Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10656. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WL T_exercise 3_cheletropic_frozen_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 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=1,25=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------------------------------- WLT_exercise 3_cheletropic_frozen_TS_opt ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85251 -0.7248 0.44595 C 1.80128 -1.41353 -0.06038 C 0.65605 -0.72898 -0.64641 C 0.65644 0.73079 -0.64502 C 1.8021 1.41351 -0.05752 C 2.85282 0.72318 0.4476 H 3.71918 -1.23331 0.8671 H 1.78336 -2.50328 -0.06201 H 1.78466 2.50326 -0.05671 H 3.7195 1.23034 0.87038 S -1.81087 -0.00036 0.37057 C -0.48469 1.41462 -0.98963 C -0.48556 -1.41167 -0.99201 O -3.12576 0.00085 -0.18049 O -1.42174 -0.00301 1.74027 H -0.60132 2.46662 -0.7557 H -1.17735 1.09419 -1.76208 H -0.60253 -2.46388 -0.75921 H -1.17736 -1.08982 -1.76461 Add virtual bond connecting atoms C12 and S11 Dist= 4.48D+00. Add virtual bond connecting atoms C13 and S11 Dist= 4.47D+00. Add virtual bond connecting atoms H17 and S11 Dist= 4.69D+00. Add virtual bond connecting atoms H19 and S11 Dist= 4.69D+00. 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) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,12) 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(11,12) 2.3688 calculate D2E/DX2 analytically ! ! R14 R(11,13) 2.3675 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.4257 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4239 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.4794 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4794 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.084 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.084 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5916 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6253 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7826 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4147 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4378 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1398 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9796 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 121.3714 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.8158 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.974 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.8107 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 121.3834 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4163 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1379 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4384 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5921 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6257 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 73.2733 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.0914 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 113.608 calculate D2E/DX2 analytically ! ! A22 A(12,11,19) 67.971 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 107.1181 calculate D2E/DX2 analytically ! ! A24 A(13,11,15) 113.5496 calculate D2E/DX2 analytically ! ! A25 A(13,11,17) 67.9807 calculate D2E/DX2 analytically ! ! A26 A(14,11,15) 128.5976 calculate D2E/DX2 analytically ! ! A27 A(14,11,17) 84.4232 calculate D2E/DX2 analytically ! ! A28 A(14,11,19) 84.4428 calculate D2E/DX2 analytically ! ! A29 A(15,11,17) 139.3225 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 139.2667 calculate D2E/DX2 analytically ! ! A31 A(17,11,19) 52.2629 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 91.3557 calculate D2E/DX2 analytically ! ! A33 A(4,12,16) 121.2082 calculate D2E/DX2 analytically ! ! A34 A(4,12,17) 124.1404 calculate D2E/DX2 analytically ! ! A35 A(11,12,16) 113.3012 calculate D2E/DX2 analytically ! ! A36 A(16,12,17) 111.793 calculate D2E/DX2 analytically ! ! A37 A(3,13,11) 91.384 calculate D2E/DX2 analytically ! ! A38 A(3,13,18) 121.1862 calculate D2E/DX2 analytically ! ! A39 A(3,13,19) 124.1187 calculate D2E/DX2 analytically ! ! A40 A(11,13,18) 113.2438 calculate D2E/DX2 analytically ! ! A41 A(18,13,19) 111.824 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4914 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.549 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.7778 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1819 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0206 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7104 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7616 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0306 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4411 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -170.9665 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5564 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) 10.031 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0058 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -169.7097 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 169.6883 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) -0.0156 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) 123.8902 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,18) 5.4613 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,19) -153.7676 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) -45.4461 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,18) -163.875 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,19) 36.8961 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4394 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5343 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) 170.9729 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,9) -10.0008 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,11) 45.4328 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) 163.9198 calculate D2E/DX2 analytically ! ! D29 D(3,4,12,17) -36.8133 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,11) -123.9117 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,16) -5.4247 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,17) 153.8422 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4638 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.8157 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5518 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1686 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,4) -50.3952 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,16) -175.4608 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,4) -153.6419 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,16) 81.2925 calculate D2E/DX2 analytically ! ! D41 D(15,11,12,4) 58.5071 calculate D2E/DX2 analytically ! ! D42 D(15,11,12,16) -66.5585 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,4) -77.157 calculate D2E/DX2 analytically ! ! D44 D(19,11,12,16) 157.7774 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,3) 50.3873 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,18) 175.4243 calculate D2E/DX2 analytically ! ! D47 D(14,11,13,3) 153.599 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,18) -81.364 calculate D2E/DX2 analytically ! ! D49 D(15,11,13,3) -58.5893 calculate D2E/DX2 analytically ! ! D50 D(15,11,13,18) 66.4477 calculate D2E/DX2 analytically ! ! D51 D(17,11,13,3) 77.1459 calculate D2E/DX2 analytically ! ! D52 D(17,11,13,18) -157.8171 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 2.852511 -0.724795 0.445946 2 6 0 1.801282 -1.413530 -0.060377 3 6 0 0.656045 -0.728975 -0.646407 4 6 0 0.656442 0.730792 -0.645018 5 6 0 1.802101 1.413511 -0.057515 6 6 0 2.852822 0.723176 0.447598 7 1 0 3.719182 -1.233312 0.867096 8 1 0 1.783356 -2.503275 -0.062007 9 1 0 1.784662 2.503264 -0.056707 10 1 0 3.719497 1.230342 0.870375 11 16 0 -1.810865 -0.000355 0.370568 12 6 0 -0.484687 1.414616 -0.989625 13 6 0 -0.485555 -1.411665 -0.992005 14 8 0 -3.125764 0.000852 -0.180493 15 8 0 -1.421743 -0.003005 1.740266 16 1 0 -0.601321 2.466616 -0.755703 17 1 0 -1.177346 1.094189 -1.762076 18 1 0 -0.602530 -2.463879 -0.759212 19 1 0 -1.177364 -1.089820 -1.764613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354917 0.000000 3 C 2.453103 1.457263 0.000000 4 C 2.851606 2.500116 1.459768 0.000000 5 C 2.434992 2.827043 2.500097 1.457326 0.000000 6 C 1.447972 2.435013 2.851564 2.453152 1.354886 7 H 1.089530 2.137996 3.453673 3.940123 3.396436 8 H 2.136375 1.089894 2.181856 3.474050 3.916833 9 H 3.437052 3.916831 3.474031 2.181891 1.089893 10 H 2.180451 3.396455 3.940087 3.453733 2.137975 11 S 4.719912 3.902612 2.766003 2.766513 3.903306 12 C 4.216021 3.753341 2.452356 1.374243 2.469459 13 C 3.698943 2.469323 1.374320 2.452484 3.753433 14 O 6.054648 5.127444 3.879665 3.879907 5.127824 15 O 4.523880 3.952188 3.246605 3.247598 3.953695 16 H 4.853660 4.616439 3.435799 2.146463 2.715315 17 H 4.942045 4.249313 2.816020 2.177764 3.447405 18 H 4.051435 2.714759 2.146306 3.435691 4.616144 19 H 4.610825 3.446961 2.177609 2.816197 4.249478 6 7 8 9 10 6 C 0.000000 7 H 2.180459 0.000000 8 H 3.437069 2.494686 0.000000 9 H 2.136353 4.307874 5.006542 0.000000 10 H 1.089534 2.463656 4.307885 2.494674 0.000000 11 S 4.720107 5.687543 4.401154 4.402100 5.687647 12 C 3.699009 5.303909 4.621078 2.684294 4.600948 13 C 4.216013 4.600856 2.684114 4.621183 5.303878 14 O 6.054729 7.033768 5.512182 5.512683 7.033745 15 O 4.524404 5.357723 4.446594 4.448767 5.358190 16 H 4.051990 5.915208 5.555872 2.486534 4.779327 17 H 4.611135 6.025429 4.959611 3.696927 5.561242 18 H 4.853161 4.778741 2.485980 5.555602 5.914621 19 H 4.941987 5.560813 3.696293 4.959919 6.025410 11 12 13 14 15 11 S 0.000000 12 C 2.368758 0.000000 13 C 2.367456 2.826282 0.000000 14 O 1.425703 3.103016 3.102331 0.000000 15 O 1.423902 3.215591 3.213421 2.567687 0.000000 16 H 2.969416 1.083987 3.887197 3.575426 3.605826 17 H 2.479424 1.085878 2.711252 2.737357 3.678310 18 H 2.967394 3.887120 1.083988 3.574426 3.602000 19 H 2.479366 2.711569 1.085867 2.737748 3.677644 16 17 18 19 16 H 0.000000 17 H 1.796705 0.000000 18 H 4.930496 3.741122 0.000000 19 H 3.741385 2.184010 1.797026 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 2.852511 -0.724795 0.445946 2 6 0 1.801282 -1.413530 -0.060377 3 6 0 0.656045 -0.728975 -0.646407 4 6 0 0.656442 0.730792 -0.645018 5 6 0 1.802101 1.413511 -0.057515 6 6 0 2.852822 0.723176 0.447598 7 1 0 3.719182 -1.233312 0.867096 8 1 0 1.783356 -2.503275 -0.062007 9 1 0 1.784662 2.503264 -0.056707 10 1 0 3.719497 1.230342 0.870375 11 16 0 -1.810865 -0.000355 0.370568 12 6 0 -0.484687 1.414616 -0.989625 13 6 0 -0.485555 -1.411665 -0.992005 14 8 0 -3.125764 0.000852 -0.180493 15 8 0 -1.421743 -0.003005 1.740266 16 1 0 -0.601321 2.466616 -0.755703 17 1 0 -1.177346 1.094189 -1.762076 18 1 0 -0.602530 -2.463879 -0.759212 19 1 0 -1.177364 -1.089820 -1.764613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052150 0.7011069 0.6546572 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 337.7133548706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400194203496E-02 A.U. after 22 cycles NFock= 21 Conv=0.26D-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 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=4.99D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.54D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.91D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.35D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.64D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=9.77D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.13D-09 Max=1.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17911 -1.10954 -1.09183 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73672 -0.73126 Alpha occ. eigenvalues -- -0.64085 -0.61990 -0.60118 -0.55497 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53715 -0.53272 -0.52196 -0.51228 Alpha occ. eigenvalues -- -0.48191 -0.46678 -0.44362 -0.43516 -0.43168 Alpha occ. eigenvalues -- -0.41521 -0.39887 -0.32950 -0.32938 Alpha virt. eigenvalues -- -0.05483 -0.01559 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08206 0.10206 0.13079 0.13407 0.14858 Alpha virt. eigenvalues -- 0.15967 0.16996 0.17581 0.18357 0.19664 Alpha virt. eigenvalues -- 0.19752 0.20194 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21533 0.22061 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125500 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172181 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948807 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125521 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.849776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659650 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412562 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.412699 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.672820 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643857 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834122 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824322 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834101 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 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824300 Mulliken charges: 1 1 C -0.125500 2 C -0.172181 3 C 0.051190 4 C 0.051193 5 C -0.172168 6 C -0.125521 7 H 0.150224 8 H 0.155485 9 H 0.155481 10 H 0.150229 11 S 1.340350 12 C -0.412562 13 C -0.412699 14 O -0.672820 15 O -0.643857 16 H 0.165878 17 H 0.175678 18 H 0.165899 19 H 0.175700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024724 2 C -0.016696 3 C 0.051190 4 C 0.051193 5 C -0.016687 6 C 0.024708 11 S 1.340350 12 C -0.071005 13 C -0.071101 14 O -0.672820 15 O -0.643857 APT charges: 1 1 C -0.161555 2 C -0.166545 3 C -0.082002 4 C -0.081743 5 C -0.166540 6 C -0.161506 7 H 0.190466 8 H 0.178989 9 H 0.179017 10 H 0.190447 11 S 1.671395 12 C -0.264549 13 C -0.264844 14 O -0.955746 15 O -0.792265 16 H 0.220222 17 H 0.123190 18 H 0.220234 19 H 0.123285 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028911 2 C 0.012443 3 C -0.082002 4 C -0.081743 5 C 0.012476 6 C 0.028941 11 S 1.671395 12 C 0.078863 13 C 0.078675 14 O -0.955746 15 O -0.792265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2205 Y= 0.0037 Z= -1.9505 Tot= 3.7651 N-N= 3.377133548706D+02 E-N=-6.035252011252D+02 KE=-3.434145115014D+01 Exact polarizability: 160.766 0.008 107.366 19.761 -0.016 61.771 Approx polarizability: 131.054 -0.044 83.326 27.284 -0.017 56.619 Calling FoFJK, ICntrl= 100127 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 0.000005428 -0.000013515 -0.000017353 2 6 0.000048019 -0.000015838 -0.000003433 3 6 -0.000013223 -0.000057494 0.000054971 4 6 -0.000009082 0.000048682 0.000030361 5 6 -0.000021878 0.000031701 -0.000005689 6 6 0.000021913 -0.000003652 -0.000007344 7 1 -0.000007268 -0.000001717 0.000014828 8 1 0.000001487 -0.000002101 0.000009597 9 1 0.000002551 0.000002052 0.000000501 10 1 -0.000000633 0.000002143 0.000000496 11 16 0.000033197 0.000008145 -0.000034023 12 6 -0.000025942 -0.000006168 0.000009315 13 6 0.000000736 0.000031232 0.000015088 14 8 0.000000494 -0.000002670 0.000011746 15 8 -0.000007947 0.000007696 0.000014160 16 1 0.000017971 -0.000000831 -0.000017817 17 1 -0.000007249 0.000021954 -0.000010691 18 1 -0.000002477 -0.000013631 -0.000053094 19 1 -0.000036097 -0.000035987 -0.000011618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057494 RMS 0.000021861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057437 RMS 0.000013547 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 --- -0.04099 0.00609 0.00668 0.00731 0.00845 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02323 Eigenvalues --- 0.02567 0.02862 0.03017 0.03283 0.03590 Eigenvalues --- 0.03694 0.04568 0.06616 0.07904 0.10307 Eigenvalues --- 0.10511 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14918 0.15916 0.22738 0.23392 Eigenvalues --- 0.25953 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30586 0.35683 0.38935 0.42784 Eigenvalues --- 0.49752 0.52280 0.55782 0.59530 0.63733 Eigenvalues --- 0.70391 Eigenvectors required to have negative eigenvalues: R13 R14 D22 D29 D19 1 -0.52926 -0.52926 0.29137 -0.29123 0.24288 D32 R17 R18 A19 R7 1 -0.24282 -0.11449 -0.11440 0.10818 0.09885 RFO step: Lambda0=9.683720145D-11 Lambda=-4.08539487D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052570 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R2 2.73627 0.00002 0.00000 0.00002 0.00002 2.73629 R3 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R4 2.75383 0.00004 0.00000 0.00008 0.00008 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75856 0.00006 0.00000 0.00014 0.00014 2.75870 R7 2.59709 0.00003 0.00000 -0.00006 -0.00006 2.59703 R8 2.75395 0.00000 0.00000 -0.00004 -0.00004 2.75391 R9 2.59694 0.00000 0.00000 0.00009 0.00009 2.59703 R10 2.56036 0.00003 0.00000 0.00005 0.00005 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47630 -0.00001 0.00000 -0.00146 -0.00146 4.47484 R14 4.47384 0.00001 0.00000 0.00099 0.00099 4.47484 R15 2.69419 0.00000 0.00000 0.00003 0.00003 2.69421 R16 2.69078 0.00001 0.00000 0.00006 0.00006 2.69085 R17 4.68543 0.00001 0.00000 -0.00017 -0.00017 4.68527 R18 4.68532 0.00001 0.00000 -0.00006 -0.00006 4.68527 R19 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R20 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R21 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R22 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 A1 2.10472 0.00001 0.00000 0.00005 0.00005 2.10477 A2 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A3 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05568 A4 2.11909 0.00000 0.00000 -0.00004 -0.00004 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04447 0.00001 0.00000 0.00005 0.00005 2.04453 A7 2.05913 -0.00001 0.00000 -0.00004 -0.00004 2.05910 A8 2.11833 0.00003 0.00000 0.00018 0.00018 2.11851 A9 2.09118 -0.00002 0.00000 -0.00003 -0.00003 2.09115 A10 2.05903 0.00000 0.00000 0.00006 0.00006 2.05910 A11 2.09109 0.00001 0.00000 0.00006 0.00006 2.09115 A12 2.11854 -0.00001 0.00000 -0.00003 -0.00003 2.11851 A13 2.11911 -0.00001 0.00000 -0.00007 -0.00007 2.11904 A14 2.04444 0.00001 0.00000 0.00008 0.00008 2.04453 A15 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10473 0.00001 0.00000 0.00004 0.00004 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12277 -0.00001 0.00000 -0.00004 -0.00004 2.12273 A19 1.27886 0.00002 0.00000 0.00014 0.00013 1.27900 A20 1.86910 0.00000 0.00000 0.00031 0.00031 1.86940 A21 1.98283 0.00000 0.00000 -0.00042 -0.00042 1.98242 A22 1.18632 0.00003 0.00000 0.00030 0.00030 1.18662 A23 1.86956 0.00000 0.00000 -0.00016 -0.00016 1.86940 A24 1.98181 0.00001 0.00000 0.00060 0.00060 1.98242 A25 1.18649 0.00002 0.00000 0.00013 0.00013 1.18662 A26 2.24445 -0.00001 0.00000 -0.00026 -0.00026 2.24419 A27 1.47346 0.00000 0.00000 0.00020 0.00020 1.47366 A28 1.47381 -0.00001 0.00000 -0.00015 -0.00015 1.47366 A29 2.43164 0.00000 0.00000 -0.00038 -0.00038 2.43125 A30 2.43066 0.00001 0.00000 0.00059 0.00059 2.43125 A31 0.91216 0.00003 0.00000 0.00027 0.00027 0.91243 A32 1.59446 -0.00001 0.00000 -0.00006 -0.00006 1.59440 A33 2.11548 -0.00001 0.00000 -0.00027 -0.00027 2.11521 A34 2.16666 0.00001 0.00000 0.00024 0.00024 2.16689 A35 1.97748 0.00002 0.00000 0.00041 0.00041 1.97789 A36 1.95116 -0.00001 0.00000 -0.00024 -0.00024 1.95092 A37 1.59495 -0.00001 0.00000 -0.00055 -0.00055 1.59440 A38 2.11510 0.00000 0.00000 0.00011 0.00011 2.11521 A39 2.16628 0.00004 0.00000 0.00061 0.00061 2.16689 A40 1.97648 0.00003 0.00000 0.00141 0.00141 1.97788 A41 1.95170 -0.00004 0.00000 -0.00078 -0.00078 1.95092 D1 0.02603 0.00000 0.00000 -0.00003 -0.00003 0.02600 D2 -3.13372 0.00000 0.00000 0.00024 0.00024 -3.13348 D3 -3.12026 -0.00001 0.00000 -0.00042 -0.00042 -3.12068 D4 0.00317 0.00000 0.00000 -0.00015 -0.00015 0.00302 D5 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D6 3.13654 0.00000 0.00000 0.00016 0.00016 3.13670 D7 -3.13743 0.00001 0.00000 0.00074 0.00074 -3.13670 D8 -0.00053 0.00001 0.00000 0.00053 0.00053 0.00000 D9 -0.02515 0.00000 0.00000 -0.00019 -0.00019 -0.02534 D10 -2.98393 -0.00001 0.00000 -0.00090 -0.00090 -2.98483 D11 3.13385 0.00000 0.00000 -0.00045 -0.00045 3.13341 D12 0.17507 -0.00001 0.00000 -0.00116 -0.00116 0.17392 D13 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D14 -2.96199 -0.00001 0.00000 -0.00045 -0.00045 -2.96244 D15 2.96162 0.00001 0.00000 0.00082 0.00082 2.96244 D16 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D17 2.16229 0.00001 0.00000 0.00068 0.00068 2.16298 D18 0.09532 -0.00002 0.00000 -0.00069 -0.00069 0.09463 D19 -2.68375 0.00000 0.00000 -0.00033 -0.00033 -2.68408 D20 -0.79318 0.00000 0.00000 -0.00004 -0.00004 -0.79322 D21 -2.86016 -0.00003 0.00000 -0.00141 -0.00141 -2.86157 D22 0.64396 -0.00001 0.00000 -0.00105 -0.00105 0.64290 D23 0.02512 0.00000 0.00000 0.00022 0.00022 0.02534 D24 -3.13346 0.00000 0.00000 0.00006 0.00006 -3.13341 D25 2.98404 0.00001 0.00000 0.00079 0.00079 2.98483 D26 -0.17455 0.00001 0.00000 0.00063 0.00063 -0.17392 D27 0.79295 0.00000 0.00000 0.00027 0.00027 0.79322 D28 2.86094 0.00002 0.00000 0.00063 0.00063 2.86157 D29 -0.64251 0.00000 0.00000 -0.00039 -0.00039 -0.64290 D30 -2.16267 -0.00001 0.00000 -0.00031 -0.00031 -2.16298 D31 -0.09468 0.00001 0.00000 0.00005 0.00005 -0.09463 D32 2.68505 -0.00001 0.00000 -0.00097 -0.00097 2.68408 D33 -0.02555 0.00000 0.00000 -0.00045 -0.00045 -0.02600 D34 3.12092 0.00000 0.00000 -0.00024 -0.00024 3.12068 D35 3.13377 0.00000 0.00000 -0.00029 -0.00029 3.13348 D36 -0.00294 0.00001 0.00000 -0.00008 -0.00008 -0.00302 D37 -0.87956 -0.00001 0.00000 -0.00017 -0.00017 -0.87973 D38 -3.06237 0.00000 0.00000 0.00004 0.00004 -3.06233 D39 -2.68156 -0.00001 0.00000 0.00004 0.00004 -2.68152 D40 1.41882 0.00000 0.00000 0.00025 0.00025 1.41907 D41 1.02114 0.00000 0.00000 0.00061 0.00061 1.02175 D42 -1.16167 0.00001 0.00000 0.00082 0.00082 -1.16084 D43 -1.34664 -0.00001 0.00000 -0.00015 -0.00015 -1.34680 D44 2.75373 0.00000 0.00000 0.00005 0.00005 2.75379 D45 0.87942 0.00001 0.00000 0.00031 0.00031 0.87973 D46 3.06173 0.00001 0.00000 0.00060 0.00060 3.06233 D47 2.68081 0.00001 0.00000 0.00071 0.00071 2.68152 D48 -1.42007 0.00001 0.00000 0.00100 0.00100 -1.41907 D49 -1.02258 0.00000 0.00000 0.00082 0.00082 -1.02175 D50 1.15973 0.00000 0.00000 0.00111 0.00111 1.16084 D51 1.34645 0.00001 0.00000 0.00035 0.00035 1.34680 D52 -2.75443 0.00001 0.00000 0.00064 0.00064 -2.75379 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003106 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-2.042213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852678 -0.724818 0.445803 2 6 0 1.801387 -1.413696 -0.060182 3 6 0 0.655921 -0.729225 -0.645969 4 6 0 0.656165 0.730616 -0.644425 5 6 0 1.801860 1.413462 -0.057193 6 6 0 2.852920 0.723165 0.447333 7 1 0 3.719332 -1.233245 0.867108 8 1 0 1.783465 -2.503439 -0.061496 9 1 0 1.784302 2.503212 -0.056203 10 1 0 3.719744 1.230409 0.869713 11 16 0 -1.810795 0.000032 0.370465 12 6 0 -0.484942 1.414445 -0.989275 13 6 0 -0.485415 -1.411942 -0.992263 14 8 0 -3.125765 0.000834 -0.180461 15 8 0 -1.421878 -0.001482 1.740258 16 1 0 -0.601187 2.466571 -0.755643 17 1 0 -1.177345 1.094461 -1.762156 18 1 0 -0.602013 -2.464521 -0.760855 19 1 0 -1.177709 -1.090093 -1.764467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457305 0.000000 4 C 2.851588 2.500189 1.459842 0.000000 5 C 2.435050 2.827160 2.500189 1.457305 0.000000 6 C 1.447983 2.435050 2.851588 2.453106 1.354912 7 H 1.089534 2.137976 3.453683 3.940111 3.396482 8 H 2.136367 1.089891 2.181925 3.474150 3.916947 9 H 3.437094 3.916947 3.474150 2.181925 1.089891 10 H 2.180462 3.396482 3.940110 3.453683 2.137976 11 S 4.720070 3.902812 2.765798 2.765799 3.902813 12 C 4.216112 3.753517 2.452499 1.374288 2.469461 13 C 3.699059 2.469461 1.374289 2.452499 3.753517 14 O 6.054796 5.127591 3.879540 3.879541 5.127592 15 O 4.524451 3.952894 3.246680 3.246681 3.952895 16 H 4.853620 4.616546 3.435908 2.146356 2.715052 17 H 4.942261 4.249753 2.816481 2.177949 3.447364 18 H 4.051849 2.715052 2.146356 3.435908 4.616546 19 H 4.611154 3.447364 2.177949 2.816481 4.249753 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494651 0.000000 9 H 2.136367 4.307894 5.006654 0.000000 10 H 1.089534 2.463655 4.307894 2.494650 0.000000 11 S 4.720071 5.687699 4.401438 4.401440 5.687700 12 C 3.699059 5.303992 4.621283 2.684307 4.600987 13 C 4.216112 4.600988 2.684307 4.621283 5.303992 14 O 6.054797 7.033897 5.512356 5.512358 7.033897 15 O 4.524452 5.358327 4.447508 4.447511 5.358328 16 H 4.051849 5.915137 5.556024 2.486186 4.779155 17 H 4.611154 6.025669 4.960193 3.696783 5.561177 18 H 4.853620 4.779155 2.486186 5.556024 5.915137 19 H 4.942261 5.561177 3.696783 4.960193 6.025668 11 12 13 14 15 11 S 0.000000 12 C 2.367983 0.000000 13 C 2.367981 2.826389 0.000000 14 O 1.425716 3.102648 3.102646 0.000000 15 O 1.423935 3.214506 3.214504 2.567566 0.000000 16 H 2.969021 1.084005 3.887449 3.575498 3.604766 17 H 2.479336 1.085890 2.711744 2.737539 3.678014 18 H 2.969017 3.887449 1.084005 3.575494 3.604762 19 H 2.479336 2.711745 1.085890 2.737539 3.678014 16 17 18 19 16 H 0.000000 17 H 1.796584 0.000000 18 H 4.931095 3.741652 0.000000 19 H 3.741653 2.184555 1.796584 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 2.852831 -0.723993 0.446441 2 6 0 1.801642 -1.413580 -0.058789 3 6 0 0.656047 -0.729920 -0.645269 4 6 0 0.656047 0.729922 -0.645267 5 6 0 1.801643 1.413580 -0.058786 6 6 0 2.852832 0.723990 0.446443 7 1 0 3.719580 -1.231830 0.868261 8 1 0 1.783901 -2.503327 -0.058952 9 1 0 1.783904 2.503327 -0.058946 10 1 0 3.719581 1.231825 0.868264 11 16 0 -1.810765 0.000000 0.370457 12 6 0 -0.485182 1.413197 -0.990810 13 6 0 -0.485183 -1.413192 -0.990814 14 8 0 -3.125749 0.000001 -0.180437 15 8 0 -1.421813 -0.000003 1.740240 16 1 0 -0.601597 2.465550 -0.758287 17 1 0 -1.177551 1.092281 -1.763335 18 1 0 -0.601600 -2.465545 -0.758291 19 1 0 -1.177551 -1.092274 -1.763339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053069 0.7011251 0.6546400 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 337.7123261852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 -0.000009 -0.000057 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173775677E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 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=5.98D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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. Calling FoFJK, ICntrl= 100127 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 -0.000000002 -0.000000012 -0.000000002 2 6 0.000000013 -0.000000005 -0.000000013 3 6 -0.000000013 -0.000000020 0.000000025 4 6 0.000000081 -0.000000001 0.000000006 5 6 0.000000006 0.000000006 -0.000000025 6 6 0.000000008 0.000000009 0.000000011 7 1 -0.000000001 -0.000000001 0.000000005 8 1 -0.000000001 -0.000000002 0.000000002 9 1 -0.000000002 0.000000003 0.000000002 10 1 0.000000000 0.000000000 0.000000002 11 16 -0.000000083 0.000000039 0.000000028 12 6 -0.000000037 0.000000022 -0.000000025 13 6 0.000000050 -0.000000015 -0.000000006 14 8 0.000000001 -0.000000005 -0.000000011 15 8 0.000000005 -0.000000005 0.000000039 16 1 -0.000000003 0.000000009 -0.000000003 17 1 -0.000000004 0.000000013 -0.000000007 18 1 0.000000011 -0.000000035 -0.000000032 19 1 -0.000000029 -0.000000003 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000083 RMS 0.000000022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000076 RMS 0.000000015 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04103 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R13 D22 D29 D19 1 -0.52913 -0.52913 0.29143 -0.29143 0.24289 D32 R17 R18 A19 R7 1 -0.24289 -0.11450 -0.11450 0.10810 0.09884 RFO step: Lambda0=1.062691601D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R14 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R15 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R16 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R17 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 R18 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R22 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A20 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A21 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A22 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A23 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A24 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A25 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A26 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 A27 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A28 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A29 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A30 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A31 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 A32 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A33 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A34 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A35 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A38 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A39 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A40 1.97788 0.00000 0.00000 0.00000 0.00000 1.97789 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D11 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D15 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D18 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D19 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D20 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D21 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D22 0.64290 0.00000 0.00000 0.00000 0.00000 0.64290 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D26 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D27 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D28 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D29 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D30 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D31 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D32 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D39 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68151 D40 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D41 1.02175 0.00000 0.00000 0.00000 0.00000 1.02176 D42 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D43 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D44 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D45 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D46 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D47 2.68152 0.00000 0.00000 0.00000 0.00000 2.68151 D48 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D49 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02176 D50 1.16084 0.00000 0.00000 0.00000 0.00000 1.16084 D51 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.354239D-13 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) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3743 -DE/DX = 0.0 ! ! 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(11,12) 2.368 -DE/DX = 0.0 ! ! R14 R(11,13) 2.368 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4257 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4239 -DE/DX = 0.0 ! ! R17 R(11,17) 2.4793 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4793 -DE/DX = 0.0 ! ! R19 R(12,16) 1.084 -DE/DX = 0.0 ! ! R20 R(12,17) 1.0859 -DE/DX = 0.0 ! ! R21 R(13,18) 1.084 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4121 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.3819 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9775 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.8139 -DE/DX = 0.0 ! ! A12 A(5,4,12) 121.3819 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4121 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(12,11,13) 73.2811 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.109 -DE/DX = 0.0 ! ! A21 A(12,11,15) 113.584 -DE/DX = 0.0 ! ! A22 A(12,11,19) 67.9882 -DE/DX = 0.0 ! ! A23 A(13,11,14) 107.109 -DE/DX = 0.0 ! ! A24 A(13,11,15) 113.584 -DE/DX = 0.0 ! ! A25 A(13,11,17) 67.9882 -DE/DX = 0.0 ! ! A26 A(14,11,15) 128.5825 -DE/DX = 0.0 ! ! A27 A(14,11,17) 84.4344 -DE/DX = 0.0 ! ! A28 A(14,11,19) 84.4344 -DE/DX = 0.0 ! ! A29 A(15,11,17) 139.3005 -DE/DX = 0.0 ! ! A30 A(15,11,19) 139.3005 -DE/DX = 0.0 ! ! A31 A(17,11,19) 52.2783 -DE/DX = 0.0 ! ! A32 A(4,12,11) 91.3526 -DE/DX = 0.0 ! ! A33 A(4,12,16) 121.1925 -DE/DX = 0.0 ! ! A34 A(4,12,17) 124.1539 -DE/DX = 0.0 ! ! A35 A(11,12,16) 113.3245 -DE/DX = 0.0 ! ! A36 A(16,12,17) 111.7793 -DE/DX = 0.0 ! ! A37 A(3,13,11) 91.3526 -DE/DX = 0.0 ! ! A38 A(3,13,18) 121.1925 -DE/DX = 0.0 ! ! A39 A(3,13,19) 124.1539 -DE/DX = 0.0 ! ! A40 A(11,13,18) 113.3244 -DE/DX = 0.0 ! ! A41 A(18,13,19) 111.7793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5355 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8017 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7194 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -171.0182 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5309 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 9.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -169.7355 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 169.7355 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) 123.9294 -DE/DX = 0.0 ! ! D18 D(2,3,13,18) 5.4218 -DE/DX = 0.0 ! ! D19 D(2,3,13,19) -153.7866 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) -45.4484 -DE/DX = 0.0 ! ! D21 D(4,3,13,18) -163.9559 -DE/DX = 0.0 ! ! D22 D(4,3,13,19) 36.8357 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5309 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 171.0182 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) -9.9648 -DE/DX = 0.0 ! ! D27 D(3,4,12,11) 45.4483 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 163.956 -DE/DX = 0.0 ! ! D29 D(3,4,12,17) -36.8355 -DE/DX = 0.0 ! ! D30 D(5,4,12,11) -123.9294 -DE/DX = 0.0 ! ! D31 D(5,4,12,16) -5.4218 -DE/DX = 0.0 ! ! D32 D(5,4,12,17) 153.7867 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5355 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.173 -DE/DX = 0.0 ! ! D37 D(13,11,12,4) -50.4049 -DE/DX = 0.0 ! ! D38 D(13,11,12,16) -175.4586 -DE/DX = 0.0 ! ! D39 D(14,11,12,4) -153.6395 -DE/DX = 0.0 ! ! D40 D(14,11,12,16) 81.3067 -DE/DX = 0.0 ! ! D41 D(15,11,12,4) 58.5422 -DE/DX = 0.0 ! ! D42 D(15,11,12,16) -66.5115 -DE/DX = 0.0 ! ! D43 D(19,11,12,4) -77.1658 -DE/DX = 0.0 ! ! D44 D(19,11,12,16) 157.7804 -DE/DX = 0.0 ! ! D45 D(12,11,13,3) 50.4049 -DE/DX = 0.0 ! ! D46 D(12,11,13,18) 175.4586 -DE/DX = 0.0 ! ! D47 D(14,11,13,3) 153.6395 -DE/DX = 0.0 ! ! D48 D(14,11,13,18) -81.3068 -DE/DX = 0.0 ! ! D49 D(15,11,13,3) -58.5422 -DE/DX = 0.0 ! ! D50 D(15,11,13,18) 66.5115 -DE/DX = 0.0 ! ! D51 D(17,11,13,3) 77.1658 -DE/DX = 0.0 ! ! D52 D(17,11,13,18) -157.7804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852678 -0.724818 0.445803 2 6 0 1.801387 -1.413696 -0.060182 3 6 0 0.655921 -0.729225 -0.645969 4 6 0 0.656165 0.730616 -0.644425 5 6 0 1.801860 1.413462 -0.057193 6 6 0 2.852920 0.723165 0.447333 7 1 0 3.719332 -1.233245 0.867108 8 1 0 1.783465 -2.503439 -0.061496 9 1 0 1.784302 2.503212 -0.056203 10 1 0 3.719744 1.230409 0.869713 11 16 0 -1.810795 0.000032 0.370465 12 6 0 -0.484942 1.414445 -0.989275 13 6 0 -0.485415 -1.411942 -0.992263 14 8 0 -3.125765 0.000834 -0.180461 15 8 0 -1.421878 -0.001482 1.740258 16 1 0 -0.601187 2.466571 -0.755643 17 1 0 -1.177345 1.094461 -1.762156 18 1 0 -0.602013 -2.464521 -0.760855 19 1 0 -1.177709 -1.090093 -1.764467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457305 0.000000 4 C 2.851588 2.500189 1.459842 0.000000 5 C 2.435050 2.827160 2.500189 1.457305 0.000000 6 C 1.447983 2.435050 2.851588 2.453106 1.354912 7 H 1.089534 2.137976 3.453683 3.940111 3.396482 8 H 2.136367 1.089891 2.181925 3.474150 3.916947 9 H 3.437094 3.916947 3.474150 2.181925 1.089891 10 H 2.180462 3.396482 3.940110 3.453683 2.137976 11 S 4.720070 3.902812 2.765798 2.765799 3.902813 12 C 4.216112 3.753517 2.452499 1.374288 2.469461 13 C 3.699059 2.469461 1.374289 2.452499 3.753517 14 O 6.054796 5.127591 3.879540 3.879541 5.127592 15 O 4.524451 3.952894 3.246680 3.246681 3.952895 16 H 4.853620 4.616546 3.435908 2.146356 2.715052 17 H 4.942261 4.249753 2.816481 2.177949 3.447364 18 H 4.051849 2.715052 2.146356 3.435908 4.616546 19 H 4.611154 3.447364 2.177949 2.816481 4.249753 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494651 0.000000 9 H 2.136367 4.307894 5.006654 0.000000 10 H 1.089534 2.463655 4.307894 2.494650 0.000000 11 S 4.720071 5.687699 4.401438 4.401440 5.687700 12 C 3.699059 5.303992 4.621283 2.684307 4.600987 13 C 4.216112 4.600988 2.684307 4.621283 5.303992 14 O 6.054797 7.033897 5.512356 5.512358 7.033897 15 O 4.524452 5.358327 4.447508 4.447511 5.358328 16 H 4.051849 5.915137 5.556024 2.486186 4.779155 17 H 4.611154 6.025669 4.960193 3.696783 5.561177 18 H 4.853620 4.779155 2.486186 5.556024 5.915137 19 H 4.942261 5.561177 3.696783 4.960193 6.025668 11 12 13 14 15 11 S 0.000000 12 C 2.367983 0.000000 13 C 2.367981 2.826389 0.000000 14 O 1.425716 3.102648 3.102646 0.000000 15 O 1.423935 3.214506 3.214504 2.567566 0.000000 16 H 2.969021 1.084005 3.887449 3.575498 3.604766 17 H 2.479336 1.085890 2.711744 2.737539 3.678014 18 H 2.969017 3.887449 1.084005 3.575494 3.604762 19 H 2.479336 2.711745 1.085890 2.737539 3.678014 16 17 18 19 16 H 0.000000 17 H 1.796584 0.000000 18 H 4.931095 3.741652 0.000000 19 H 3.741653 2.184555 1.796584 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 2.852831 -0.723993 0.446441 2 6 0 1.801642 -1.413580 -0.058789 3 6 0 0.656047 -0.729920 -0.645269 4 6 0 0.656047 0.729922 -0.645267 5 6 0 1.801643 1.413580 -0.058786 6 6 0 2.852832 0.723990 0.446443 7 1 0 3.719580 -1.231830 0.868261 8 1 0 1.783901 -2.503327 -0.058952 9 1 0 1.783904 2.503327 -0.058946 10 1 0 3.719581 1.231825 0.868264 11 16 0 -1.810765 0.000000 0.370457 12 6 0 -0.485182 1.413197 -0.990810 13 6 0 -0.485183 -1.413192 -0.990814 14 8 0 -3.125749 0.000001 -0.180437 15 8 0 -1.421813 -0.000003 1.740240 16 1 0 -0.601597 2.465550 -0.758287 17 1 0 -1.177551 1.092281 -1.763335 18 1 0 -0.601600 -2.465545 -0.758291 19 1 0 -1.177551 -1.092274 -1.763339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053069 0.7011251 0.6546400 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659564 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412640 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.412640 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.672884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643918 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051203 4 C 0.051203 5 C -0.172169 6 C -0.125513 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 S 1.340436 12 C -0.412640 13 C -0.412640 14 O -0.672884 15 O -0.643918 16 H 0.165885 17 H 0.175703 18 H 0.165885 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051203 4 C 0.051203 5 C -0.016683 6 C 0.024714 11 S 1.340436 12 C -0.071051 13 C -0.071052 14 O -0.672884 15 O -0.643918 APT charges: 1 1 C -0.161560 2 C -0.166452 3 C -0.082014 4 C -0.082014 5 C -0.166452 6 C -0.161560 7 H 0.190464 8 H 0.179004 9 H 0.179004 10 H 0.190464 11 S 1.671584 12 C -0.264624 13 C -0.264624 14 O -0.955880 15 O -0.792396 16 H 0.220277 17 H 0.123254 18 H 0.220277 19 H 0.123255 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028904 2 C 0.012552 3 C -0.082014 4 C -0.082014 5 C 0.012552 6 C 0.028904 11 S 1.671584 12 C 0.078907 13 C 0.078907 14 O -0.955880 15 O -0.792396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7679 N-N= 3.377123261852D+02 E-N=-6.035235367853D+02 KE=-3.434126418959D+01 Exact polarizability: 160.787 0.000 107.372 19.753 0.000 61.762 Approx polarizability: 131.072 0.000 83.336 27.277 0.000 56.606 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -486.7258 -1.4744 -1.2978 -0.2056 -0.0181 0.8272 Low frequencies --- 1.5421 73.6364 77.7551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2126449 77.6503142 29.4630612 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 -- -486.7258 73.6364 77.7551 Red. masses -- 5.9712 7.6308 6.2040 Frc consts -- 0.8335 0.0244 0.0221 IR Inten -- 10.2175 3.4692 1.5951 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 -0.07 0.04 0.13 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 -0.01 -0.20 0.05 0.39 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 11 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 12 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 13 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 14 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 15 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 16 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 17 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 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 -- 97.9758 149.9379 165.3755 Red. masses -- 6.5296 10.1519 4.0960 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4858 4.9923 16.4834 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 2 6 0.15 -0.01 -0.08 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 0.08 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 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 9 1 -0.28 -0.01 0.16 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 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 12 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 13 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 14 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 15 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 16 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 17 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 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 -- 227.6314 241.4539 287.6738 Red. masses -- 5.2895 13.2221 3.8462 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2488 83.8472 24.9287 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 -0.01 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 0.37 -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 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 12 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 13 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 14 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 15 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 16 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 17 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 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 -- 366.2198 410.2164 442.5119 Red. masses -- 3.6331 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4921 0.5063 0.9946 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 0.08 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 0.10 -0.49 11 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 13 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 14 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 17 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 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 -- 449.2749 486.3406 558.3652 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1068 0.3611 1.1513 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 -0.02 -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 -0.06 -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 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 11 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 13 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 14 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 15 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 17 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 18 1 0.05 -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 -- 708.2477 729.4382 741.3267 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3454 0.0047 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 -0.01 11 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 12 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 13 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 17 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 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 -- 813.0155 820.6285 859.5282 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9826 2.3846 6.3433 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 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 13 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 16 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 17 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 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 -- 894.3093 944.5304 955.8832 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1305 5.6570 7.1871 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 -0.03 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 0.05 -0.08 0.11 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 13 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 14 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 17 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 18 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 19 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6640 976.2017 985.6468 Red. masses -- 1.6689 2.9037 1.6946 Frc consts -- 0.8999 1.6304 0.9700 IR Inten -- 21.3479 194.9031 0.0188 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 0.00 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 0.30 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 0.19 -0.03 -0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 11 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 12 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 13 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 14 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 15 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 16 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 17 1 0.03 0.21 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 18 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 19 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1330 1049.1255 1103.5134 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3768 2.1921 3.3101 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 -0.03 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 -0.01 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 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 13 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 14 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.25 0.15 -0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 17 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 18 1 0.25 -0.15 -0.35 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 -- 1165.0152 1193.3601 1223.1895 Red. masses -- 1.3488 1.0583 17.7480 Frc consts -- 1.0786 0.8880 15.6454 IR Inten -- 11.2416 1.5608 220.8434 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 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 12 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 13 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 16 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 17 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 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 -- 1268.8136 1304.7030 1314.1171 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4130 56.0358 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 0.02 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 -0.05 0.03 -0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 13 6 0.00 0.03 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 17 1 0.05 -0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 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 -- 1354.7705 1381.9420 1449.3227 Red. masses -- 2.0054 1.9509 6.6478 Frc consts -- 2.1686 2.1952 8.2273 IR Inten -- 0.1101 1.9068 28.9052 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 13 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 -0.26 -0.03 -0.10 17 1 -0.10 0.31 0.02 0.01 -0.21 0.01 0.02 -0.07 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 -- 1532.3878 1640.6094 1651.9993 Red. masses -- 7.0141 9.5786 9.8628 Frc consts -- 9.7043 15.1902 15.8588 IR Inten -- 73.3724 3.5661 2.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.08 -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 0.06 -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 -0.02 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 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 13 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 17 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.2792 2698.7282 2702.1293 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4877 17.2387 90.0469 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 -0.02 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 13 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 17 1 0.01 0.00 -0.02 0.39 0.15 0.42 0.38 0.14 0.42 18 1 0.01 -0.02 0.00 0.07 0.36 -0.07 -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 -- 2744.0355 2748.4196 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4764 53.1487 58.9324 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 17 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0136 2761.6557 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1049 249.3873 21.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 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 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 8 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 13 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 17 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 18 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 19 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -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 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 899.982562574.064352756.84526 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 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 0.03365 0.03142 Rotational constants (GHZ): 2.00531 0.70113 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55398 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.97 215.73 237.94 (Kelvin) 327.51 347.40 413.90 526.91 590.21 636.68 646.41 699.73 803.36 1019.01 1049.50 1066.60 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.42 1404.53 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.76 2360.47 2376.86 2488.04 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 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 1.792 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 0.188491D-43 -43.724708 -100.679861 Total V=0 0.613347D+17 16.787706 38.655122 Vib (Bot) 0.243387D-57 -57.613702 -132.660451 Vib (Bot) 1 0.279941D+01 0.447067 1.029409 Vib (Bot) 2 0.264953D+01 0.423168 0.974381 Vib (Bot) 3 0.209549D+01 0.321285 0.739787 Vib (Bot) 4 0.135238D+01 0.131098 0.301864 Vib (Bot) 5 0.122041D+01 0.086506 0.199188 Vib (Bot) 6 0.866144D+00 -0.062410 -0.143704 Vib (Bot) 7 0.811545D+00 -0.090688 -0.208816 Vib (Bot) 8 0.665598D+00 -0.176788 -0.407069 Vib (Bot) 9 0.498409D+00 -0.302414 -0.696334 Vib (Bot) 10 0.431220D+00 -0.365301 -0.841137 Vib (Bot) 11 0.389877D+00 -0.409073 -0.941925 Vib (Bot) 12 0.381922D+00 -0.418025 -0.962538 Vib (Bot) 13 0.342013D+00 -0.465958 -1.072908 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.791977D+03 2.898713 6.674533 Vib (V=0) 1 0.334371D+01 0.524229 1.207082 Vib (V=0) 2 0.319629D+01 0.504647 1.161992 Vib (V=0) 3 0.265432D+01 0.423953 0.976187 Vib (V=0) 4 0.194185D+01 0.288215 0.663640 Vib (V=0) 5 0.181887D+01 0.259801 0.598213 Vib (V=0) 6 0.150010D+01 0.176121 0.405534 Vib (V=0) 7 0.145321D+01 0.162328 0.373773 Vib (V=0) 8 0.133248D+01 0.124660 0.287041 Vib (V=0) 9 0.120598D+01 0.081341 0.187295 Vib (V=0) 10 0.116027D+01 0.064557 0.148649 Vib (V=0) 11 0.113404D+01 0.054627 0.125784 Vib (V=0) 12 0.112918D+01 0.052762 0.121490 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904647D+06 5.956479 13.715301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000002 -0.000000012 -0.000000002 2 6 0.000000013 -0.000000005 -0.000000013 3 6 -0.000000013 -0.000000020 0.000000025 4 6 0.000000081 -0.000000001 0.000000006 5 6 0.000000006 0.000000006 -0.000000025 6 6 0.000000008 0.000000009 0.000000011 7 1 -0.000000001 -0.000000001 0.000000005 8 1 -0.000000001 -0.000000002 0.000000002 9 1 -0.000000002 0.000000003 0.000000002 10 1 0.000000000 0.000000000 0.000000002 11 16 -0.000000083 0.000000039 0.000000028 12 6 -0.000000037 0.000000022 -0.000000025 13 6 0.000000050 -0.000000015 -0.000000006 14 8 0.000000001 -0.000000005 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,0.10897245,-0.04292536,0.14793334||0.,0.00000001,0.,-0.00000001,0.,0. 00000001,0.00000001,0.00000002,-0.00000002,-0.00000008,0.,0.,0.,0.,0.0 0000003,0.,0.,-0.00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.000000 08,-0.00000004,-0.00000003,0.00000004,-0.00000002,0.00000002,-0.000000 05,0.00000001,0.,0.,0.,0.00000001,0.,0.,-0.00000004,0.,0.,0.,0.,-0.000 00001,0.,-0.00000001,0.00000004,0.00000003,0.00000003,0.,0.|||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:55:15 2017. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_opt.chk" ---------------------------------------- WLT_exercise 3_cheletropic_frozen_TS_opt ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8526781976,-0.7248179883,0.4458025663 C,0,1.8013867863,-1.4136957387,-0.0601824531 C,0,0.6559207237,-0.7292254698,-0.6459686314 C,0,0.6561648314,0.7306156636,-0.6444251575 C,0,1.8018597874,1.4134624165,-0.057193422 C,0,2.8529204346,0.7231645605,0.4473334341 H,0,3.7193317077,-1.2332446806,0.8671079999 H,0,1.7834645489,-2.50343895,-0.0614963211 H,0,1.7843022248,2.5032119038,-0.0562030436 H,0,3.7197438488,1.2304092549,0.8697127363 S,0,-1.8107946555,0.0000322573,0.3704654674 C,0,-0.4849415981,1.4144453025,-0.9892752341 C,0,-0.4854147237,-1.4119423734,-0.9922632614 O,0,-3.1257650365,0.000834424,-0.1804606315 O,0,-1.4218776795,-0.0014816267,1.7402577454 H,0,-0.6011872832,2.4665712366,-0.7556430311 H,0,-1.1773448619,1.0944606721,-1.7621557369 H,0,-0.6020129312,-2.4645207721,-0.7608554224 H,0,-1.1777093215,-1.0900930922,-1.7644666032 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) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.3743 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(11,12) 2.368 calculate D2E/DX2 analytically ! ! R14 R(11,13) 2.368 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.4257 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4239 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.4793 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4793 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.084 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.084 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4121 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1427 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 121.3819 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.8138 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9775 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.8139 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 121.3819 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4121 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1427 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7817 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 73.2811 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.109 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 113.584 calculate D2E/DX2 analytically ! ! A22 A(12,11,19) 67.9882 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 107.109 calculate D2E/DX2 analytically ! ! A24 A(13,11,15) 113.584 calculate D2E/DX2 analytically ! ! A25 A(13,11,17) 67.9882 calculate D2E/DX2 analytically ! ! A26 A(14,11,15) 128.5825 calculate D2E/DX2 analytically ! ! A27 A(14,11,17) 84.4344 calculate D2E/DX2 analytically ! ! A28 A(14,11,19) 84.4344 calculate D2E/DX2 analytically ! ! A29 A(15,11,17) 139.3005 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 139.3005 calculate D2E/DX2 analytically ! ! A31 A(17,11,19) 52.2783 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 91.3526 calculate D2E/DX2 analytically ! ! A33 A(4,12,16) 121.1925 calculate D2E/DX2 analytically ! ! A34 A(4,12,17) 124.1539 calculate D2E/DX2 analytically ! ! A35 A(11,12,16) 113.3245 calculate D2E/DX2 analytically ! ! A36 A(16,12,17) 111.7793 calculate D2E/DX2 analytically ! ! A37 A(3,13,11) 91.3526 calculate D2E/DX2 analytically ! ! A38 A(3,13,18) 121.1925 calculate D2E/DX2 analytically ! ! A39 A(3,13,19) 124.1539 calculate D2E/DX2 analytically ! ! A40 A(11,13,18) 113.3244 calculate D2E/DX2 analytically ! ! A41 A(18,13,19) 111.7793 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5355 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8017 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.173 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7194 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7194 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -171.0182 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5309 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) 9.9648 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -169.7355 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 169.7355 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) 123.9294 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,18) 5.4218 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,19) -153.7866 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) -45.4484 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,18) -163.9559 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,19) 36.8357 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5309 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) 171.0182 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,9) -9.9648 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,11) 45.4483 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) 163.956 calculate D2E/DX2 analytically ! ! D29 D(3,4,12,17) -36.8355 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,11) -123.9294 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,16) -5.4218 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,17) 153.7867 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.8018 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5355 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.173 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,4) -50.4049 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,16) -175.4586 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,4) -153.6395 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,16) 81.3067 calculate D2E/DX2 analytically ! ! D41 D(15,11,12,4) 58.5422 calculate D2E/DX2 analytically ! ! D42 D(15,11,12,16) -66.5115 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,4) -77.1658 calculate D2E/DX2 analytically ! ! D44 D(19,11,12,16) 157.7804 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,3) 50.4049 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,18) 175.4586 calculate D2E/DX2 analytically ! ! D47 D(14,11,13,3) 153.6395 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,18) -81.3068 calculate D2E/DX2 analytically ! ! D49 D(15,11,13,3) -58.5422 calculate D2E/DX2 analytically ! ! D50 D(15,11,13,18) 66.5115 calculate D2E/DX2 analytically ! ! D51 D(17,11,13,3) 77.1658 calculate D2E/DX2 analytically ! ! D52 D(17,11,13,18) -157.7804 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 2.852678 -0.724818 0.445803 2 6 0 1.801387 -1.413696 -0.060182 3 6 0 0.655921 -0.729225 -0.645969 4 6 0 0.656165 0.730616 -0.644425 5 6 0 1.801860 1.413462 -0.057193 6 6 0 2.852920 0.723165 0.447333 7 1 0 3.719332 -1.233245 0.867108 8 1 0 1.783465 -2.503439 -0.061496 9 1 0 1.784302 2.503212 -0.056203 10 1 0 3.719744 1.230409 0.869713 11 16 0 -1.810795 0.000032 0.370465 12 6 0 -0.484942 1.414445 -0.989275 13 6 0 -0.485415 -1.411942 -0.992263 14 8 0 -3.125765 0.000834 -0.180461 15 8 0 -1.421878 -0.001482 1.740258 16 1 0 -0.601187 2.466571 -0.755643 17 1 0 -1.177345 1.094461 -1.762156 18 1 0 -0.602013 -2.464521 -0.760855 19 1 0 -1.177709 -1.090093 -1.764467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457305 0.000000 4 C 2.851588 2.500189 1.459842 0.000000 5 C 2.435050 2.827160 2.500189 1.457305 0.000000 6 C 1.447983 2.435050 2.851588 2.453106 1.354912 7 H 1.089534 2.137976 3.453683 3.940111 3.396482 8 H 2.136367 1.089891 2.181925 3.474150 3.916947 9 H 3.437094 3.916947 3.474150 2.181925 1.089891 10 H 2.180462 3.396482 3.940110 3.453683 2.137976 11 S 4.720070 3.902812 2.765798 2.765799 3.902813 12 C 4.216112 3.753517 2.452499 1.374288 2.469461 13 C 3.699059 2.469461 1.374289 2.452499 3.753517 14 O 6.054796 5.127591 3.879540 3.879541 5.127592 15 O 4.524451 3.952894 3.246680 3.246681 3.952895 16 H 4.853620 4.616546 3.435908 2.146356 2.715052 17 H 4.942261 4.249753 2.816481 2.177949 3.447364 18 H 4.051849 2.715052 2.146356 3.435908 4.616546 19 H 4.611154 3.447364 2.177949 2.816481 4.249753 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494651 0.000000 9 H 2.136367 4.307894 5.006654 0.000000 10 H 1.089534 2.463655 4.307894 2.494650 0.000000 11 S 4.720071 5.687699 4.401438 4.401440 5.687700 12 C 3.699059 5.303992 4.621283 2.684307 4.600987 13 C 4.216112 4.600988 2.684307 4.621283 5.303992 14 O 6.054797 7.033897 5.512356 5.512358 7.033897 15 O 4.524452 5.358327 4.447508 4.447511 5.358328 16 H 4.051849 5.915137 5.556024 2.486186 4.779155 17 H 4.611154 6.025669 4.960193 3.696783 5.561177 18 H 4.853620 4.779155 2.486186 5.556024 5.915137 19 H 4.942261 5.561177 3.696783 4.960193 6.025668 11 12 13 14 15 11 S 0.000000 12 C 2.367983 0.000000 13 C 2.367981 2.826389 0.000000 14 O 1.425716 3.102648 3.102646 0.000000 15 O 1.423935 3.214506 3.214504 2.567566 0.000000 16 H 2.969021 1.084005 3.887449 3.575498 3.604766 17 H 2.479336 1.085890 2.711744 2.737539 3.678014 18 H 2.969017 3.887449 1.084005 3.575494 3.604762 19 H 2.479336 2.711745 1.085890 2.737539 3.678014 16 17 18 19 16 H 0.000000 17 H 1.796584 0.000000 18 H 4.931095 3.741652 0.000000 19 H 3.741653 2.184555 1.796584 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 2.852831 -0.723993 0.446441 2 6 0 1.801642 -1.413580 -0.058789 3 6 0 0.656047 -0.729920 -0.645269 4 6 0 0.656047 0.729922 -0.645267 5 6 0 1.801643 1.413580 -0.058786 6 6 0 2.852832 0.723990 0.446443 7 1 0 3.719580 -1.231830 0.868261 8 1 0 1.783901 -2.503327 -0.058952 9 1 0 1.783904 2.503327 -0.058946 10 1 0 3.719581 1.231825 0.868264 11 16 0 -1.810765 0.000000 0.370457 12 6 0 -0.485182 1.413197 -0.990810 13 6 0 -0.485183 -1.413192 -0.990814 14 8 0 -3.125749 0.000001 -0.180437 15 8 0 -1.421813 -0.000003 1.740240 16 1 0 -0.601597 2.465550 -0.758287 17 1 0 -1.177551 1.092281 -1.763335 18 1 0 -0.601600 -2.465545 -0.758291 19 1 0 -1.177551 -1.092274 -1.763339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053069 0.7011251 0.6546400 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 337.7123261852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173776012E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-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=5.98D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659564 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412640 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.412640 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.672884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643918 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051203 4 C 0.051203 5 C -0.172169 6 C -0.125513 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 S 1.340436 12 C -0.412640 13 C -0.412640 14 O -0.672884 15 O -0.643918 16 H 0.165885 17 H 0.175703 18 H 0.165885 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051203 4 C 0.051203 5 C -0.016683 6 C 0.024714 11 S 1.340436 12 C -0.071051 13 C -0.071052 14 O -0.672884 15 O -0.643918 APT charges: 1 1 C -0.161560 2 C -0.166452 3 C -0.082014 4 C -0.082014 5 C -0.166452 6 C -0.161560 7 H 0.190464 8 H 0.179004 9 H 0.179004 10 H 0.190464 11 S 1.671584 12 C -0.264624 13 C -0.264624 14 O -0.955880 15 O -0.792396 16 H 0.220277 17 H 0.123254 18 H 0.220277 19 H 0.123255 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028904 2 C 0.012552 3 C -0.082014 4 C -0.082014 5 C 0.012552 6 C 0.028904 11 S 1.671584 12 C 0.078907 13 C 0.078907 14 O -0.955880 15 O -0.792396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7679 N-N= 3.377123261852D+02 E-N=-6.035235367738D+02 KE=-3.434126418997D+01 Exact polarizability: 160.787 0.000 107.372 19.753 0.000 61.762 Approx polarizability: 131.072 0.000 83.336 27.277 0.000 56.606 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 --- -486.7258 -1.4744 -1.2978 -0.2056 -0.0181 0.8272 Low frequencies --- 1.5421 73.6364 77.7551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2126462 77.6503147 29.4630618 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 -- -486.7258 73.6364 77.7551 Red. masses -- 5.9712 7.6308 6.2040 Frc consts -- 0.8335 0.0244 0.0221 IR Inten -- 10.2175 3.4692 1.5951 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 -0.07 0.04 0.13 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 -0.01 -0.20 0.05 0.39 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 11 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 12 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 13 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 14 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 15 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 16 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 17 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 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 -- 97.9758 149.9379 165.3755 Red. masses -- 6.5296 10.1519 4.0960 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4858 4.9923 16.4834 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 2 6 0.15 -0.01 -0.08 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 0.08 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 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 9 1 -0.28 -0.01 0.16 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 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 12 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 13 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 14 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 15 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 16 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 17 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 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 -- 227.6314 241.4539 287.6738 Red. masses -- 5.2895 13.2221 3.8462 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2488 83.8472 24.9287 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 -0.01 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 0.37 -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 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 12 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 13 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 14 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 15 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 16 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 17 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 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 -- 366.2198 410.2164 442.5119 Red. masses -- 3.6331 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4921 0.5063 0.9946 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 0.08 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 0.10 -0.49 11 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 13 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 14 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 17 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 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 -- 449.2749 486.3406 558.3652 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1068 0.3611 1.1513 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 -0.02 -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 -0.06 -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 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 11 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 13 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 14 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 15 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 17 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 18 1 0.05 -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 -- 708.2477 729.4382 741.3267 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3454 0.0047 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 -0.01 11 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 12 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 13 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 17 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 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 -- 813.0155 820.6285 859.5282 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9826 2.3846 6.3433 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 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 13 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 16 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 17 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 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 -- 894.3093 944.5304 955.8832 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1305 5.6570 7.1871 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 -0.03 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 0.05 -0.08 0.11 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 13 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 14 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 17 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 18 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 19 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6640 976.2017 985.6468 Red. masses -- 1.6689 2.9037 1.6946 Frc consts -- 0.8999 1.6304 0.9700 IR Inten -- 21.3479 194.9031 0.0188 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 0.00 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 0.30 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 0.19 -0.03 -0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 11 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 12 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 13 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 14 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 15 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 16 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 17 1 0.03 0.21 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 18 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 19 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1330 1049.1255 1103.5134 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3768 2.1921 3.3101 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 -0.03 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 -0.01 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 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 13 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 14 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.25 0.15 -0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 17 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 18 1 0.25 -0.15 -0.35 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 -- 1165.0152 1193.3601 1223.1895 Red. masses -- 1.3488 1.0583 17.7480 Frc consts -- 1.0786 0.8880 15.6454 IR Inten -- 11.2416 1.5608 220.8434 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 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 12 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 13 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 16 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 17 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 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 -- 1268.8136 1304.7030 1314.1171 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4130 56.0358 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 0.02 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 -0.05 0.03 -0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 13 6 0.00 0.03 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 17 1 0.05 -0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 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 -- 1354.7705 1381.9420 1449.3227 Red. masses -- 2.0054 1.9509 6.6478 Frc consts -- 2.1686 2.1952 8.2273 IR Inten -- 0.1101 1.9068 28.9052 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 13 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 -0.26 -0.03 -0.10 17 1 -0.10 0.31 0.02 0.01 -0.21 0.01 0.02 -0.07 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 -- 1532.3878 1640.6094 1651.9993 Red. masses -- 7.0141 9.5786 9.8628 Frc consts -- 9.7043 15.1902 15.8588 IR Inten -- 73.3724 3.5661 2.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.08 -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 0.06 -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 -0.02 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 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 13 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 17 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.2792 2698.7282 2702.1293 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4877 17.2387 90.0469 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 -0.02 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 13 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 17 1 0.01 0.00 -0.02 0.39 0.15 0.42 0.38 0.14 0.42 18 1 0.01 -0.02 0.00 0.07 0.36 -0.07 -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 -- 2744.0355 2748.4196 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4764 53.1487 58.9324 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 17 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0136 2761.6557 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1049 249.3873 21.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 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 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 8 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 13 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 17 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 18 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 19 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -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 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 899.982562574.064352756.84526 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 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 0.03365 0.03142 Rotational constants (GHZ): 2.00531 0.70113 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55398 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.97 215.73 237.94 (Kelvin) 327.51 347.40 413.90 526.91 590.21 636.68 646.41 699.73 803.36 1019.01 1049.50 1066.60 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.42 1404.53 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.76 2360.47 2376.86 2488.04 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 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 1.792 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 0.188492D-43 -43.724708 -100.679861 Total V=0 0.613347D+17 16.787706 38.655122 Vib (Bot) 0.243388D-57 -57.613702 -132.660451 Vib (Bot) 1 0.279941D+01 0.447067 1.029409 Vib (Bot) 2 0.264953D+01 0.423168 0.974381 Vib (Bot) 3 0.209549D+01 0.321285 0.739787 Vib (Bot) 4 0.135238D+01 0.131098 0.301864 Vib (Bot) 5 0.122041D+01 0.086506 0.199188 Vib (Bot) 6 0.866144D+00 -0.062410 -0.143704 Vib (Bot) 7 0.811545D+00 -0.090688 -0.208816 Vib (Bot) 8 0.665598D+00 -0.176788 -0.407069 Vib (Bot) 9 0.498409D+00 -0.302414 -0.696334 Vib (Bot) 10 0.431220D+00 -0.365301 -0.841137 Vib (Bot) 11 0.389877D+00 -0.409073 -0.941925 Vib (Bot) 12 0.381922D+00 -0.418025 -0.962538 Vib (Bot) 13 0.342013D+00 -0.465958 -1.072908 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.791977D+03 2.898713 6.674533 Vib (V=0) 1 0.334371D+01 0.524229 1.207082 Vib (V=0) 2 0.319629D+01 0.504647 1.161992 Vib (V=0) 3 0.265432D+01 0.423953 0.976187 Vib (V=0) 4 0.194185D+01 0.288215 0.663640 Vib (V=0) 5 0.181887D+01 0.259801 0.598213 Vib (V=0) 6 0.150010D+01 0.176121 0.405534 Vib (V=0) 7 0.145321D+01 0.162328 0.373773 Vib (V=0) 8 0.133248D+01 0.124660 0.287041 Vib (V=0) 9 0.120598D+01 0.081341 0.187295 Vib (V=0) 10 0.116027D+01 0.064557 0.148649 Vib (V=0) 11 0.113404D+01 0.054627 0.125784 Vib (V=0) 12 0.112918D+01 0.052762 0.121490 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904647D+06 5.956479 13.715301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 -0.000000011 -0.000000002 2 6 0.000000013 -0.000000005 -0.000000013 3 6 -0.000000013 -0.000000020 0.000000025 4 6 0.000000081 -0.000000001 0.000000007 5 6 0.000000004 0.000000006 -0.000000025 6 6 0.000000009 0.000000008 0.000000011 7 1 -0.000000001 -0.000000001 0.000000004 8 1 -0.000000001 -0.000000002 0.000000002 9 1 -0.000000002 0.000000003 0.000000002 10 1 0.000000000 0.000000000 0.000000002 11 16 -0.000000082 0.000000038 0.000000029 12 6 -0.000000037 0.000000022 -0.000000025 13 6 0.000000050 -0.000000015 -0.000000006 14 8 0.000000000 -0.000000004 -0.000000011 15 8 0.000000005 -0.000000005 0.000000038 16 1 -0.000000003 0.000000009 -0.000000003 17 1 -0.000000004 0.000000013 -0.000000007 18 1 0.000000011 -0.000000035 -0.000000032 19 1 -0.000000029 -0.000000003 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000082 RMS 0.000000022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000076 RMS 0.000000015 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 --- -0.04103 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R13 D22 D29 D19 1 -0.52913 -0.52913 0.29143 -0.29143 0.24289 D32 R17 R18 A19 R7 1 -0.24289 -0.11450 -0.11450 0.10810 0.09884 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R14 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R15 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R16 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R17 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 R18 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R22 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A20 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A21 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A22 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A23 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A24 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A25 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A26 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 A27 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A28 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A29 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A30 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A31 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 A32 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A33 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A34 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A35 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A38 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A39 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A40 1.97788 0.00000 0.00000 0.00000 0.00000 1.97789 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D11 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D15 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D18 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D19 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D20 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D21 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D22 0.64290 0.00000 0.00000 0.00000 0.00000 0.64290 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D26 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D27 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D28 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D29 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D30 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D31 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D32 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D39 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68151 D40 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D41 1.02175 0.00000 0.00000 0.00000 0.00000 1.02176 D42 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D43 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D44 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D45 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D46 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D47 2.68152 0.00000 0.00000 0.00000 0.00000 2.68151 D48 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D49 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02176 D50 1.16084 0.00000 0.00000 0.00000 0.00000 1.16084 D51 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.353348D-13 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) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3743 -DE/DX = 0.0 ! ! 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(11,12) 2.368 -DE/DX = 0.0 ! ! R14 R(11,13) 2.368 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4257 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4239 -DE/DX = 0.0 ! ! R17 R(11,17) 2.4793 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4793 -DE/DX = 0.0 ! ! R19 R(12,16) 1.084 -DE/DX = 0.0 ! ! R20 R(12,17) 1.0859 -DE/DX = 0.0 ! ! R21 R(13,18) 1.084 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4121 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.3819 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9775 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.8139 -DE/DX = 0.0 ! ! A12 A(5,4,12) 121.3819 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4121 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(12,11,13) 73.2811 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.109 -DE/DX = 0.0 ! ! A21 A(12,11,15) 113.584 -DE/DX = 0.0 ! ! A22 A(12,11,19) 67.9882 -DE/DX = 0.0 ! ! A23 A(13,11,14) 107.109 -DE/DX = 0.0 ! ! A24 A(13,11,15) 113.584 -DE/DX = 0.0 ! ! A25 A(13,11,17) 67.9882 -DE/DX = 0.0 ! ! A26 A(14,11,15) 128.5825 -DE/DX = 0.0 ! ! A27 A(14,11,17) 84.4344 -DE/DX = 0.0 ! ! A28 A(14,11,19) 84.4344 -DE/DX = 0.0 ! ! A29 A(15,11,17) 139.3005 -DE/DX = 0.0 ! ! A30 A(15,11,19) 139.3005 -DE/DX = 0.0 ! ! A31 A(17,11,19) 52.2783 -DE/DX = 0.0 ! ! A32 A(4,12,11) 91.3526 -DE/DX = 0.0 ! ! A33 A(4,12,16) 121.1925 -DE/DX = 0.0 ! ! A34 A(4,12,17) 124.1539 -DE/DX = 0.0 ! ! A35 A(11,12,16) 113.3245 -DE/DX = 0.0 ! ! A36 A(16,12,17) 111.7793 -DE/DX = 0.0 ! ! A37 A(3,13,11) 91.3526 -DE/DX = 0.0 ! ! A38 A(3,13,18) 121.1925 -DE/DX = 0.0 ! ! A39 A(3,13,19) 124.1539 -DE/DX = 0.0 ! ! A40 A(11,13,18) 113.3244 -DE/DX = 0.0 ! ! A41 A(18,13,19) 111.7793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5355 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8017 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7194 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -171.0182 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5309 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 9.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -169.7355 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 169.7355 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) 123.9294 -DE/DX = 0.0 ! ! D18 D(2,3,13,18) 5.4218 -DE/DX = 0.0 ! ! D19 D(2,3,13,19) -153.7866 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) -45.4484 -DE/DX = 0.0 ! ! D21 D(4,3,13,18) -163.9559 -DE/DX = 0.0 ! ! D22 D(4,3,13,19) 36.8357 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5309 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 171.0182 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) -9.9648 -DE/DX = 0.0 ! ! D27 D(3,4,12,11) 45.4483 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 163.956 -DE/DX = 0.0 ! ! D29 D(3,4,12,17) -36.8355 -DE/DX = 0.0 ! ! D30 D(5,4,12,11) -123.9294 -DE/DX = 0.0 ! ! D31 D(5,4,12,16) -5.4218 -DE/DX = 0.0 ! ! D32 D(5,4,12,17) 153.7867 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5355 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.173 -DE/DX = 0.0 ! ! D37 D(13,11,12,4) -50.4049 -DE/DX = 0.0 ! ! D38 D(13,11,12,16) -175.4586 -DE/DX = 0.0 ! ! D39 D(14,11,12,4) -153.6395 -DE/DX = 0.0 ! ! D40 D(14,11,12,16) 81.3067 -DE/DX = 0.0 ! ! D41 D(15,11,12,4) 58.5422 -DE/DX = 0.0 ! ! D42 D(15,11,12,16) -66.5115 -DE/DX = 0.0 ! ! D43 D(19,11,12,4) -77.1658 -DE/DX = 0.0 ! ! D44 D(19,11,12,16) 157.7804 -DE/DX = 0.0 ! ! D45 D(12,11,13,3) 50.4049 -DE/DX = 0.0 ! ! D46 D(12,11,13,18) 175.4586 -DE/DX = 0.0 ! ! D47 D(14,11,13,3) 153.6395 -DE/DX = 0.0 ! ! D48 D(14,11,13,18) -81.3068 -DE/DX = 0.0 ! ! D49 D(15,11,13,3) -58.5422 -DE/DX = 0.0 ! ! D50 D(15,11,13,18) 66.5115 -DE/DX = 0.0 ! ! D51 D(17,11,13,3) 77.1658 -DE/DX = 0.0 ! ! D52 D(17,11,13,18) -157.7804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C8H8O2S1|WLT113|15-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||W LT_exercise 3_cheletropic_frozen_TS_opt||0,1|C,2.8526781976,-0.7248179 883,0.4458025663|C,1.8013867863,-1.4136957387,-0.0601824531|C,0.655920 7237,-0.7292254698,-0.6459686314|C,0.6561648314,0.7306156636,-0.644425 1575|C,1.8018597874,1.4134624165,-0.057193422|C,2.8529204346,0.7231645 605,0.4473334341|H,3.7193317077,-1.2332446806,0.8671079999|H,1.7834645 489,-2.50343895,-0.0614963211|H,1.7843022248,2.5032119038,-0.056203043 6|H,3.7197438488,1.2304092549,0.8697127363|S,-1.8107946555,0.000032257 3,0.3704654674|C,-0.4849415981,1.4144453025,-0.9892752341|C,-0.4854147 237,-1.4119423734,-0.9922632614|O,-3.1257650365,0.000834424,-0.1804606 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:55:20 2017.