 -0.06875 0.05494 55 1PZ 0.00227 -0.04928 0.01186 -0.08762 0.04786 56 18 H 1S 0.16439 0.13488 -0.18092 0.15852 -0.06261 57 19 H 1S 0.14826 0.19267 -0.08306 0.20664 -0.02085 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61990 -0.60122 -0.55498 -0.55256 1 1 C 1S -0.03377 -0.02863 0.19132 -0.01640 0.00975 2 1PX 0.29623 0.09754 -0.13518 -0.17951 0.05670 3 1PY -0.14629 0.28811 0.08709 0.01941 -0.00561 4 1PZ -0.15061 -0.05440 0.06549 -0.03381 -0.02077 5 2 C 1S -0.01673 0.07902 -0.18145 0.00930 0.01516 6 1PX -0.04759 -0.24747 -0.02736 0.03367 0.01252 7 1PY -0.28507 0.10192 -0.21372 0.04433 -0.11455 8 1PZ 0.00983 0.10537 0.01298 -0.17768 0.01167 9 3 C 1S -0.09114 -0.03620 0.20621 0.06046 0.03509 10 1PX -0.15946 0.11667 0.15321 -0.21468 -0.01602 11 1PY -0.08602 -0.24185 0.08103 -0.06304 -0.00526 12 1PZ 0.04428 -0.09991 -0.06023 -0.19814 0.06058 13 4 C 1S -0.09116 -0.03616 -0.20619 0.06023 -0.03550 14 1PX -0.15954 0.11661 -0.15310 -0.21471 0.01757 15 1PY 0.08590 0.24200 0.08102 0.06320 -0.00578 16 1PZ 0.04441 -0.09964 0.06055 -0.19842 -0.05957 17 5 C 1S -0.01667 0.07895 0.18148 0.00935 -0.01523 18 1PX -0.04769 -0.24741 0.02747 0.03351 -0.01285 19 1PY 0.28498 -0.10207 -0.21377 -0.04480 -0.11420 20 1PZ 0.01008 0.10537 -0.01305 -0.17778 -0.01060 21 6 C 1S -0.03383 -0.02856 -0.19133 -0.01656 -0.00961 22 1PX 0.29617 0.09767 0.13508 -0.17960 -0.05533 23 1PY 0.14662 -0.28804 0.08707 -0.01946 -0.00548 24 1PZ -0.15052 -0.05462 -0.06536 -0.03381 0.02086 25 7 H 1S -0.25354 0.00761 0.21502 0.09166 -0.03420 26 8 H 1S -0.19062 0.09623 -0.24188 0.03758 -0.07562 27 9 H 1S -0.19055 0.09614 0.24194 0.03806 0.07532 28 10 H 1S -0.25361 0.00769 -0.21493 0.09162 0.03345 29 11 O 1S -0.00107 0.04709 0.00003 -0.25077 0.00088 30 1PX -0.01098 0.00064 0.00001 -0.22689 0.00100 31 1PY 0.00003 0.00012 -0.06710 0.00147 0.52588 32 1PZ -0.05007 -0.11845 -0.00011 0.28931 -0.00026 33 12 O 1S 0.07534 0.11335 0.00001 0.08064 -0.00032 34 1PX -0.02538 -0.09340 -0.00004 0.27991 -0.00078 35 1PY -0.00010 -0.00010 -0.05244 0.00142 0.52313 36 1PZ 0.05546 0.07523 -0.00007 0.23646 -0.00015 37 13 S 1S -0.02248 -0.01770 -0.00001 -0.06096 0.00023 38 1PX -0.01031 -0.08501 -0.00005 0.34085 -0.00100 39 1PY 0.00003 0.00014 -0.07820 0.00183 0.57670 40 1PZ -0.05242 -0.11612 -0.00012 0.06334 0.00064 41 1D 0 0.00615 0.00692 -0.00001 -0.01572 0.00015 42 1D+1 -0.00179 -0.00398 -0.00001 0.03660 -0.00007 43 1D-1 0.00000 -0.00001 0.00011 0.00013 0.03167 44 1D+2 -0.00765 -0.00208 -0.00001 0.01321 0.00003 45 1D-2 0.00000 0.00001 -0.00736 0.00005 0.03644 46 14 C 1S 0.08110 -0.04424 -0.01269 -0.00110 -0.04278 47 1PX 0.23822 0.12642 -0.26931 0.04886 0.05404 48 1PY 0.09853 -0.28283 -0.21997 0.03972 -0.10473 49 1PZ -0.12272 -0.14896 0.07450 -0.26563 0.08071 50 15 H 1S 0.09783 -0.20750 -0.16460 -0.00677 -0.07716 51 16 H 1S 0.18430 0.16307 -0.11135 0.14571 -0.00897 52 17 C 1S 0.08107 -0.04422 0.01264 -0.00077 0.04292 53 1PX 0.23827 0.12619 0.26944 0.04862 -0.05459 54 1PY -0.09835 0.28303 -0.21971 -0.03984 -0.10432 55 1PZ -0.12290 -0.14864 -0.07470 -0.26647 -0.07925 56 18 H 1S 0.09785 -0.20746 0.16455 -0.00647 0.07714 57 19 H 1S 0.18431 0.16300 0.11134 0.14603 0.00805 16 17 18 19 20 O O O O O Eigenvalues -- -0.54161 -0.53717 -0.53271 -0.52196 -0.51226 1 1 C 1S 0.02487 -0.03359 0.03440 0.05290 0.02401 2 1PX 0.15380 -0.24600 0.18146 -0.08174 -0.02153 3 1PY 0.04246 0.02357 -0.07912 0.01503 -0.33745 4 1PZ -0.12602 0.12683 -0.04845 0.05516 -0.11566 5 2 C 1S -0.02044 -0.05662 -0.01018 -0.06313 0.04854 6 1PX -0.20071 0.02373 -0.08482 0.07438 0.08919 7 1PY -0.04787 0.44868 -0.03069 -0.09139 0.09210 8 1PZ 0.03066 0.00982 0.08721 0.00098 -0.17893 9 3 C 1S -0.01007 -0.04520 -0.03339 -0.02222 -0.05426 10 1PX 0.14150 0.18380 0.21304 -0.08029 -0.03431 11 1PY 0.03889 0.01175 0.16599 0.02747 0.26652 12 1PZ -0.19160 -0.05685 -0.03102 0.10904 -0.14911 13 4 C 1S -0.00998 0.04522 -0.03336 0.02221 -0.05432 14 1PX 0.14127 -0.18405 0.21290 0.08019 -0.03420 15 1PY -0.03853 0.01182 -0.16585 0.02768 -0.26632 16 1PZ -0.19169 0.05731 -0.03128 -0.10871 -0.14941 17 5 C 1S -0.02022 0.05665 -0.01011 0.06315 0.04859 18 1PX -0.20084 -0.02367 -0.08488 -0.07412 0.08911 19 1PY 0.04828 0.44862 0.03098 -0.09145 -0.09189 20 1PZ 0.03071 -0.00945 0.08719 -0.00093 -0.17898 21 6 C 1S 0.02482 0.03353 0.03442 -0.05293 0.02396 22 1PX 0.15433 0.24569 0.18166 0.08165 -0.02157 23 1PY -0.04219 0.02381 0.07930 0.01509 0.33755 24 1PZ -0.12635 -0.12664 -0.04855 -0.05495 -0.11546 25 7 H 1S -0.09846 0.16711 -0.12976 0.09937 -0.12588 26 8 H 1S -0.04893 0.29421 -0.03127 -0.09092 0.09253 27 9 H 1S -0.04923 -0.29413 -0.03153 0.09094 0.09255 28 10 H 1S -0.09889 -0.16691 -0.12995 -0.09927 -0.12604 29 11 O 1S 0.08211 0.00012 -0.23873 0.00004 0.06662 30 1PX 0.32908 0.00004 -0.39136 -0.00018 0.04166 31 1PY -0.00059 0.10445 -0.00003 0.01914 0.00008 32 1PZ 0.29974 -0.00023 0.13798 -0.00037 -0.18734 33 12 O 1S -0.23875 0.00003 0.22810 0.00009 -0.03854 34 1PX 0.35512 -0.00032 -0.00671 -0.00042 -0.10516 35 1PY 0.00020 0.12180 -0.00060 0.05732 0.00013 36 1PZ -0.23620 0.00007 0.42060 0.00005 -0.15312 37 13 S 1S -0.07974 0.00009 -0.00583 0.00011 0.03613 38 1PX 0.13644 -0.00026 0.19336 -0.00025 -0.12180 39 1PY -0.00060 0.11491 0.00020 0.03299 -0.00005 40 1PZ 0.35730 -0.00003 -0.17331 -0.00022 -0.03180 41 1D 0 0.01782 0.00004 -0.05809 0.00003 0.03506 42 1D+1 0.07107 -0.00006 0.00336 -0.00010 -0.03551 43 1D-1 -0.00004 0.01123 0.00009 0.01413 -0.00007 44 1D+2 -0.01187 0.00001 0.03435 0.00002 -0.00833 45 1D-2 -0.00010 0.00572 -0.00002 0.00163 0.00004 46 14 C 1S 0.05301 -0.02354 0.01187 -0.03743 -0.03080 47 1PX -0.18546 -0.12676 -0.20309 -0.07030 -0.06641 48 1PY -0.01359 -0.05517 -0.09464 0.42004 -0.23900 49 1PZ -0.05380 0.10491 0.11678 0.28175 -0.17092 50 15 H 1S -0.00554 -0.03556 -0.06113 0.31143 -0.21913 51 16 H 1S -0.04765 -0.10683 -0.12574 -0.26482 0.10460 52 17 C 1S 0.05305 0.02348 0.01192 0.03738 -0.03078 53 1PX -0.18510 0.12717 -0.20294 0.07027 -0.06655 54 1PY 0.01416 -0.05514 0.09444 0.42040 0.23910 55 1PZ -0.05418 -0.10489 0.11676 -0.28115 -0.17059 56 18 H 1S -0.00599 0.03567 -0.06113 -0.31144 -0.21909 57 19 H 1S -0.04713 0.10693 -0.12558 0.26481 0.10454 21 22 23 24 25 O O O O O Eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43515 -0.43167 1 1 C 1S -0.00308 0.03521 0.01618 0.00065 0.00417 2 1PX 0.11478 -0.30836 -0.00337 -0.01388 0.01274 3 1PY -0.16584 -0.00014 -0.31143 -0.00099 -0.03741 4 1PZ 0.31086 0.11415 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0.84977 26 8 H 1S 0.84452 27 9 H 1S 0.84451 28 10 H 1S 0.84977 29 11 O 1S 1.87417 30 1PX 1.51519 31 1PY 1.64447 32 1PZ 1.63911 33 12 O 1S 1.87479 34 1PX 1.66803 35 1PY 1.63623 36 1PZ 1.46488 37 13 S 1S 1.80170 38 1PX 0.81604 39 1PY 0.75531 40 1PZ 0.80751 41 1D 0 0.10731 42 1D+1 0.20230 43 1D-1 0.05505 44 1D+2 0.06774 45 1D-2 0.04652 46 14 C 1S 1.13335 47 1PX 1.05874 48 1PY 1.13164 49 1PZ 1.08884 50 15 H 1S 0.83411 51 16 H 1S 0.82428 52 17 C 1S 1.13333 53 1PX 1.05875 54 1PY 1.13183 55 1PZ 1.08885 56 18 H 1S 0.83409 57 19 H 1S 0.82426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172140 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948907 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948714 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172180 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125493 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849775 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.672947 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643942 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659497 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412572 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824284 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412751 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834091 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824262 Mulliken charges: 1 1 C -0.125535 2 C -0.172140 3 C 0.051093 4 C 0.051286 5 C -0.172180 6 C -0.125493 7 H 0.150226 8 H 0.155478 9 H 0.155490 10 H 0.150225 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.412572 15 H 0.165894 16 H 0.175716 17 C -0.412751 18 H 0.165909 19 H 0.175738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024691 2 C -0.016662 3 C 0.051093 4 C 0.051286 5 C -0.016690 6 C 0.024732 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.070962 17 C -0.071103 APT charges: 1 1 C -0.161654 2 C -0.166375 3 C -0.082298 4 C -0.081827 5 C -0.166528 6 C -0.161510 7 H 0.190461 8 H 0.178998 9 H 0.178996 10 H 0.190452 11 O -0.955899 12 O -0.792402 13 S 1.671538 14 C -0.264276 15 H 0.220258 16 H 0.123233 17 C -0.264820 18 H 0.220252 19 H 0.123351 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028807 2 C 0.012624 3 C -0.082298 4 C -0.081827 5 C 0.012468 6 C 0.028942 11 O -0.955899 12 O -0.792402 13 S 1.671538 14 C 0.079215 17 C 0.078783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2199 Y= 0.0041 Z= -1.9515 Tot= 3.7652 N-N= 3.377281765220D+02 E-N=-6.035542504506D+02 KE=-3.434178104472D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179118 -0.911343 2 O -1.109512 -1.100974 3 O -1.091819 -0.871334 4 O -1.031698 -1.024901 5 O -0.997346 -1.002881 6 O -0.910177 -0.910278 7 O -0.858971 -0.859469 8 O -0.782168 -0.777052 9 O -0.736745 -0.735607 10 O -0.731246 -0.607876 11 O -0.640872 -0.624409 12 O -0.619899 -0.575857 13 O -0.601221 -0.606868 14 O -0.554978 -0.472080 15 O -0.552558 -0.403035 16 O -0.541607 -0.426886 17 O -0.537172 -0.520001 18 O -0.532714 -0.426729 19 O -0.521958 -0.533867 20 O -0.512256 -0.481255 21 O -0.481896 -0.442137 22 O -0.466794 -0.448293 23 O -0.443613 -0.438830 24 O -0.435152 -0.269268 25 O -0.431668 -0.268706 26 O -0.415222 -0.381802 27 O -0.398902 -0.404869 28 O -0.329447 -0.353354 29 O -0.329429 -0.290928 30 V -0.054819 -0.293470 31 V -0.015580 -0.176885 32 V 0.016257 -0.263519 33 V 0.027795 -0.230540 34 V 0.046745 -0.097482 35 V 0.082051 -0.238592 36 V 0.102066 -0.037315 37 V 0.130758 -0.214254 38 V 0.134061 -0.206955 39 V 0.148540 -0.229296 40 V 0.159653 -0.196003 41 V 0.169950 -0.217903 42 V 0.175809 -0.197571 43 V 0.183577 -0.207603 44 V 0.196614 -0.235332 45 V 0.197525 -0.222728 46 V 0.201909 -0.240604 47 V 0.204244 -0.244168 48 V 0.208170 -0.268412 49 V 0.213881 -0.230471 50 V 0.215106 -0.230309 51 V 0.215320 -0.232421 52 V 0.220596 -0.224884 53 V 0.289571 -0.077415 54 V 0.292965 -0.123745 55 V 0.301255 -0.085578 56 V 0.302145 -0.106770 57 V 0.337446 -0.036255 Total kinetic energy from orbitals=-3.434178104472D+01 Exact polarizability: 160.766 0.011 107.350 -19.738 0.006 61.766 Approx polarizability: 131.059 0.021 83.329 -27.265 -0.005 56.608 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 --- -486.9566 -3.3525 -2.4745 -1.4751 -0.0181 0.1395 Low frequencies --- 0.3634 73.5979 77.8221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2305937 77.6647745 29.4734419 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 -- -486.9566 73.5978 77.8219 Red. masses -- 5.9736 7.6309 6.2289 Frc consts -- 0.8346 0.0244 0.0222 IR Inten -- 10.2515 3.4708 1.5767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.19 0.00 0.21 0.06 -0.04 0.12 2 6 -0.02 0.01 0.03 0.10 0.00 0.02 0.11 -0.05 0.21 3 6 0.04 0.05 -0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 4 6 0.04 -0.05 -0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 5 6 -0.02 -0.01 0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 6 6 0.01 -0.02 0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 7 1 -0.01 -0.01 0.01 0.26 0.00 0.35 0.12 -0.04 0.24 8 1 -0.02 0.02 0.02 0.09 0.00 0.00 0.20 -0.05 0.39 9 1 -0.02 -0.02 0.02 0.08 0.00 -0.01 -0.20 -0.05 -0.39 10 1 -0.01 0.01 0.01 0.26 0.00 0.35 -0.13 -0.04 -0.24 11 8 0.04 0.00 -0.03 0.03 0.00 0.25 0.00 -0.16 0.00 12 8 -0.02 0.00 0.08 -0.40 0.00 -0.12 0.00 0.43 0.00 13 16 0.16 0.00 0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 14 6 -0.23 0.16 -0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 15 1 -0.27 0.20 -0.38 0.05 -0.01 -0.17 0.10 -0.08 0.10 16 1 0.16 -0.06 0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.04 17 6 -0.23 -0.16 -0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 18 1 -0.27 -0.20 -0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 19 1 0.16 0.06 0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 98.0518 149.9456 165.3881 Red. masses -- 6.4973 10.1415 4.1007 Frc consts -- 0.0368 0.1343 0.0661 IR Inten -- 4.5226 4.9911 16.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 0.06 0.18 0.00 0.10 -0.04 0.01 -0.10 2 6 0.15 -0.01 0.09 0.07 0.00 -0.12 -0.03 0.00 -0.11 3 6 0.05 -0.10 0.01 0.04 0.00 -0.17 0.03 -0.02 0.05 4 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 -0.03 -0.02 -0.05 5 6 -0.15 -0.01 -0.09 0.07 0.00 -0.12 0.03 0.00 0.11 6 6 -0.08 0.08 -0.06 0.18 0.00 0.10 0.04 0.01 0.10 7 1 0.16 0.14 0.13 0.25 0.00 0.25 -0.10 0.02 -0.25 8 1 0.28 -0.01 0.17 0.03 0.00 -0.21 -0.08 0.00 -0.23 9 1 -0.28 -0.01 -0.17 0.03 0.00 -0.21 0.08 0.00 0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 0.10 0.02 0.25 11 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 0.11 0.00 12 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 0.15 0.00 13 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 -0.08 0.00 14 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 0.12 -0.05 0.25 15 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 0.14 -0.08 0.40 16 1 0.01 -0.22 -0.10 0.17 0.00 0.03 0.11 0.07 0.19 17 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 -0.12 -0.05 -0.25 18 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 -0.14 -0.08 -0.40 19 1 -0.01 -0.22 0.10 0.17 0.00 0.03 -0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.5966 241.5484 287.5958 Red. masses -- 5.2916 13.1978 3.8445 Frc consts -- 0.1615 0.4537 0.1874 IR Inten -- 5.2529 83.7567 24.8951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 2 6 -0.14 -0.01 -0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 3 6 -0.13 0.00 -0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 4 6 -0.13 0.01 -0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 5 6 -0.14 0.01 -0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 6 6 0.01 0.00 0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 7 1 0.09 0.00 0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 8 1 -0.24 0.00 -0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 9 1 -0.24 0.00 -0.38 -0.09 -0.04 0.10 0.12 -0.01 0.26 10 1 0.09 0.00 0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 11 8 0.16 0.00 0.19 0.00 -0.27 0.00 0.01 0.00 0.17 12 8 0.20 0.00 0.04 0.00 -0.28 0.00 0.20 0.00 0.08 13 16 0.06 0.00 -0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 14 6 -0.04 -0.04 0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 15 1 -0.02 -0.07 0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 16 1 -0.02 -0.01 0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 17 6 -0.04 0.05 0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 18 1 -0.02 0.07 0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 19 1 -0.02 0.01 0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.1599 410.1302 442.5099 Red. masses -- 3.6340 2.5418 2.6358 Frc consts -- 0.2871 0.2519 0.3041 IR Inten -- 43.4911 0.5046 0.9917 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 2 6 0.06 -0.02 0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 3 6 0.05 0.00 -0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 4 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 0.01 0.10 0.07 5 6 0.06 0.02 0.03 0.03 0.02 -0.08 0.08 0.01 0.10 6 6 0.03 0.00 -0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 7 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 8 1 0.10 -0.02 0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 0.20 0.01 0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 -0.22 -0.09 -0.49 11 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 14 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 15 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 16 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 17 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 19 1 0.05 -0.46 0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.2856 486.3269 558.3585 Red. masses -- 2.9839 4.8344 6.7788 Frc consts -- 0.3549 0.6737 1.2452 IR Inten -- 47.1211 0.3609 1.1521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 2 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 3 6 0.10 0.01 0.23 -0.18 -0.03 0.09 -0.16 0.02 0.05 4 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 5 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 6 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 7 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 0.14 -0.20 -0.05 8 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 11 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 15 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 17 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 18 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2573 729.4878 741.4073 Red. masses -- 3.1356 1.1332 1.0747 Frc consts -- 0.9267 0.3553 0.3481 IR Inten -- 0.0280 3.3411 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 0.01 0.00 2 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 3 6 0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 4 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 5 6 0.00 -0.02 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 6 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 0.01 0.00 7 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 8 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 14 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 15 1 0.02 0.06 -0.17 0.18 -0.10 0.38 -0.23 0.13 -0.45 16 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.31 0.28 -0.17 0.34 17 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 18 1 -0.02 0.06 0.17 0.19 0.10 0.38 0.22 0.13 0.45 19 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0253 820.6262 859.3918 Red. masses -- 1.2593 5.6157 2.7378 Frc consts -- 0.4904 2.2281 1.1913 IR Inten -- 73.9809 2.3855 6.3725 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 2 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 3 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 4 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 5 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 6 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 7 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 8 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 9 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 15 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 16 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 17 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 18 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 19 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3020 944.4622 955.8122 Red. masses -- 1.4649 1.5141 1.6198 Frc consts -- 0.6903 0.7958 0.8719 IR Inten -- 1.1318 5.6781 7.1879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.04 2 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 3 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 4 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 5 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 6 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 7 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 8 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.06 0.08 0.11 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.12 10 1 -0.16 0.04 -0.31 0.04 0.04 0.22 -0.02 -0.14 -0.19 11 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 15 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 16 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.38 0.02 17 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 18 1 -0.11 0.02 0.06 -0.32 0.05 0.20 0.33 -0.06 -0.21 19 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.29 0.39 -0.01 25 26 27 A A A Frequencies -- 956.6704 976.1908 985.6482 Red. masses -- 1.6685 2.9038 1.6946 Frc consts -- 0.8997 1.6304 0.9700 IR Inten -- 21.2856 194.8823 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 3 6 0.01 -0.01 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 6 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 7 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 8 1 0.17 0.03 0.43 -0.19 0.01 -0.31 -0.15 -0.01 -0.33 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 10 1 -0.20 0.02 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 11 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 12 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 13 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 14 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 15 1 -0.19 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 16 1 -0.03 0.22 -0.16 -0.25 -0.05 -0.17 -0.02 -0.07 0.03 17 6 0.04 0.00 -0.02 0.03 -0.05 0.05 0.01 0.01 -0.01 18 1 -0.17 -0.05 -0.08 -0.02 -0.15 -0.39 -0.06 0.00 0.02 19 1 -0.04 -0.21 -0.16 -0.25 0.05 -0.17 0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1554 1049.1480 1103.4507 Red. masses -- 1.7314 1.1964 1.8024 Frc consts -- 1.0721 0.7759 1.2930 IR Inten -- 38.4735 2.1523 3.3104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 0.04 2 6 -0.01 0.03 0.02 0.00 0.01 0.01 0.02 0.06 -0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 -0.04 -0.01 4 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 0.04 -0.01 5 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 0.03 7 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 0.02 0.31 -0.01 8 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 0.53 0.06 -0.27 9 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 0.53 -0.06 -0.27 10 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 0.02 -0.31 -0.01 11 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 0.01 0.01 15 1 -0.25 0.15 -0.35 -0.29 0.11 -0.31 0.04 0.01 -0.03 16 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 -0.05 -0.03 -0.02 17 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 -0.01 0.01 18 1 -0.25 -0.15 -0.36 0.29 0.11 0.31 0.04 -0.01 -0.03 19 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 -0.05 0.03 -0.02 31 32 33 A A A Frequencies -- 1164.9896 1193.3429 1223.2835 Red. masses -- 1.3492 1.0584 17.7387 Frc consts -- 1.0789 0.8881 15.6396 IR Inten -- 11.2381 1.5605 220.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 -0.01 4 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 -0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.24 0.51 -0.11 0.26 0.57 -0.13 -0.01 -0.02 -0.01 8 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 -0.01 -0.02 9 1 0.30 -0.05 -0.15 -0.26 -0.02 0.13 0.00 0.01 -0.02 10 1 -0.24 0.51 0.12 0.26 -0.57 -0.13 -0.01 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 0.20 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.54 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 -0.38 14 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 15 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 -0.02 0.02 16 1 0.03 0.05 0.01 0.01 0.04 -0.01 0.13 -0.13 0.19 17 6 0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 18 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 0.02 0.02 19 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 0.13 0.13 0.19 34 35 36 A A A Frequencies -- 1268.7914 1304.6466 1314.0671 Red. masses -- 1.3219 1.1455 1.1767 Frc consts -- 1.2538 1.1487 1.1972 IR Inten -- 0.0143 13.4327 56.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 0.01 2 6 0.01 0.03 0.00 -0.04 0.03 0.02 0.01 0.02 0.00 3 6 0.05 -0.08 -0.03 -0.01 -0.05 0.00 0.06 -0.01 -0.03 4 6 -0.05 -0.08 0.03 0.02 -0.05 0.00 0.06 0.01 -0.03 5 6 -0.01 0.03 0.00 0.04 0.03 -0.02 0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 7 1 -0.05 -0.07 0.02 0.10 0.20 -0.05 -0.05 -0.03 0.02 8 1 -0.61 0.04 0.29 0.00 0.02 0.00 -0.18 0.02 0.09 9 1 0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 -0.02 0.09 10 1 0.05 -0.07 -0.02 -0.10 0.20 0.05 -0.04 0.03 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.03 0.01 -0.01 0.00 0.01 0.02 0.01 0.00 15 1 0.07 0.01 0.00 0.43 0.01 -0.28 -0.38 -0.01 0.26 16 1 -0.05 -0.12 0.00 0.15 0.39 -0.02 -0.19 -0.45 0.00 17 6 0.00 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 18 1 -0.07 0.01 0.00 -0.43 0.01 0.28 -0.38 0.01 0.26 19 1 0.05 -0.12 0.00 -0.15 0.39 0.02 -0.19 0.45 0.00 37 38 39 A A A Frequencies -- 1354.7069 1381.8930 1449.0038 Red. masses -- 2.0042 1.9499 6.6415 Frc consts -- 2.1671 2.1939 8.2159 IR Inten -- 0.1100 1.8831 28.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 -0.02 0.15 0.01 -0.03 0.17 0.02 2 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 0.19 -0.11 -0.10 3 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 -0.17 0.36 0.08 4 6 0.06 0.08 -0.04 0.05 0.07 -0.02 -0.17 -0.36 0.08 5 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 0.19 0.11 -0.10 6 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 -0.03 -0.17 0.02 7 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 8 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 9 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 -0.22 0.31 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 15 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 16 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 17 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 18 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 19 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.6239 1640.9897 1652.1424 Red. masses -- 7.0201 9.5793 9.8615 Frc consts -- 9.7155 15.1983 15.8595 IR Inten -- 73.3957 3.5661 2.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.04 -0.09 -0.05 0.04 0.28 0.32 -0.14 2 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.07 0.05 5 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 6 6 0.08 -0.03 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 7 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 8 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 15 1 -0.08 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 16 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 17 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.07 0.03 19 1 -0.24 -0.21 -0.14 0.18 0.12 -0.07 0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.3970 2698.7994 2702.2056 Red. masses -- 9.5875 1.0939 1.0952 Frc consts -- 16.8944 4.6945 4.7119 IR Inten -- 0.4890 17.1747 90.2025 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 15 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 16 1 -0.01 0.00 -0.02 0.39 -0.15 -0.43 -0.38 0.14 0.41 17 6 0.02 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 18 1 -0.01 -0.02 0.00 0.07 -0.36 0.06 0.07 -0.38 0.07 19 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 46 47 48 A A A Frequencies -- 2744.0300 2748.4145 2753.7157 Red. masses -- 1.0696 1.0690 1.0717 Frc consts -- 4.7449 4.7574 4.7880 IR Inten -- 43.4618 53.2093 60.3643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 7 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 8 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 9 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 16 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.15 0.03 19 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.07 0.04 -0.08 49 50 51 A A A Frequencies -- 2761.1213 2761.6718 2770.6795 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7407 4.8339 4.7838 IR Inten -- 419.3243 249.1148 21.5588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 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 0.00 -0.03 0.00 0.00 -0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 7 1 -0.08 0.05 0.04 0.43 -0.25 -0.21 0.16 -0.09 -0.08 8 1 0.00 0.14 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 9 1 0.00 0.17 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 10 1 0.12 0.07 -0.06 0.42 0.24 -0.21 0.16 0.09 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.04 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.01 15 1 0.07 0.57 0.13 0.02 0.20 0.05 -0.06 -0.51 -0.12 16 1 0.23 -0.12 -0.26 0.10 -0.05 -0.11 -0.23 0.11 0.26 17 6 0.02 -0.03 -0.01 -0.01 0.02 0.01 0.02 -0.03 -0.01 18 1 -0.07 0.54 -0.12 0.03 -0.25 0.06 -0.07 0.52 -0.12 19 1 -0.22 -0.11 0.25 0.12 0.06 -0.13 -0.23 -0.11 0.26 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 900.019952573.241462756.01916 X 0.99977 0.00001 -0.02127 Y -0.00001 1.00000 0.00016 Z 0.02127 -0.00016 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03366 0.03143 Rotational constants (GHZ): 2.00522 0.70135 0.65484 1 imaginary frequencies ignored. Zero-point vibrational energy 345409.0 (Joules/Mol) 82.55472 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.89 111.97 141.07 215.74 237.96 (Kelvin) 327.46 347.53 413.79 526.82 590.09 636.67 646.42 699.72 803.35 1019.02 1049.57 1066.72 1169.76 1180.70 1236.47 1286.70 1358.87 1375.20 1376.43 1404.52 1418.13 1474.97 1509.49 1587.62 1676.16 1716.95 1760.03 1825.51 1877.09 1890.65 1949.12 1988.23 2084.79 2205.10 2361.02 2377.06 2488.21 3882.97 3887.87 3948.04 3954.35 3961.98 3972.63 3973.42 3986.38 Zero-point correction= 0.131559 (Hartree/Particle) Thermal correction to Energy= 0.142000 Thermal correction to Enthalpy= 0.142944 Thermal correction to Gibbs Free Energy= 0.095063 Sum of electronic and zero-point Energies= 0.135561 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146946 Sum of electronic and thermal Free Energies= 0.099065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.235 Vibrational 87.329 32.372 29.274 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.945 Vibration 3 0.603 1.951 3.493 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.791 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188045D-43 -43.725739 -100.682236 Total V=0 0.612660D+17 16.787220 38.654002 Vib (Bot) 0.242881D-57 -57.614607 -132.662536 Vib (Bot) 1 0.280089D+01 0.447297 1.029939 Vib (Bot) 2 0.264723D+01 0.422791 0.973512 Vib (Bot) 3 0.209383D+01 0.320942 0.738997 Vib (Bot) 4 0.135231D+01 0.131075 0.301811 Vib (Bot) 5 0.122031D+01 0.086472 0.199108 Vib (Bot) 6 0.866290D+00 -0.062337 -0.143536 Vib (Bot) 7 0.811192D+00 -0.090876 -0.209250 Vib (Bot) 8 0.665807D+00 -0.176652 -0.406756 Vib (Bot) 9 0.498511D+00 -0.302326 -0.696130 Vib (Bot) 10 0.431339D+00 -0.365182 -0.840862 Vib (Bot) 11 0.389879D+00 -0.409070 -0.941919 Vib (Bot) 12 0.381910D+00 -0.418039 -0.962570 Vib (Bot) 13 0.342026D+00 -0.465940 -1.072868 Vib (Bot) 14 0.278801D+00 -0.554706 -1.277258 Vib (V=0) 0.791319D+03 2.898352 6.673701 Vib (V=0) 1 0.334517D+01 0.524419 1.207518 Vib (V=0) 2 0.319403D+01 0.504339 1.161284 Vib (V=0) 3 0.265271D+01 0.423689 0.975580 Vib (V=0) 4 0.194178D+01 0.288200 0.663605 Vib (V=0) 5 0.181877D+01 0.259779 0.598163 Vib (V=0) 6 0.150023D+01 0.176158 0.405618 Vib (V=0) 7 0.145291D+01 0.162238 0.373567 Vib (V=0) 8 0.133265D+01 0.124715 0.287166 Vib (V=0) 9 0.120605D+01 0.081367 0.187354 Vib (V=0) 10 0.116034D+01 0.064586 0.148716 Vib (V=0) 11 0.113404D+01 0.054628 0.125786 Vib (V=0) 12 0.112917D+01 0.052759 0.121483 Vib (V=0) 13 0.110579D+01 0.043673 0.100560 Vib (V=0) 14 0.107248D+01 0.030388 0.069971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904386D+06 5.956354 13.715012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018333 -0.000041372 -0.000006820 2 6 -0.000041322 -0.000004357 0.000028138 3 6 0.000125046 -0.000104350 -0.000021723 4 6 0.000169556 0.000105582 -0.000055836 5 6 -0.000048526 0.000009751 0.000042508 6 6 0.000024348 0.000039400 -0.000012092 7 1 -0.000000410 -0.000000254 -0.000000628 8 1 -0.000000649 -0.000000779 -0.000000568 9 1 0.000000523 0.000000169 -0.000000831 10 1 -0.000001638 0.000000522 -0.000000775 11 8 -0.000039571 0.000007037 -0.000001726 12 8 0.000000795 0.000008313 -0.000033678 13 16 -0.000018492 -0.000015512 0.000003747 14 6 -0.000092832 0.000017266 -0.000009749 15 1 0.000012723 0.000014224 0.000013852 16 1 0.000000850 0.000017448 0.000031945 17 6 -0.000157322 -0.000008988 -0.000039750 18 1 0.000032844 -0.000044576 0.000031740 19 1 0.000015743 0.000000477 0.000032245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169556 RMS 0.000047251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135355 RMS 0.000023066 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 --- -0.04129 0.00508 0.00670 0.00722 0.00849 Eigenvalues --- 0.00886 0.01085 0.01552 0.01611 0.01759 Eigenvalues --- 0.01912 0.02048 0.02239 0.02321 0.02530 Eigenvalues --- 0.02845 0.02970 0.03034 0.03715 0.04034 Eigenvalues --- 0.04243 0.04811 0.05364 0.07796 0.10317 Eigenvalues --- 0.10928 0.11027 0.11050 0.11205 0.12309 Eigenvalues --- 0.14792 0.14926 0.15971 0.22670 0.25614 Eigenvalues --- 0.25996 0.26198 0.26967 0.27246 0.27645 Eigenvalues --- 0.27989 0.31064 0.35670 0.39076 0.42822 Eigenvalues --- 0.49759 0.52302 0.56410 0.60248 0.63741 Eigenvalues --- 0.70438 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D32 D22 1 -0.55632 -0.53467 -0.29724 -0.25699 0.23796 D19 R17 A26 A32 R9 1 0.18719 -0.12525 0.11382 0.10957 0.09876 Angle between quadratic step and forces= 61.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045290 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56036 0.00002 0.00000 0.00006 0.00006 2.56041 R2 2.73636 -0.00004 0.00000 -0.00007 -0.00007 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75399 -0.00003 0.00000 -0.00008 -0.00008 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75892 -0.00008 0.00000 -0.00021 -0.00021 2.75870 R7 2.59687 0.00011 0.00000 0.00016 0.00016 2.59703 R8 2.75403 -0.00004 0.00000 -0.00012 -0.00012 2.75391 R9 2.59681 0.00014 0.00000 0.00022 0.00022 2.59703 R10 2.56035 0.00002 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.69415 0.00004 0.00000 0.00006 0.00006 2.69421 R14 2.69078 0.00003 0.00000 0.00006 0.00006 2.69085 R15 4.47422 0.00003 0.00000 0.00062 0.00062 4.47484 R16 4.47402 0.00003 0.00000 0.00082 0.00082 4.47484 R17 4.68492 0.00001 0.00000 0.00034 0.00034 4.68526 R18 2.04844 0.00001 0.00000 0.00003 0.00003 2.04847 R19 2.05202 0.00002 0.00000 0.00002 0.00002 2.05203 R20 2.04837 0.00003 0.00000 0.00010 0.00010 2.04847 R21 2.05203 0.00001 0.00000 0.00001 0.00001 2.05203 A1 2.10477 -0.00001 0.00000 0.00000 0.00000 2.10477 A2 2.12275 0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A4 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11904 A5 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A6 2.04448 0.00000 0.00000 0.00004 0.00004 2.04453 A7 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A8 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A9 2.09112 -0.00001 0.00000 0.00003 0.00003 2.09115 A10 2.05901 0.00002 0.00000 0.00009 0.00009 2.05910 A11 2.09122 -0.00002 0.00000 -0.00007 -0.00007 2.09115 A12 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A13 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A14 2.04446 0.00000 0.00000 0.00007 0.00007 2.04453 A15 2.11951 0.00000 0.00000 -0.00003 -0.00003 2.11949 A16 2.10479 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A17 2.05564 0.00001 0.00000 0.00004 0.00004 2.05568 A18 2.12274 0.00001 0.00000 -0.00001 -0.00001 2.12273 A19 2.24438 -0.00001 0.00000 -0.00019 -0.00019 2.24419 A20 1.86923 0.00001 0.00000 0.00018 0.00018 1.86940 A21 1.86902 0.00001 0.00000 0.00038 0.00038 1.86940 A22 1.47322 0.00001 0.00000 0.00044 0.00044 1.47366 A23 1.98281 0.00000 0.00000 -0.00040 -0.00040 1.98242 A24 1.98213 0.00001 0.00000 0.00029 0.00029 1.98242 A25 2.43099 0.00001 0.00000 0.00026 0.00026 2.43125 A26 1.27927 -0.00002 0.00000 -0.00027 -0.00027 1.27900 A27 1.18690 -0.00002 0.00000 -0.00028 -0.00028 1.18662 A28 1.59426 0.00003 0.00000 0.00014 0.00014 1.59440 A29 2.11534 -0.00001 0.00000 -0.00014 -0.00014 2.11521 A30 2.16686 0.00000 0.00000 0.00004 0.00004 2.16689 A31 1.97767 0.00000 0.00000 0.00021 0.00021 1.97789 A32 1.44594 0.00000 0.00000 0.00020 0.00020 1.44614 A33 1.95100 0.00000 0.00000 -0.00008 -0.00008 1.95092 A34 1.59419 0.00003 0.00000 0.00022 0.00022 1.59440 A35 2.11544 -0.00002 0.00000 -0.00023 -0.00023 2.11521 A36 2.16707 -0.00001 0.00000 -0.00017 -0.00017 2.16689 A37 1.97685 0.00003 0.00000 0.00104 0.00104 1.97788 A38 1.95087 0.00001 0.00000 0.00005 0.00005 1.95092 D1 0.02599 0.00000 0.00000 0.00001 0.00001 0.02600 D2 -3.13351 0.00000 0.00000 0.00003 0.00003 -3.13348 D3 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D4 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D5 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D6 3.13659 0.00000 0.00000 0.00011 0.00011 3.13670 D7 -3.13683 0.00000 0.00000 0.00013 0.00013 -3.13670 D8 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D9 -0.02506 0.00000 0.00000 -0.00028 -0.00028 -0.02534 D10 -2.98430 -0.00001 0.00000 -0.00053 -0.00053 -2.98483 D11 3.13370 0.00000 0.00000 -0.00029 -0.00029 3.13341 D12 0.17446 0.00000 0.00000 -0.00055 -0.00055 0.17392 D13 -0.00041 0.00001 0.00000 0.00041 0.00041 0.00000 D14 -2.96248 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96179 0.00001 0.00000 0.00065 0.00065 2.96244 D16 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D17 2.16296 0.00001 0.00000 0.00002 0.00002 2.16298 D18 0.09492 -0.00001 0.00000 -0.00029 -0.00029 0.09463 D19 -2.68444 0.00003 0.00000 0.00036 0.00036 -2.68408 D20 -0.79299 0.00000 0.00000 -0.00023 -0.00023 -0.79322 D21 -2.86102 -0.00002 0.00000 -0.00055 -0.00055 -2.86157 D22 0.64280 0.00002 0.00000 0.00010 0.00010 0.64290 D23 0.02563 0.00000 0.00000 -0.00028 -0.00028 0.02534 D24 -3.13318 0.00000 0.00000 -0.00022 -0.00022 -3.13341 D25 2.98475 0.00000 0.00000 0.00008 0.00008 2.98483 D26 -0.17406 0.00000 0.00000 0.00014 0.00014 -0.17392 D27 0.79338 -0.00001 0.00000 -0.00016 -0.00016 0.79322 D28 2.86039 0.00004 0.00000 0.00118 0.00118 2.86157 D29 -0.64283 -0.00002 0.00000 -0.00007 -0.00007 -0.64290 D30 -2.16243 -0.00001 0.00000 -0.00055 -0.00055 -2.16298 D31 -0.09542 0.00003 0.00000 0.00079 0.00079 -0.09463 D32 2.68454 -0.00002 0.00000 -0.00046 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:45:15 2018.