Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2768. 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 09-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise3\Endo\Prod2_Opt_Actual_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.75163 0.22988 0.79491 C -1.86886 1.21379 0.49727 C -0.7274 0.97786 -0.37561 C -0.51952 -0.36865 -0.89069 C -1.49609 -1.39042 -0.52239 C -2.55778 -1.10423 0.2688 H -3.61486 0.40651 1.43219 H -1.99097 2.22247 0.89294 H -1.33512 -2.39367 -0.9148 H -3.29058 -1.86563 0.53579 C 0.62154 -0.71104 -1.5742 H 1.22216 0.00383 -2.11917 H 0.81902 -1.73153 -1.86997 S 2.06608 -0.28815 0.30797 C 0.21328 1.96117 -0.57697 H 0.91315 1.95913 -1.40697 H 0.18746 2.8984 -0.03259 O 1.75973 1.13291 0.38351 O 1.80916 -1.35034 1.22005 Add virtual bond connecting atoms O18 and C15 Dist= 3.78D+00. Add virtual bond connecting atoms O18 and H16 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4471 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4562 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4566 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3756 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3735 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0811 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(14,18) 1.4557 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4234 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.0 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.146 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1523 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8684 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9782 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6489 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2701 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0767 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2691 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.5278 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.7601 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5231 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.668 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4354 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5672 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0448 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3877 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8026 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7022 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4944 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.2009 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.5617 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.6391 calculate D2E/DX2 analytically ! ! A22 A(18,14,19) 131.0899 calculate D2E/DX2 analytically ! ! A23 A(3,15,16) 123.4614 calculate D2E/DX2 analytically ! ! A24 A(3,15,17) 121.8805 calculate D2E/DX2 analytically ! ! A25 A(3,15,18) 99.348 calculate D2E/DX2 analytically ! ! A26 A(16,15,17) 113.6308 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 97.7748 calculate D2E/DX2 analytically ! ! A28 A(14,18,15) 122.8261 calculate D2E/DX2 analytically ! ! A29 A(14,18,16) 114.5562 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4826 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.293 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9056 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3187 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1412 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8341 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4854 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2075 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.3259 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.746 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.4187 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 5.9986 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5581 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.4514 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 173.9598 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,11) 0.9503 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -162.0884 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 5.5742 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,18) 110.8724 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 25.6817 calculate D2E/DX2 analytically ! ! D21 D(4,3,15,17) -166.6558 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,18) -61.3575 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0302 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.7818 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.0697 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -7.1183 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -25.7946 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 173.8371 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,12) 161.3966 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 1.0283 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8602 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.4587 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.336 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3452 calculate D2E/DX2 analytically ! ! D35 D(19,14,18,15) -101.0051 calculate D2E/DX2 analytically ! ! D36 D(19,14,18,16) -134.1604 calculate D2E/DX2 analytically ! ! D37 D(3,15,18,14) 40.0878 calculate D2E/DX2 analytically ! ! D38 D(17,15,18,14) 164.3305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751627 0.229882 0.794906 2 6 0 -1.868862 1.213793 0.497265 3 6 0 -0.727395 0.977862 -0.375613 4 6 0 -0.519518 -0.368647 -0.890686 5 6 0 -1.496094 -1.390415 -0.522393 6 6 0 -2.557775 -1.104230 0.268795 7 1 0 -3.614863 0.406511 1.432188 8 1 0 -1.990971 2.222474 0.892941 9 1 0 -1.335123 -2.393667 -0.914799 10 1 0 -3.290582 -1.865631 0.535794 11 6 0 0.621539 -0.711035 -1.574198 12 1 0 1.222158 0.003831 -2.119171 13 1 0 0.819022 -1.731531 -1.869967 14 16 0 2.066084 -0.288150 0.307970 15 6 0 0.213282 1.961165 -0.576971 16 1 0 0.913146 1.959126 -1.406970 17 1 0 0.187460 2.898404 -0.032588 18 8 0 1.759725 1.132914 0.383506 19 8 0 1.809164 -1.350335 1.220046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354971 0.000000 3 C 2.455016 1.456203 0.000000 4 C 2.860379 2.500251 1.456571 0.000000 5 C 2.436596 2.821446 2.494229 1.460599 0.000000 6 C 1.447144 2.428998 2.846166 2.457635 1.354639 7 H 1.087429 2.138762 3.454281 3.946869 3.396839 8 H 2.135095 1.090370 2.180576 3.472810 3.911654 9 H 3.436944 3.910572 3.468034 2.183231 1.089224 10 H 2.179171 3.391994 3.935231 3.457543 2.136768 11 C 4.228029 3.768026 2.471559 1.373473 2.460126 12 H 4.932941 4.226600 2.790965 2.163643 3.447103 13 H 4.868082 4.637180 3.459091 2.146656 2.700385 14 S 4.869887 4.216096 3.142228 2.851069 3.820157 15 C 3.697306 2.459242 1.375610 2.462405 3.762716 16 H 4.611844 3.452709 2.172084 2.781655 4.219756 17 H 4.055119 2.710557 2.154787 3.451054 4.633382 18 O 4.619201 3.631271 2.605008 3.012175 4.217606 19 O 4.845477 4.541480 3.794833 3.292668 3.736634 6 7 8 9 10 6 C 0.000000 7 H 2.180196 0.000000 8 H 3.431878 2.495102 0.000000 9 H 2.135046 4.306572 5.000682 0.000000 10 H 1.089966 2.464003 4.304549 2.491357 0.000000 11 C 3.695844 5.313602 4.638691 2.663566 4.592369 12 H 4.606308 6.014239 4.931470 3.706507 5.559546 13 H 4.046056 5.927460 5.582462 2.447675 4.763876 14 S 4.695486 5.832631 4.806778 4.182891 5.588758 15 C 4.217905 4.594384 2.662265 4.634247 5.306569 16 H 4.923376 5.565456 3.713871 4.923795 6.006199 17 H 4.862944 4.776270 2.461513 5.576968 5.925864 18 O 4.864029 5.523911 3.938830 4.868311 5.875378 19 O 4.476115 5.705399 5.226183 3.941148 5.171184 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.080690 1.798917 0.000000 14 S 2.410000 2.586209 2.895155 0.000000 15 C 2.881282 2.688376 3.959137 3.045556 0.000000 16 H 2.691238 2.103782 3.720776 3.052955 1.085685 17 H 3.948802 3.715236 5.021069 3.714746 1.084176 18 O 2.920312 2.797713 3.764055 1.455673 2.000000 19 O 3.102734 3.650851 3.267089 1.423421 4.091716 16 17 18 19 16 H 0.000000 17 H 1.815982 0.000000 18 O 2.145956 2.400439 0.000000 19 O 4.319328 4.717075 2.620834 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 2.751627 0.229882 -0.794906 2 6 0 1.868862 1.213793 -0.497265 3 6 0 0.727395 0.977862 0.375613 4 6 0 0.519518 -0.368647 0.890686 5 6 0 1.496094 -1.390415 0.522393 6 6 0 2.557775 -1.104230 -0.268795 7 1 0 3.614863 0.406511 -1.432188 8 1 0 1.990971 2.222474 -0.892941 9 1 0 1.335123 -2.393667 0.914799 10 1 0 3.290582 -1.865631 -0.535794 11 6 0 -0.621539 -0.711035 1.574198 12 1 0 -1.222158 0.003831 2.119171 13 1 0 -0.819022 -1.731531 1.869967 14 16 0 -2.066084 -0.288150 -0.307970 15 6 0 -0.213282 1.961165 0.576971 16 1 0 -0.913146 1.959126 1.406970 17 1 0 -0.187460 2.898404 0.032588 18 8 0 -1.759725 1.132914 -0.383506 19 8 0 -1.809164 -1.350335 -1.220046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6517729 0.8065088 0.6941717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1337685753 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) = -0.493048874313E-02 A.U. after 22 cycles NFock= 21 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=5.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.11D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.83D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.33D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.12D-07 Max=4.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.37D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.93D-08 Max=3.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.74D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16953 -1.09762 -1.08464 -1.01325 -0.98666 Alpha occ. eigenvalues -- -0.90037 -0.84411 -0.77121 -0.75021 -0.71337 Alpha occ. eigenvalues -- -0.63098 -0.60876 -0.58877 -0.56835 -0.54603 Alpha occ. eigenvalues -- -0.53584 -0.52448 -0.51735 -0.50964 -0.49425 Alpha occ. eigenvalues -- -0.47801 -0.45339 -0.44441 -0.43173 -0.42745 Alpha occ. eigenvalues -- -0.39677 -0.37461 -0.34317 -0.30775 Alpha virt. eigenvalues -- -0.03001 -0.01429 0.01924 0.03337 0.04590 Alpha virt. eigenvalues -- 0.09483 0.10292 0.14438 0.14619 0.16297 Alpha virt. eigenvalues -- 0.17259 0.18452 0.18915 0.19580 0.20849 Alpha virt. eigenvalues -- 0.21016 0.21241 0.21617 0.21727 0.22572 Alpha virt. eigenvalues -- 0.22810 0.22953 0.23691 0.27965 0.28945 Alpha virt. eigenvalues -- 0.29489 0.30122 0.33115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070847 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170652 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.803244 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245661 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057998 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.847081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839526 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858835 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.535650 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830276 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828339 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.820775 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.072861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853327 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854165 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.629558 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.605922 Mulliken charges: 1 1 C -0.216420 2 C -0.070847 3 C -0.170652 4 C 0.196756 5 C -0.245661 6 C -0.057998 7 H 0.152919 8 H 0.141136 9 H 0.160474 10 H 0.141165 11 C -0.535650 12 H 0.169724 13 H 0.171661 14 S 1.179225 15 C -0.072861 16 H 0.146673 17 H 0.145835 18 O -0.629558 19 O -0.605922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063501 2 C 0.070289 3 C -0.170652 4 C 0.196756 5 C -0.085187 6 C 0.083167 11 C -0.194265 14 S 1.179225 15 C 0.219647 18 O -0.629558 19 O -0.605922 APT charges: 1 1 C -0.216420 2 C -0.070847 3 C -0.170652 4 C 0.196756 5 C -0.245661 6 C -0.057998 7 H 0.152919 8 H 0.141136 9 H 0.160474 10 H 0.141165 11 C -0.535650 12 H 0.169724 13 H 0.171661 14 S 1.179225 15 C -0.072861 16 H 0.146673 17 H 0.145835 18 O -0.629558 19 O -0.605922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063501 2 C 0.070289 3 C -0.170652 4 C 0.196756 5 C -0.085187 6 C 0.083167 11 C -0.194265 14 S 1.179225 15 C 0.219647 18 O -0.629558 19 O -0.605922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0348 Y= 1.5008 Z= 2.2416 Tot= 2.6978 N-N= 3.411337685753D+02 E-N=-6.108518010697D+02 KE=-3.440013801315D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.028 -4.469 122.455 -18.361 2.181 54.309 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012044 0.000000870 -0.000010291 2 6 0.000008646 0.000105516 0.000038182 3 6 -0.000042421 -0.000059730 -0.000016926 4 6 0.000043233 -0.000044675 -0.000021685 5 6 0.000021087 0.000004037 -0.000002548 6 6 0.000005198 -0.000020603 0.000006866 7 1 -0.000000672 0.000001592 0.000016326 8 1 -0.000015014 -0.000036660 -0.000002017 9 1 -0.000023019 -0.000009705 0.000003068 10 1 -0.000010539 -0.000006719 -0.000012911 11 6 0.003394670 0.001021622 0.004459417 12 1 0.000014425 -0.000014246 0.000000404 13 1 0.000021655 0.000003323 0.000012046 14 16 -0.003397903 -0.001129163 -0.004357488 15 6 0.000011647 0.000101373 0.000046121 16 1 0.000004562 -0.000013859 0.000001444 17 1 -0.000001558 0.000008055 -0.000019282 18 8 -0.000027256 0.000025922 -0.000057779 19 8 0.000005302 0.000063051 -0.000082947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004459417 RMS 0.001062262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012747557 RMS 0.002817946 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07642 0.00681 0.00829 0.00896 0.01108 Eigenvalues --- 0.01648 0.01665 0.01980 0.02258 0.02309 Eigenvalues --- 0.02459 0.02682 0.02891 0.03040 0.03304 Eigenvalues --- 0.03694 0.06360 0.07512 0.07867 0.08551 Eigenvalues --- 0.09418 0.10296 0.10792 0.10943 0.11159 Eigenvalues --- 0.11253 0.13726 0.14832 0.14975 0.16487 Eigenvalues --- 0.19022 0.20482 0.24334 0.26262 0.26355 Eigenvalues --- 0.26800 0.27167 0.27481 0.27942 0.28064 Eigenvalues --- 0.29435 0.40471 0.41317 0.42926 0.45897 Eigenvalues --- 0.48741 0.56792 0.63876 0.66694 0.70485 Eigenvalues --- 0.79983 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D17 D29 1 -0.65293 -0.29350 0.28242 0.23757 -0.22394 R15 R20 R9 A22 R7 1 0.20207 -0.16497 0.16029 -0.13905 0.13452 RFO step: Lambda0=1.463633549D-03 Lambda=-2.50788899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04265810 RMS(Int)= 0.00086124 Iteration 2 RMS(Cart)= 0.00133875 RMS(Int)= 0.00027906 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00027906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56052 0.00030 0.00000 -0.00298 -0.00298 2.55754 R2 2.73471 0.00064 0.00000 0.00308 0.00308 2.73778 R3 2.05494 0.00001 0.00000 0.00081 0.00081 2.05575 R4 2.75182 -0.00030 0.00000 0.00741 0.00741 2.75923 R5 2.06050 -0.00003 0.00000 0.00002 0.00002 2.06053 R6 2.75252 -0.00257 0.00000 0.00752 0.00752 2.76004 R7 2.59953 -0.00235 0.00000 -0.01516 -0.01516 2.58437 R8 2.76013 -0.00023 0.00000 0.00024 0.00024 2.76037 R9 2.59549 0.00037 0.00000 0.00158 0.00158 2.59707 R10 2.55990 0.00035 0.00000 -0.00136 -0.00136 2.55853 R11 2.05833 0.00000 0.00000 0.00076 0.00076 2.05910 R12 2.05974 0.00001 0.00000 0.00028 0.00028 2.06002 R13 2.04298 0.00000 0.00000 0.00510 0.00510 2.04808 R14 2.04221 0.00000 0.00000 0.00364 0.00364 2.04585 R15 2.75082 0.00056 0.00000 -0.00861 -0.00861 2.74221 R16 2.68988 -0.00010 0.00000 0.00489 0.00489 2.69477 R17 2.05165 -0.00016 0.00000 -0.00300 -0.00277 2.04888 R18 2.04879 0.00000 0.00000 -0.00232 -0.00232 2.04648 R19 3.77945 -0.00356 0.00000 0.19560 0.19559 3.97504 R20 4.05527 -0.00068 0.00000 0.02616 0.02606 4.08132 A1 2.09705 0.00001 0.00000 0.00128 0.00128 2.09833 A2 2.12700 -0.00001 0.00000 0.00042 0.00042 2.12742 A3 2.05911 0.00000 0.00000 -0.00170 -0.00170 2.05741 A4 2.12317 -0.00099 0.00000 0.00082 0.00082 2.12400 A5 2.11656 0.00047 0.00000 0.00152 0.00151 2.11808 A6 2.04337 0.00051 0.00000 -0.00232 -0.00232 2.04105 A7 2.06419 0.00109 0.00000 -0.00382 -0.00382 2.06037 A8 2.10361 0.00518 0.00000 -0.00116 -0.00116 2.10244 A9 2.10766 -0.00645 0.00000 0.00561 0.00561 2.11327 A10 2.05116 0.00052 0.00000 0.00091 0.00091 2.05207 A11 2.12351 -0.00337 0.00000 -0.00104 -0.00105 2.12246 A12 2.10199 0.00264 0.00000 -0.00037 -0.00037 2.10162 A13 2.12175 -0.00076 0.00000 0.00080 0.00080 2.12255 A14 2.04282 0.00040 0.00000 -0.00034 -0.00034 2.04247 A15 2.11862 0.00036 0.00000 -0.00045 -0.00045 2.11816 A16 2.10840 0.00007 0.00000 0.00012 0.00011 2.10852 A17 2.05429 -0.00003 0.00000 -0.00076 -0.00076 2.05353 A18 2.12048 -0.00004 0.00000 0.00065 0.00065 2.12113 A19 2.15026 0.00002 0.00000 -0.00662 -0.00688 2.14338 A20 2.12165 0.00001 0.00000 -0.00326 -0.00352 2.11813 A21 1.96592 -0.00002 0.00000 -0.00206 -0.00234 1.96358 A22 2.28795 0.00004 0.00000 -0.01042 -0.01042 2.27753 A23 2.15481 0.00141 0.00000 0.01264 0.01120 2.16601 A24 2.12722 0.00091 0.00000 0.00619 0.00559 2.13280 A25 1.73395 -0.01275 0.00000 -0.03406 -0.03390 1.70005 A26 1.98323 -0.00172 0.00000 -0.00410 -0.00515 1.97809 A27 1.70649 0.00955 0.00000 0.03700 0.03714 1.74363 A28 2.14372 -0.00930 0.00000 -0.02269 -0.02347 2.12025 A29 1.99938 -0.00675 0.00000 -0.01003 -0.00898 1.99040 D1 0.02588 0.00064 0.00000 -0.00194 -0.00194 0.02394 D2 -3.12925 0.00004 0.00000 -0.00030 -0.00029 -3.12955 D3 -3.12249 0.00052 0.00000 -0.00275 -0.00275 -3.12524 D4 0.00556 -0.00007 0.00000 -0.00111 -0.00111 0.00446 D5 0.00246 0.00049 0.00000 0.00000 0.00000 0.00246 D6 3.13870 -0.00022 0.00000 -0.00003 -0.00003 3.13867 D7 -3.13261 0.00060 0.00000 0.00077 0.00077 -3.13184 D8 0.00362 -0.00011 0.00000 0.00075 0.00075 0.00437 D9 -0.04060 -0.00163 0.00000 0.00364 0.00363 -0.03696 D10 -3.04989 0.00046 0.00000 -0.00223 -0.00222 -3.05211 D11 3.11399 -0.00106 0.00000 0.00204 0.00203 3.11602 D12 0.10470 0.00103 0.00000 -0.00383 -0.00382 0.10088 D13 0.02719 0.00147 0.00000 -0.00324 -0.00324 0.02396 D14 -2.99239 0.00319 0.00000 0.00146 0.00146 -2.99093 D15 3.03617 0.00030 0.00000 0.00211 0.00211 3.03828 D16 0.01659 0.00202 0.00000 0.00681 0.00681 0.02340 D17 -2.82898 -0.00009 0.00000 -0.06559 -0.06561 -2.89459 D18 0.09729 0.00326 0.00000 0.02131 0.02138 0.11867 D19 1.93509 0.00649 0.00000 0.04529 0.04526 1.98035 D20 0.44823 0.00144 0.00000 -0.07088 -0.07090 0.37733 D21 -2.90869 0.00480 0.00000 0.01603 0.01609 -2.89260 D22 -1.07089 0.00802 0.00000 0.04001 0.03997 -1.03092 D23 -0.00053 -0.00037 0.00000 0.00136 0.00136 0.00084 D24 3.13778 0.00019 0.00000 0.00308 0.00308 3.14086 D25 3.02064 -0.00251 0.00000 -0.00333 -0.00333 3.01731 D26 -0.12424 -0.00195 0.00000 -0.00161 -0.00161 -0.12585 D27 -0.45020 -0.00096 0.00000 -0.02286 -0.02282 -0.47302 D28 3.03403 -0.00099 0.00000 0.02126 0.02122 3.05525 D29 2.81690 0.00097 0.00000 -0.01811 -0.01808 2.79883 D30 0.01795 0.00094 0.00000 0.02601 0.02597 0.04391 D31 -0.01501 -0.00062 0.00000 0.00025 0.00025 -0.01476 D32 3.13215 0.00012 0.00000 0.00029 0.00028 3.13243 D33 3.13000 -0.00120 0.00000 -0.00154 -0.00154 3.12847 D34 -0.00602 -0.00047 0.00000 -0.00151 -0.00151 -0.00753 D35 -1.76287 -0.00080 0.00000 -0.01887 -0.01932 -1.78219 D36 -2.34154 0.00084 0.00000 -0.00507 -0.00462 -2.34617 D37 0.69966 -0.00014 0.00000 -0.00411 -0.00331 0.69635 D38 2.86811 0.00007 0.00000 0.00375 0.00334 2.87145 Item Value Threshold Converged? Maximum Force 0.012748 0.000450 NO RMS Force 0.002818 0.000300 NO Maximum Displacement 0.146951 0.001800 NO RMS Displacement 0.043546 0.001200 NO Predicted change in Energy=-5.591183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760727 0.237274 0.788944 2 6 0 -1.892630 1.229459 0.482931 3 6 0 -0.737596 0.999159 -0.380098 4 6 0 -0.509865 -0.355705 -0.875766 5 6 0 -1.474523 -1.385234 -0.497319 6 6 0 -2.544195 -1.102983 0.283211 7 1 0 -3.630520 0.408760 1.419409 8 1 0 -2.031634 2.242126 0.862560 9 1 0 -1.296372 -2.392574 -0.872577 10 1 0 -3.267886 -1.870559 0.557895 11 6 0 0.642019 -0.693799 -1.544786 12 1 0 1.224626 0.023856 -2.110613 13 1 0 0.842260 -1.715680 -1.840963 14 16 0 2.053150 -0.354510 0.253708 15 6 0 0.180488 1.991009 -0.589030 16 1 0 0.928479 1.971562 -1.373672 17 1 0 0.149079 2.929446 -0.049465 18 8 0 1.801907 1.068811 0.383217 19 8 0 1.782708 -1.428098 1.152470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353391 0.000000 3 C 2.457680 1.460124 0.000000 4 C 2.861690 2.504165 1.460550 0.000000 5 C 2.437484 2.823530 2.498426 1.460725 0.000000 6 C 1.448772 2.429961 2.850049 2.457672 1.353917 7 H 1.087857 2.137942 3.457716 3.948509 3.397144 8 H 2.134579 1.090383 2.182590 3.476534 3.913743 9 H 3.438181 3.913061 3.472553 2.183446 1.089628 10 H 2.180264 3.392205 3.939223 3.457867 2.136626 11 C 4.229879 3.772931 2.475065 1.374311 2.460695 12 H 4.933155 4.230512 2.792170 2.162723 3.445817 13 H 4.869493 4.642623 3.464163 2.146946 2.698528 14 S 4.879559 4.258014 3.165817 2.800850 3.751121 15 C 3.691225 2.454970 1.367588 2.462899 3.761182 16 H 4.614641 3.457796 2.169923 2.780813 4.220248 17 H 4.051876 2.709609 2.149772 3.450971 4.631752 18 O 4.655502 3.699372 2.652655 2.993088 4.187204 19 O 4.852671 4.584648 3.819984 3.243403 3.651465 6 7 8 9 10 6 C 0.000000 7 H 2.180920 0.000000 8 H 3.433383 2.495545 0.000000 9 H 2.134468 4.306846 5.003175 0.000000 10 H 1.090116 2.463535 4.305266 2.491108 0.000000 11 C 3.696074 5.315701 4.643640 2.663655 4.592754 12 H 4.604798 6.015118 4.935960 3.705037 5.558094 13 H 4.044204 5.928662 5.588607 2.443297 4.761492 14 S 4.657968 5.851969 4.878389 4.079402 5.541151 15 C 4.213963 4.589239 2.657753 4.634363 5.302681 16 H 4.925196 5.570290 3.719706 4.924098 6.008521 17 H 4.860543 4.774601 2.461647 5.575907 5.923224 18 O 4.859557 5.569616 4.037632 4.812228 5.862867 19 O 4.425314 5.722616 5.301301 3.809431 5.104683 11 12 13 14 15 11 C 0.000000 12 H 1.083799 0.000000 13 H 1.082616 1.801361 0.000000 14 S 2.311058 2.533698 2.776092 0.000000 15 C 2.886985 2.697245 3.967975 3.117456 0.000000 16 H 2.686167 2.103412 3.717735 3.053500 1.084221 17 H 3.950555 3.721234 5.026645 3.808119 1.082950 18 O 2.858204 2.764845 3.690704 1.451117 2.103500 19 O 3.019198 3.614877 3.150840 1.426010 4.158152 16 17 18 19 16 H 0.000000 17 H 1.810672 0.000000 18 O 2.159744 2.526067 0.000000 19 O 4.320740 4.806411 2.612791 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 2.777764 0.142878 -0.763167 2 6 0 1.937966 1.170402 -0.497458 3 6 0 0.763125 1.000799 0.352803 4 6 0 0.483857 -0.332154 0.880489 5 6 0 1.420030 -1.402054 0.544912 6 6 0 2.510013 -1.175569 -0.225629 7 1 0 3.662115 0.269184 -1.383975 8 1 0 2.115647 2.167450 -0.901513 9 1 0 1.203466 -2.392637 0.943831 10 1 0 3.212350 -1.973186 -0.468283 11 6 0 -0.688420 -0.614796 1.539739 12 1 0 -1.255793 0.136263 2.076972 13 1 0 -0.926338 -1.621330 1.859647 14 16 0 -2.060393 -0.278919 -0.289431 15 6 0 -0.125171 2.026977 0.520687 16 1 0 -0.885172 2.052817 1.293517 17 1 0 -0.055020 2.949007 -0.042979 18 8 0 -1.760930 1.131559 -0.452571 19 8 0 -1.811562 -1.384531 -1.155000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6588646 0.8138383 0.6902945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2519630175 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.018107 0.004307 0.011265 Ang= 2.49 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) = -0.538552156280E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119444 -0.000326847 -0.000012099 2 6 0.000283495 0.000120155 -0.000324496 3 6 -0.001050703 -0.001219335 0.000256683 4 6 -0.001250052 0.000371095 0.000299671 5 6 0.000266991 0.000146268 -0.000229545 6 6 -0.000159276 0.000226640 0.000178007 7 1 0.000015407 -0.000001347 0.000006356 8 1 -0.000002997 -0.000005209 0.000001449 9 1 0.000001691 -0.000006190 0.000014216 10 1 0.000002530 -0.000003594 -0.000003275 11 6 0.000868191 -0.000151006 0.000007050 12 1 -0.000234004 0.000093893 -0.000479464 13 1 -0.000242266 -0.000173835 -0.000412197 14 16 0.000725831 -0.000812410 0.000269738 15 6 0.001470136 0.000204392 0.000516315 16 1 -0.000052515 -0.000004899 -0.000286419 17 1 -0.000257064 0.000395559 -0.000164903 18 8 -0.000208162 0.001323972 0.000136592 19 8 -0.000057790 -0.000177302 0.000226321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470136 RMS 0.000464835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002321253 RMS 0.000529061 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08123 0.00680 0.00829 0.00895 0.01108 Eigenvalues --- 0.01653 0.01676 0.01967 0.02273 0.02309 Eigenvalues --- 0.02629 0.02681 0.02870 0.03042 0.03271 Eigenvalues --- 0.03688 0.06351 0.07581 0.07876 0.08530 Eigenvalues --- 0.09422 0.10296 0.10793 0.10943 0.11159 Eigenvalues --- 0.11253 0.13725 0.14833 0.14981 0.16487 Eigenvalues --- 0.19059 0.20820 0.24358 0.26262 0.26354 Eigenvalues --- 0.26801 0.27160 0.27483 0.27947 0.28064 Eigenvalues --- 0.29434 0.40479 0.41353 0.42956 0.45895 Eigenvalues --- 0.48861 0.57022 0.63876 0.66694 0.70498 Eigenvalues --- 0.80401 Eigenvectors required to have negative eigenvalues: R19 D20 D27 D17 D29 1 -0.66653 0.28709 -0.27818 0.23847 -0.20866 R15 R20 R9 A22 R7 1 0.19821 -0.16491 0.15771 -0.13249 0.13113 RFO step: Lambda0=4.259982470D-06 Lambda=-6.40562916D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00690515 RMS(Int)= 0.00002134 Iteration 2 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55754 0.00015 0.00000 0.00055 0.00055 2.55809 R2 2.73778 -0.00031 0.00000 -0.00046 -0.00046 2.73733 R3 2.05575 -0.00001 0.00000 -0.00010 -0.00010 2.05565 R4 2.75923 -0.00022 0.00000 -0.00128 -0.00128 2.75795 R5 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06049 R6 2.76004 -0.00006 0.00000 -0.00098 -0.00098 2.75906 R7 2.58437 0.00166 0.00000 0.00236 0.00236 2.58673 R8 2.76037 -0.00020 0.00000 -0.00050 -0.00050 2.75987 R9 2.59707 0.00082 0.00000 0.00034 0.00034 2.59741 R10 2.55853 0.00011 0.00000 0.00036 0.00036 2.55889 R11 2.05910 0.00000 0.00000 -0.00009 -0.00009 2.05901 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04808 0.00019 0.00000 -0.00015 -0.00015 2.04793 R14 2.04585 0.00023 0.00000 0.00021 0.00021 2.04606 R15 2.74221 0.00104 0.00000 0.00220 0.00220 2.74441 R16 2.69477 0.00029 0.00000 -0.00021 -0.00021 2.69456 R17 2.04888 0.00019 0.00000 0.00087 0.00087 2.04975 R18 2.04648 0.00027 0.00000 0.00064 0.00064 2.04712 R19 3.97504 0.00040 0.00000 -0.01007 -0.01008 3.96496 R20 4.08132 0.00009 0.00000 0.00005 0.00006 4.08139 A1 2.09833 -0.00006 0.00000 -0.00011 -0.00011 2.09822 A2 2.12742 0.00003 0.00000 -0.00014 -0.00014 2.12728 A3 2.05741 0.00004 0.00000 0.00025 0.00025 2.05766 A4 2.12400 0.00013 0.00000 -0.00041 -0.00041 2.12359 A5 2.11808 -0.00007 0.00000 -0.00011 -0.00011 2.11796 A6 2.04105 -0.00006 0.00000 0.00053 0.00053 2.04158 A7 2.06037 -0.00008 0.00000 0.00079 0.00079 2.06115 A8 2.10244 -0.00071 0.00000 0.00091 0.00091 2.10335 A9 2.11327 0.00083 0.00000 -0.00125 -0.00125 2.11201 A10 2.05207 0.00001 0.00000 0.00000 0.00000 2.05208 A11 2.12246 0.00031 0.00000 -0.00077 -0.00077 2.12168 A12 2.10162 -0.00028 0.00000 0.00094 0.00094 2.10256 A13 2.12255 0.00008 0.00000 -0.00035 -0.00035 2.12220 A14 2.04247 -0.00003 0.00000 0.00036 0.00036 2.04283 A15 2.11816 -0.00005 0.00000 -0.00001 -0.00001 2.11815 A16 2.10852 -0.00006 0.00000 0.00013 0.00013 2.10865 A17 2.05353 0.00004 0.00000 0.00011 0.00011 2.05364 A18 2.12113 0.00003 0.00000 -0.00024 -0.00024 2.12089 A19 2.14338 -0.00017 0.00000 -0.00050 -0.00051 2.14288 A20 2.11813 -0.00015 0.00000 -0.00064 -0.00064 2.11748 A21 1.96358 0.00005 0.00000 -0.00068 -0.00068 1.96290 A22 2.27753 -0.00015 0.00000 -0.00097 -0.00097 2.27656 A23 2.16601 -0.00033 0.00000 -0.00254 -0.00257 2.16344 A24 2.13280 -0.00010 0.00000 0.00066 0.00063 2.13343 A25 1.70005 0.00232 0.00000 0.00561 0.00562 1.70567 A26 1.97809 0.00032 0.00000 0.00044 0.00042 1.97850 A27 1.74363 -0.00149 0.00000 0.00127 0.00127 1.74490 A28 2.12025 0.00134 0.00000 -0.00220 -0.00221 2.11804 A29 1.99040 0.00087 0.00000 -0.00456 -0.00456 1.98585 D1 0.02394 -0.00013 0.00000 -0.00049 -0.00049 0.02345 D2 -3.12955 -0.00001 0.00000 0.00014 0.00014 -3.12941 D3 -3.12524 -0.00011 0.00000 -0.00062 -0.00062 -3.12586 D4 0.00446 0.00001 0.00000 0.00002 0.00002 0.00447 D5 0.00246 -0.00009 0.00000 -0.00060 -0.00060 0.00186 D6 3.13867 0.00004 0.00000 -0.00042 -0.00042 3.13825 D7 -3.13184 -0.00011 0.00000 -0.00048 -0.00048 -3.13233 D8 0.00437 0.00002 0.00000 -0.00030 -0.00030 0.00406 D9 -0.03696 0.00032 0.00000 0.00208 0.00208 -0.03488 D10 -3.05211 -0.00008 0.00000 -0.00179 -0.00179 -3.05390 D11 3.11602 0.00020 0.00000 0.00147 0.00148 3.11750 D12 0.10088 -0.00020 0.00000 -0.00239 -0.00239 0.09849 D13 0.02396 -0.00028 0.00000 -0.00255 -0.00255 0.02141 D14 -2.99093 -0.00062 0.00000 -0.00415 -0.00415 -2.99508 D15 3.03828 0.00000 0.00000 0.00151 0.00151 3.03979 D16 0.02340 -0.00034 0.00000 -0.00010 -0.00010 0.02330 D17 -2.89459 0.00027 0.00000 0.00505 0.00504 -2.88955 D18 0.11867 -0.00082 0.00000 -0.00961 -0.00961 0.10906 D19 1.98035 -0.00107 0.00000 -0.00393 -0.00392 1.97643 D20 0.37733 -0.00006 0.00000 0.00091 0.00090 0.37823 D21 -2.89260 -0.00116 0.00000 -0.01374 -0.01374 -2.90635 D22 -1.03092 -0.00141 0.00000 -0.00806 -0.00806 -1.03898 D23 0.00084 0.00007 0.00000 0.00159 0.00159 0.00243 D24 3.14086 -0.00002 0.00000 0.00176 0.00176 -3.14056 D25 3.01731 0.00045 0.00000 0.00305 0.00305 3.02036 D26 -0.12585 0.00036 0.00000 0.00322 0.00322 -0.12263 D27 -0.47302 -0.00025 0.00000 -0.00016 -0.00016 -0.47318 D28 3.05525 0.00058 0.00000 0.00579 0.00579 3.06105 D29 2.79883 -0.00062 0.00000 -0.00175 -0.00175 2.79708 D30 0.04391 0.00021 0.00000 0.00421 0.00421 0.04813 D31 -0.01476 0.00012 0.00000 0.00002 0.00002 -0.01474 D32 3.13243 -0.00002 0.00000 -0.00017 -0.00017 3.13226 D33 3.12847 0.00022 0.00000 -0.00016 -0.00016 3.12830 D34 -0.00753 0.00008 0.00000 -0.00035 -0.00035 -0.00788 D35 -1.78219 0.00009 0.00000 0.00079 0.00078 -1.78141 D36 -2.34617 -0.00013 0.00000 0.00161 0.00162 -2.34455 D37 0.69635 -0.00016 0.00000 0.00185 0.00186 0.69821 D38 2.87145 0.00002 0.00000 0.00459 0.00459 2.87604 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.022529 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-2.991647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761106 0.236306 0.788970 2 6 0 -1.890663 1.227444 0.484945 3 6 0 -0.735931 0.995568 -0.376918 4 6 0 -0.511404 -0.357911 -0.876285 5 6 0 -1.477498 -1.386406 -0.499706 6 6 0 -2.546841 -1.103323 0.281304 7 1 0 -3.630791 0.408660 1.419254 8 1 0 -2.027907 2.239713 0.866213 9 1 0 -1.301080 -2.393514 -0.876267 10 1 0 -3.271877 -1.870129 0.554573 11 6 0 0.638837 -0.695012 -1.548989 12 1 0 1.220176 0.024108 -2.114110 13 1 0 0.834604 -1.715611 -1.852885 14 16 0 2.060176 -0.346850 0.262870 15 6 0 0.184905 1.986421 -0.586654 16 1 0 0.929549 1.964487 -1.375042 17 1 0 0.150528 2.929309 -0.054404 18 8 0 1.804796 1.077238 0.388866 19 8 0 1.790297 -1.418176 1.164320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353683 0.000000 3 C 2.457053 1.459445 0.000000 4 C 2.861350 2.503727 1.460029 0.000000 5 C 2.437525 2.823554 2.497759 1.460462 0.000000 6 C 1.448531 2.429921 2.849210 2.457367 1.354108 7 H 1.087803 2.138080 3.457008 3.948126 3.397254 8 H 2.134757 1.090362 2.182309 3.476166 3.913748 9 H 3.438117 3.913035 3.471977 2.183407 1.089582 10 H 2.180114 3.392279 3.938390 3.457509 2.136654 11 C 4.230014 3.772412 2.474227 1.374490 2.461279 12 H 4.931887 4.228525 2.790685 2.162526 3.445764 13 H 4.870165 4.642639 3.463459 2.146820 2.699126 14 S 4.884835 4.258738 3.166958 2.812618 3.765280 15 C 3.692455 2.456085 1.368838 2.462646 3.761264 16 H 4.614161 3.457799 2.169994 2.778243 4.217650 17 H 4.054770 2.711771 2.151553 3.452457 4.634022 18 O 4.659905 3.699758 2.654879 3.004171 4.199114 19 O 4.857311 4.583702 3.818822 3.253623 3.667216 6 7 8 9 10 6 C 0.000000 7 H 2.180818 0.000000 8 H 3.433264 2.495565 0.000000 9 H 2.134592 4.306872 5.003130 0.000000 10 H 1.090112 2.463609 4.305273 2.491040 0.000000 11 C 3.696652 5.315851 4.642988 2.664722 4.593425 12 H 4.604294 6.013685 4.933688 3.705925 5.557746 13 H 4.045223 5.929516 5.588564 2.444275 4.762659 14 S 4.668747 5.856203 4.875116 4.096890 5.553040 15 C 4.214535 4.590482 2.659233 4.634205 5.303274 16 H 4.923436 5.570043 3.720956 4.921042 6.006635 17 H 4.863191 4.777417 2.463465 5.578089 5.926071 18 O 4.868589 5.572638 4.033463 4.826297 5.872567 19 O 4.437298 5.726300 5.296009 3.830390 5.118755 11 12 13 14 15 11 C 0.000000 12 H 1.083720 0.000000 13 H 1.082727 1.800978 0.000000 14 S 2.329002 2.548184 2.802134 0.000000 15 C 2.884827 2.693618 3.966168 3.111669 0.000000 16 H 2.680990 2.096606 3.712205 3.050139 1.084680 17 H 3.950688 3.718432 5.027701 3.805344 1.083287 18 O 2.873258 2.777724 3.710354 1.452282 2.098165 19 O 3.034942 3.626752 3.178891 1.425899 4.151442 16 17 18 19 16 H 0.000000 17 H 1.811585 0.000000 18 O 2.159777 2.522550 0.000000 19 O 4.316440 4.803620 2.613166 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 2.776782 0.154447 -0.768720 2 6 0 1.931160 1.176461 -0.498778 3 6 0 0.760088 0.997370 0.353570 4 6 0 0.491380 -0.337162 0.881306 5 6 0 1.432419 -1.400895 0.540910 6 6 0 2.518623 -1.166337 -0.232880 7 1 0 3.658482 0.287490 -1.391792 8 1 0 2.101556 2.175236 -0.901648 9 1 0 1.223070 -2.393525 0.938459 10 1 0 3.224887 -1.959371 -0.479116 11 6 0 -0.675916 -0.625984 1.547058 12 1 0 -1.243395 0.122238 2.087964 13 1 0 -0.904115 -1.633264 1.872037 14 16 0 -2.065029 -0.280871 -0.290199 15 6 0 -0.134781 2.018292 0.528626 16 1 0 -0.889136 2.035785 1.307839 17 1 0 -0.067359 2.947062 -0.024864 18 8 0 -1.767955 1.132144 -0.445941 19 8 0 -1.814802 -1.380253 -1.163088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572306 0.8106288 0.6893283 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0697988275 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002245 -0.001022 -0.001508 Ang= -0.33 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) = -0.540673660578E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007480 0.000015291 0.000001572 2 6 -0.000007633 -0.000016659 0.000009110 3 6 -0.000011081 0.000129376 -0.000040612 4 6 0.000191662 -0.000033018 0.000012846 5 6 -0.000017179 -0.000019797 0.000023840 6 6 0.000010705 -0.000010303 -0.000013179 7 1 -0.000000881 0.000001259 -0.000001593 8 1 -0.000001093 -0.000000300 0.000000574 9 1 -0.000000771 0.000002006 -0.000002290 10 1 0.000000512 -0.000000240 0.000000394 11 6 -0.000052531 0.000071829 0.000097473 12 1 0.000051329 -0.000045746 0.000098550 13 1 0.000078969 0.000052548 0.000114714 14 16 -0.000208852 -0.000003993 -0.000204674 15 6 0.000111464 -0.000046646 0.000043385 16 1 -0.000030039 0.000010387 0.000011277 17 1 -0.000046220 -0.000024246 0.000022666 18 8 -0.000078696 -0.000113034 -0.000119851 19 8 0.000002856 0.000031288 -0.000054202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208852 RMS 0.000067087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905985 RMS 0.000200237 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09342 0.00552 0.00816 0.00851 0.01109 Eigenvalues --- 0.01388 0.01684 0.01896 0.02223 0.02279 Eigenvalues --- 0.02439 0.02699 0.02861 0.03037 0.03208 Eigenvalues --- 0.03618 0.06291 0.07787 0.07940 0.08533 Eigenvalues --- 0.09515 0.10296 0.10793 0.10943 0.11159 Eigenvalues --- 0.11253 0.13725 0.14834 0.15009 0.16490 Eigenvalues --- 0.19147 0.22464 0.24741 0.26262 0.26356 Eigenvalues --- 0.26811 0.27160 0.27492 0.28004 0.28067 Eigenvalues --- 0.29480 0.40526 0.41496 0.43134 0.45895 Eigenvalues --- 0.49295 0.58138 0.63876 0.66694 0.70558 Eigenvalues --- 0.82465 Eigenvectors required to have negative eigenvalues: R19 D20 D27 D17 R15 1 -0.67560 0.25839 -0.24843 0.24727 0.19896 D29 A29 R9 R20 A27 1 -0.18900 -0.16239 0.15159 -0.15095 0.15062 RFO step: Lambda0=4.594959542D-06 Lambda=-7.60819056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212511 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55809 0.00001 0.00000 -0.00017 -0.00017 2.55792 R2 2.73733 0.00005 0.00000 0.00016 0.00016 2.73749 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05567 R4 2.75795 -0.00002 0.00000 0.00036 0.00036 2.75831 R5 2.06049 0.00000 0.00000 0.00002 0.00002 2.06050 R6 2.75906 -0.00014 0.00000 0.00046 0.00046 2.75952 R7 2.58673 -0.00023 0.00000 -0.00063 -0.00063 2.58609 R8 2.75987 0.00001 0.00000 0.00019 0.00019 2.76007 R9 2.59741 -0.00011 0.00000 -0.00027 -0.00027 2.59714 R10 2.55889 0.00001 0.00000 -0.00013 -0.00013 2.55876 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04793 -0.00005 0.00000 0.00003 0.00003 2.04796 R14 2.04606 -0.00007 0.00000 -0.00003 -0.00003 2.04603 R15 2.74441 -0.00004 0.00000 -0.00076 -0.00076 2.74366 R16 2.69456 -0.00006 0.00000 -0.00001 -0.00001 2.69455 R17 2.04975 -0.00003 0.00000 -0.00025 -0.00025 2.04950 R18 2.04712 -0.00001 0.00000 -0.00003 -0.00003 2.04709 R19 3.96496 -0.00029 0.00000 0.00719 0.00719 3.97215 R20 4.08139 -0.00007 0.00000 0.00030 0.00030 4.08169 A1 2.09822 0.00001 0.00000 0.00004 0.00004 2.09825 A2 2.12728 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05766 0.00000 0.00000 -0.00007 -0.00007 2.05759 A4 2.12359 -0.00006 0.00000 0.00017 0.00017 2.12376 A5 2.11796 0.00003 0.00000 -0.00001 -0.00001 2.11795 A6 2.04158 0.00003 0.00000 -0.00016 -0.00016 2.04142 A7 2.06115 0.00006 0.00000 -0.00026 -0.00026 2.06089 A8 2.10335 0.00034 0.00000 -0.00023 -0.00023 2.10312 A9 2.11201 -0.00042 0.00000 0.00042 0.00042 2.11244 A10 2.05208 0.00003 0.00000 -0.00003 -0.00003 2.05205 A11 2.12168 -0.00020 0.00000 0.00037 0.00037 2.12206 A12 2.10256 0.00015 0.00000 -0.00033 -0.00033 2.10223 A13 2.12220 -0.00005 0.00000 0.00012 0.00012 2.12233 A14 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A15 2.11815 0.00003 0.00000 -0.00001 -0.00001 2.11814 A16 2.10865 0.00000 0.00000 -0.00003 -0.00003 2.10861 A17 2.05364 0.00000 0.00000 -0.00003 -0.00003 2.05361 A18 2.12089 0.00000 0.00000 0.00007 0.00007 2.12095 A19 2.14288 0.00005 0.00000 0.00023 0.00023 2.14311 A20 2.11748 0.00005 0.00000 0.00030 0.00030 2.11779 A21 1.96290 -0.00003 0.00000 0.00009 0.00009 1.96299 A22 2.27656 0.00004 0.00000 0.00046 0.00046 2.27703 A23 2.16344 0.00011 0.00000 0.00070 0.00070 2.16414 A24 2.13343 0.00000 0.00000 -0.00043 -0.00043 2.13300 A25 1.70567 -0.00091 0.00000 -0.00129 -0.00129 1.70438 A26 1.97850 -0.00008 0.00000 0.00007 0.00007 1.97857 A27 1.74490 0.00072 0.00000 0.00194 0.00194 1.74684 A28 2.11804 -0.00056 0.00000 0.00043 0.00042 2.11847 A29 1.98585 -0.00039 0.00000 0.00142 0.00142 1.98727 D1 0.02345 0.00005 0.00000 -0.00010 -0.00010 0.02334 D2 -3.12941 0.00001 0.00000 -0.00010 -0.00010 -3.12951 D3 -3.12586 0.00004 0.00000 -0.00004 -0.00004 -3.12590 D4 0.00447 0.00000 0.00000 -0.00004 -0.00004 0.00444 D5 0.00186 0.00004 0.00000 -0.00009 -0.00009 0.00176 D6 3.13825 -0.00002 0.00000 -0.00005 -0.00005 3.13820 D7 -3.13233 0.00005 0.00000 -0.00015 -0.00015 -3.13248 D8 0.00406 -0.00001 0.00000 -0.00011 -0.00011 0.00395 D9 -0.03488 -0.00012 0.00000 0.00028 0.00028 -0.03460 D10 -3.05390 0.00004 0.00000 0.00083 0.00083 -3.05307 D11 3.11750 -0.00008 0.00000 0.00028 0.00028 3.11778 D12 0.09849 0.00008 0.00000 0.00082 0.00082 0.09931 D13 0.02141 0.00011 0.00000 -0.00026 -0.00026 0.02115 D14 -2.99508 0.00025 0.00000 -0.00041 -0.00041 -2.99549 D15 3.03979 0.00000 0.00000 -0.00086 -0.00086 3.03893 D16 0.02330 0.00014 0.00000 -0.00101 -0.00101 0.02229 D17 -2.88955 0.00001 0.00000 -0.00215 -0.00215 -2.89170 D18 0.10906 0.00023 0.00000 0.00098 0.00098 0.11004 D19 1.97643 0.00049 0.00000 0.00232 0.00232 1.97874 D20 0.37823 0.00014 0.00000 -0.00154 -0.00154 0.37669 D21 -2.90635 0.00036 0.00000 0.00159 0.00159 -2.90476 D22 -1.03898 0.00062 0.00000 0.00293 0.00293 -1.03605 D23 0.00243 -0.00002 0.00000 0.00007 0.00007 0.00249 D24 -3.14056 0.00001 0.00000 -0.00004 -0.00004 -3.14060 D25 3.02036 -0.00019 0.00000 0.00027 0.00027 3.02063 D26 -0.12263 -0.00015 0.00000 0.00016 0.00016 -0.12246 D27 -0.47318 0.00001 0.00000 0.00115 0.00115 -0.47204 D28 3.06105 -0.00019 0.00000 -0.00085 -0.00085 3.06020 D29 2.79708 0.00017 0.00000 0.00097 0.00097 2.79805 D30 0.04813 -0.00004 0.00000 -0.00103 -0.00103 0.04710 D31 -0.01474 -0.00005 0.00000 0.00011 0.00011 -0.01463 D32 3.13226 0.00001 0.00000 0.00006 0.00006 3.13232 D33 3.12830 -0.00009 0.00000 0.00022 0.00022 3.12852 D34 -0.00788 -0.00003 0.00000 0.00017 0.00017 -0.00771 D35 -1.78141 -0.00002 0.00000 0.00012 0.00012 -1.78128 D36 -2.34455 0.00006 0.00000 0.00009 0.00009 -2.34445 D37 0.69821 0.00007 0.00000 -0.00112 -0.00112 0.69709 D38 2.87604 0.00000 0.00000 -0.00141 -0.00141 2.87463 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.007366 0.001800 NO RMS Displacement 0.002127 0.001200 NO Predicted change in Energy=-1.506491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761552 0.236774 0.788586 2 6 0 -1.891887 1.228272 0.483905 3 6 0 -0.736516 0.996745 -0.377515 4 6 0 -0.511028 -0.357208 -0.875879 5 6 0 -1.476554 -1.386087 -0.498503 6 6 0 -2.546162 -1.103215 0.282103 7 1 0 -3.631549 0.408961 1.418507 8 1 0 -2.030065 2.240784 0.864214 9 1 0 -1.299387 -2.393354 -0.874335 10 1 0 -3.270661 -1.870318 0.555962 11 6 0 0.639111 -0.694484 -1.548374 12 1 0 1.220811 0.024353 -2.113511 13 1 0 0.835866 -1.715329 -1.850750 14 16 0 2.059976 -0.349910 0.260566 15 6 0 0.183570 1.987929 -0.586779 16 1 0 0.930043 1.966210 -1.373259 17 1 0 0.148458 2.930324 -0.053731 18 8 0 1.806228 1.073948 0.387847 19 8 0 1.790068 -1.422074 1.161000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353594 0.000000 3 C 2.457258 1.459633 0.000000 4 C 2.861488 2.503903 1.460273 0.000000 5 C 2.437518 2.823561 2.498035 1.460564 0.000000 6 C 1.448615 2.429944 2.849516 2.457482 1.354039 7 H 1.087816 2.138031 3.457224 3.948275 3.397223 8 H 2.134679 1.090372 2.182383 3.476343 3.913766 9 H 3.438139 3.913060 3.472235 2.183438 1.089598 10 H 2.180170 3.392266 3.938695 3.457636 2.136632 11 C 4.230027 3.772678 2.474574 1.374345 2.461013 12 H 4.932190 4.229051 2.791121 2.162542 3.445775 13 H 4.870135 4.642847 3.463834 2.146856 2.698937 14 S 4.885707 4.261192 3.168753 2.810982 3.762565 15 C 3.692143 2.455802 1.368502 2.462867 3.761355 16 H 4.614369 3.457875 2.169975 2.778911 4.218389 17 H 4.053748 2.710912 2.150987 3.452349 4.633561 18 O 4.661123 3.702579 2.656555 3.002480 4.196909 19 O 4.858777 4.586892 3.821170 3.252362 3.664160 6 7 8 9 10 6 C 0.000000 7 H 2.180861 0.000000 8 H 3.433299 2.495510 0.000000 9 H 2.134538 4.306863 5.003167 0.000000 10 H 1.090113 2.463602 4.305260 2.491031 0.000000 11 C 3.696440 5.315874 4.643370 2.664256 4.593162 12 H 4.604395 6.014023 4.934330 3.705706 5.557804 13 H 4.044979 5.929455 5.588866 2.443851 4.762336 14 S 4.667380 5.857488 4.878988 4.092552 5.551089 15 C 4.214447 4.590147 2.658853 4.634381 5.303173 16 H 4.923982 5.570198 3.720741 4.921898 6.007226 17 H 4.862427 4.776318 2.462530 5.577740 5.925223 18 O 4.867701 5.574395 4.038016 4.822875 5.871266 19 O 4.435879 5.728257 5.300758 3.825010 5.116441 11 12 13 14 15 11 C 0.000000 12 H 1.083734 0.000000 13 H 1.082713 1.801032 0.000000 14 S 2.325910 2.545685 2.796510 0.000000 15 C 2.885745 2.694886 3.967018 3.115186 0.000000 16 H 2.682276 2.098411 3.713569 3.051319 1.084548 17 H 3.951447 3.719852 5.028309 3.809543 1.083273 18 O 2.870273 2.775096 3.705804 1.451881 2.101969 19 O 3.032293 3.624724 3.172875 1.425892 4.154960 16 17 18 19 16 H 0.000000 17 H 1.811503 0.000000 18 O 2.159937 2.527711 0.000000 19 O 4.317706 4.807684 2.613074 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 2.778028 0.149984 -0.767377 2 6 0 1.934749 1.174123 -0.498608 3 6 0 0.762182 0.998439 0.352716 4 6 0 0.489884 -0.335448 0.880917 5 6 0 1.428767 -1.401590 0.541671 6 6 0 2.516140 -1.170049 -0.231267 7 1 0 3.660673 0.280587 -1.389651 8 1 0 2.108044 2.172347 -0.901633 9 1 0 1.216718 -2.393524 0.939572 10 1 0 3.220677 -1.964886 -0.476638 11 6 0 -0.678247 -0.621641 1.546039 12 1 0 -1.245181 0.127944 2.085657 13 1 0 -0.909356 -1.628382 1.870582 14 16 0 -2.065213 -0.279962 -0.289563 15 6 0 -0.130298 2.021398 0.525440 16 1 0 -0.886940 2.041362 1.302188 17 1 0 -0.060194 2.948831 -0.029928 18 8 0 -1.767249 1.132138 -0.448153 19 8 0 -1.816286 -1.381661 -1.159887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574564 0.8108296 0.6890377 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706352534 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000826 0.000142 0.000626 Ang= 0.12 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) = -0.540823611266E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003477 -0.000011501 0.000000013 2 6 0.000010415 0.000003921 -0.000014523 3 6 -0.000042253 -0.000025321 0.000004437 4 6 -0.000003469 0.000006739 0.000009227 5 6 0.000006507 0.000000066 -0.000003260 6 6 -0.000005088 0.000007885 0.000002541 7 1 0.000000493 0.000000214 -0.000000325 8 1 -0.000000181 -0.000000525 0.000000602 9 1 0.000001831 -0.000000382 0.000003203 10 1 0.000000310 -0.000000101 0.000000007 11 6 0.000021647 0.000017346 0.000021609 12 1 0.000000158 -0.000007452 0.000007915 13 1 0.000002701 0.000008275 0.000006371 14 16 -0.000025519 -0.000051102 -0.000041696 15 6 0.000110459 -0.000021425 0.000057628 16 1 -0.000011733 -0.000003199 -0.000012651 17 1 -0.000033065 0.000018988 -0.000017603 18 8 -0.000027945 0.000052960 -0.000015240 19 8 -0.000001793 0.000004613 -0.000008254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110459 RMS 0.000023570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117825 RMS 0.000029997 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07143 0.00065 0.00802 0.00836 0.01078 Eigenvalues --- 0.01117 0.01701 0.01856 0.02208 0.02280 Eigenvalues --- 0.02424 0.02685 0.02775 0.03038 0.03134 Eigenvalues --- 0.03596 0.06221 0.07793 0.07898 0.08528 Eigenvalues --- 0.09512 0.10293 0.10793 0.10943 0.11159 Eigenvalues --- 0.11253 0.13729 0.14834 0.14998 0.16489 Eigenvalues --- 0.19147 0.22042 0.24576 0.26262 0.26354 Eigenvalues --- 0.26804 0.27154 0.27490 0.27989 0.28065 Eigenvalues --- 0.29407 0.40514 0.41496 0.43087 0.45881 Eigenvalues --- 0.49293 0.58098 0.63876 0.66687 0.70554 Eigenvalues --- 0.82406 Eigenvectors required to have negative eigenvalues: R19 D27 D17 D20 D29 1 -0.61740 -0.28456 0.23882 0.23144 -0.22525 R15 A27 A29 D30 R20 1 0.19724 0.18932 -0.17097 0.16945 -0.15868 RFO step: Lambda0=3.232858696D-07 Lambda=-1.43420250D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00784140 RMS(Int)= 0.00002880 Iteration 2 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00001 0.00000 -0.00014 -0.00014 2.55778 R2 2.73749 0.00000 0.00000 0.00025 0.00025 2.73774 R3 2.05567 0.00000 0.00000 0.00003 0.00003 2.05571 R4 2.75831 -0.00001 0.00000 0.00010 0.00010 2.75841 R5 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06048 R6 2.75952 -0.00004 0.00000 0.00067 0.00067 2.76019 R7 2.58609 0.00001 0.00000 -0.00094 -0.00094 2.58516 R8 2.76007 -0.00001 0.00000 0.00007 0.00007 2.76013 R9 2.59714 0.00000 0.00000 -0.00044 -0.00044 2.59669 R10 2.55876 0.00001 0.00000 -0.00010 -0.00010 2.55866 R11 2.05904 0.00000 0.00000 0.00004 0.00004 2.05908 R12 2.06001 0.00000 0.00000 0.00003 0.00003 2.06004 R13 2.04796 -0.00001 0.00000 0.00006 0.00006 2.04803 R14 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R15 2.74366 0.00005 0.00000 -0.00031 -0.00031 2.74335 R16 2.69455 -0.00001 0.00000 0.00012 0.00012 2.69467 R17 2.04950 0.00000 0.00000 0.00013 0.00013 2.04963 R18 2.04709 0.00001 0.00000 -0.00022 -0.00022 2.04687 R19 3.97215 -0.00006 0.00000 0.01231 0.01231 3.98446 R20 4.08169 -0.00001 0.00000 -0.00196 -0.00196 4.07973 A1 2.09825 0.00000 0.00000 0.00015 0.00015 2.09840 A2 2.12732 0.00000 0.00000 -0.00004 -0.00004 2.12728 A3 2.05759 0.00000 0.00000 -0.00012 -0.00012 2.05747 A4 2.12376 -0.00001 0.00000 -0.00022 -0.00022 2.12354 A5 2.11795 0.00000 0.00000 0.00017 0.00017 2.11812 A6 2.04142 0.00001 0.00000 0.00006 0.00006 2.04148 A7 2.06089 0.00001 0.00000 0.00020 0.00019 2.06108 A8 2.10312 0.00005 0.00000 0.00128 0.00128 2.10440 A9 2.11244 -0.00007 0.00000 -0.00090 -0.00090 2.11154 A10 2.05205 0.00001 0.00000 -0.00008 -0.00009 2.05196 A11 2.12206 -0.00004 0.00000 -0.00023 -0.00023 2.12183 A12 2.10223 0.00003 0.00000 0.00041 0.00041 2.10265 A13 2.12233 -0.00001 0.00000 -0.00013 -0.00013 2.12219 A14 2.04272 0.00001 0.00000 0.00013 0.00013 2.04285 A15 2.11814 0.00000 0.00000 0.00000 0.00001 2.11814 A16 2.10861 0.00000 0.00000 0.00017 0.00017 2.10878 A17 2.05361 0.00000 0.00000 -0.00011 -0.00011 2.05350 A18 2.12095 0.00000 0.00000 -0.00007 -0.00007 2.12089 A19 2.14311 0.00000 0.00000 0.00030 0.00030 2.14341 A20 2.11779 0.00000 0.00000 0.00034 0.00034 2.11813 A21 1.96299 0.00000 0.00000 -0.00102 -0.00102 1.96197 A22 2.27703 0.00000 0.00000 -0.00022 -0.00022 2.27681 A23 2.16414 0.00001 0.00000 -0.00034 -0.00035 2.16379 A24 2.13300 0.00000 0.00000 0.00079 0.00078 2.13378 A25 1.70438 -0.00012 0.00000 -0.00247 -0.00247 1.70190 A26 1.97857 -0.00001 0.00000 -0.00107 -0.00107 1.97750 A27 1.74684 0.00012 0.00000 0.01373 0.01372 1.76056 A28 2.11847 -0.00010 0.00000 -0.00403 -0.00405 2.11442 A29 1.98727 -0.00007 0.00000 -0.00715 -0.00714 1.98014 D1 0.02334 0.00001 0.00000 0.00121 0.00121 0.02455 D2 -3.12951 0.00000 0.00000 0.00200 0.00200 -3.12751 D3 -3.12590 0.00000 0.00000 0.00034 0.00034 -3.12556 D4 0.00444 0.00000 0.00000 0.00113 0.00113 0.00556 D5 0.00176 0.00000 0.00000 -0.00249 -0.00249 -0.00073 D6 3.13820 0.00000 0.00000 -0.00368 -0.00368 3.13452 D7 -3.13248 0.00001 0.00000 -0.00166 -0.00166 -3.13414 D8 0.00395 0.00000 0.00000 -0.00285 -0.00285 0.00111 D9 -0.03460 -0.00001 0.00000 0.00455 0.00455 -0.03006 D10 -3.05307 0.00001 0.00000 -0.00067 -0.00067 -3.05375 D11 3.11778 -0.00001 0.00000 0.00379 0.00379 3.12157 D12 0.09931 0.00001 0.00000 -0.00142 -0.00143 0.09788 D13 0.02115 0.00001 0.00000 -0.00880 -0.00880 0.01236 D14 -2.99549 0.00003 0.00000 -0.00967 -0.00967 -3.00516 D15 3.03893 0.00000 0.00000 -0.00339 -0.00339 3.03554 D16 0.02229 0.00002 0.00000 -0.00427 -0.00427 0.01802 D17 -2.89170 0.00002 0.00000 -0.00390 -0.00390 -2.89560 D18 0.11004 0.00001 0.00000 -0.00980 -0.00980 0.10024 D19 1.97874 0.00007 0.00000 0.00560 0.00559 1.98434 D20 0.37669 0.00003 0.00000 -0.00936 -0.00935 0.36734 D21 -2.90476 0.00002 0.00000 -0.01526 -0.01526 -2.92002 D22 -1.03605 0.00008 0.00000 0.00014 0.00014 -1.03591 D23 0.00249 0.00000 0.00000 0.00786 0.00786 0.01035 D24 -3.14060 0.00000 0.00000 0.00935 0.00934 -3.13125 D25 3.02063 -0.00002 0.00000 0.00868 0.00867 3.02930 D26 -0.12246 -0.00002 0.00000 0.01016 0.01016 -0.11230 D27 -0.47204 0.00000 0.00000 0.00385 0.00385 -0.46819 D28 3.06020 -0.00001 0.00000 0.00526 0.00526 3.06546 D29 2.79805 0.00001 0.00000 0.00299 0.00299 2.80104 D30 0.04710 0.00000 0.00000 0.00440 0.00440 0.05150 D31 -0.01463 -0.00001 0.00000 -0.00222 -0.00222 -0.01686 D32 3.13232 0.00000 0.00000 -0.00099 -0.00099 3.13133 D33 3.12852 -0.00001 0.00000 -0.00377 -0.00377 3.12475 D34 -0.00771 0.00000 0.00000 -0.00254 -0.00254 -0.01025 D35 -1.78128 0.00000 0.00000 -0.00631 -0.00631 -1.78759 D36 -2.34445 0.00001 0.00000 -0.00316 -0.00316 -2.34762 D37 0.69709 0.00001 0.00000 0.00847 0.00846 0.70555 D38 2.87463 0.00000 0.00000 0.01248 0.01249 2.88712 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.026318 0.001800 NO RMS Displacement 0.007838 0.001200 NO Predicted change in Energy=-5.552485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764869 0.238659 0.785314 2 6 0 -1.895280 1.230497 0.481844 3 6 0 -0.735922 0.997995 -0.374029 4 6 0 -0.509687 -0.356094 -0.872726 5 6 0 -1.472415 -1.386371 -0.491889 6 6 0 -2.544823 -1.102861 0.284536 7 1 0 -3.637990 0.411402 1.410774 8 1 0 -2.035923 2.243680 0.859423 9 1 0 -1.290033 -2.395432 -0.860408 10 1 0 -3.267739 -1.870814 0.560247 11 6 0 0.638366 -0.691105 -1.549423 12 1 0 1.218448 0.029269 -2.114330 13 1 0 0.834217 -1.710702 -1.856536 14 16 0 2.060543 -0.355603 0.255132 15 6 0 0.184059 1.988521 -0.583635 16 1 0 0.935641 1.962212 -1.365191 17 1 0 0.141953 2.936537 -0.061407 18 8 0 1.808758 1.067273 0.394810 19 8 0 1.791465 -1.434743 1.147547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353521 0.000000 3 C 2.457090 1.459687 0.000000 4 C 2.861585 2.504395 1.460629 0.000000 5 C 2.437705 2.823998 2.498302 1.460600 0.000000 6 C 1.448750 2.430102 2.849461 2.457375 1.353984 7 H 1.087833 2.137958 3.457110 3.948379 3.397326 8 H 2.134704 1.090360 2.182461 3.476860 3.914186 9 H 3.438310 3.913479 3.472600 2.183573 1.089621 10 H 2.180233 3.392333 3.938660 3.457548 2.136554 11 C 4.230540 3.773322 2.474526 1.374110 2.461132 12 H 4.931389 4.228282 2.790456 2.162531 3.446317 13 H 4.871632 4.644225 3.464132 2.146841 2.699631 14 S 4.890689 4.267980 3.169904 2.806804 3.755305 15 C 3.692182 2.456317 1.368006 2.462128 3.760614 16 H 4.614009 3.458476 2.169387 2.775975 4.215969 17 H 4.055255 2.712197 2.150893 3.453156 4.634548 18 O 4.664457 3.708654 2.659194 3.001301 4.191980 19 O 4.867408 4.597690 3.823754 3.246581 3.652808 6 7 8 9 10 6 C 0.000000 7 H 2.180921 0.000000 8 H 3.433483 2.495565 0.000000 9 H 2.134510 4.306911 5.003551 0.000000 10 H 1.090127 2.463533 4.305338 2.490945 0.000000 11 C 3.696707 5.316532 4.644063 2.664243 4.593483 12 H 4.604182 6.013101 4.933331 3.707286 5.557838 13 H 4.046180 5.931212 5.590284 2.444088 4.763667 14 S 4.665690 5.864903 4.889016 4.078197 5.547933 15 C 4.213924 4.590537 2.660045 4.633420 5.302626 16 H 4.922388 5.570376 3.722677 4.919094 6.005648 17 H 4.863659 4.778242 2.463965 5.578429 5.926473 18 O 4.865728 5.579374 4.047391 4.813356 5.867755 19 O 4.433771 5.740777 5.316268 3.801372 5.111812 11 12 13 14 15 11 C 0.000000 12 H 1.083769 0.000000 13 H 1.082707 1.800442 0.000000 14 S 2.321975 2.543935 2.792724 0.000000 15 C 2.884360 2.692890 3.965757 3.117634 0.000000 16 H 2.676267 2.092238 3.707021 3.043538 1.084618 17 H 3.952265 3.718271 5.029766 3.823529 1.083158 18 O 2.870845 2.778795 3.706134 1.451717 2.108483 19 O 3.025935 3.620984 3.164963 1.425956 4.159265 16 17 18 19 16 H 0.000000 17 H 1.810829 0.000000 18 O 2.158901 2.545687 0.000000 19 O 4.311101 4.826028 2.612852 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 2.783621 0.142420 -0.760652 2 6 0 1.944019 1.170309 -0.495071 3 6 0 0.765517 0.998755 0.348959 4 6 0 0.486459 -0.333824 0.877917 5 6 0 1.418920 -1.405218 0.537353 6 6 0 2.511145 -1.177757 -0.229836 7 1 0 3.670811 0.269751 -1.377142 8 1 0 2.124268 2.168246 -0.895718 9 1 0 1.197227 -2.397866 0.928218 10 1 0 3.211383 -1.976328 -0.475452 11 6 0 -0.681707 -0.612743 1.545579 12 1 0 -1.244889 0.140866 2.083589 13 1 0 -0.916354 -1.617030 1.875127 14 16 0 -2.066160 -0.275775 -0.287808 15 6 0 -0.123168 2.024633 0.519997 16 1 0 -0.886126 2.043503 1.290670 17 1 0 -0.041568 2.957084 -0.025078 18 8 0 -1.764283 1.133823 -0.459237 19 8 0 -1.821345 -1.385733 -1.148858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591807 0.8111595 0.6881282 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0700204836 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001320 0.000338 0.001438 Ang= 0.23 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) = -0.539888882031E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001749 0.000024947 -0.000008686 2 6 0.000003201 -0.000022026 0.000081629 3 6 -0.000034590 0.000025754 -0.000279531 4 6 -0.000067185 -0.000032430 0.000228503 5 6 0.000004552 0.000005604 0.000005876 6 6 0.000026221 -0.000022665 0.000043327 7 1 -0.000001292 -0.000004854 0.000003399 8 1 0.000001014 0.000005486 -0.000012324 9 1 -0.000045047 0.000016443 -0.000083185 10 1 -0.000004523 0.000003929 -0.000001839 11 6 -0.000075478 -0.000083217 -0.000307692 12 1 -0.000021633 0.000062338 -0.000063619 13 1 0.000014098 -0.000087410 0.000059038 14 16 0.000252356 0.000125999 0.000367514 15 6 -0.000450881 0.000302509 -0.000461153 16 1 0.000051249 0.000042221 0.000065652 17 1 0.000225540 -0.000172389 0.000337875 18 8 0.000088627 -0.000139697 -0.000058476 19 8 0.000032022 -0.000050542 0.000083693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461153 RMS 0.000148220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000957004 RMS 0.000230622 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08721 0.00606 0.00817 0.00883 0.01104 Eigenvalues --- 0.01597 0.01688 0.01981 0.02261 0.02291 Eigenvalues --- 0.02486 0.02684 0.02847 0.03037 0.03214 Eigenvalues --- 0.03572 0.06271 0.07821 0.07912 0.08531 Eigenvalues --- 0.09508 0.10295 0.10793 0.10943 0.11159 Eigenvalues --- 0.11253 0.13732 0.14834 0.15003 0.16489 Eigenvalues --- 0.19149 0.22288 0.24659 0.26262 0.26355 Eigenvalues --- 0.26808 0.27155 0.27490 0.27998 0.28066 Eigenvalues --- 0.29453 0.40522 0.41494 0.43120 0.45886 Eigenvalues --- 0.49272 0.58115 0.63876 0.66688 0.70557 Eigenvalues --- 0.82464 Eigenvectors required to have negative eigenvalues: R19 D20 D27 D17 D29 1 -0.67969 0.28139 -0.26149 0.25470 -0.20316 R15 R9 R20 A29 A22 1 0.19506 0.15001 -0.13997 -0.13306 -0.12933 RFO step: Lambda0=9.801820784D-06 Lambda=-2.84230924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707622 RMS(Int)= 0.00002445 Iteration 2 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55778 -0.00003 0.00000 0.00012 0.00012 2.55790 R2 2.73774 -0.00004 0.00000 -0.00023 -0.00023 2.73751 R3 2.05571 0.00000 0.00000 -0.00003 -0.00003 2.05568 R4 2.75841 0.00006 0.00000 -0.00007 -0.00007 2.75833 R5 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R6 2.76019 0.00018 0.00000 -0.00059 -0.00060 2.75959 R7 2.58516 0.00016 0.00000 0.00087 0.00087 2.58602 R8 2.76013 0.00001 0.00000 -0.00004 -0.00004 2.76009 R9 2.59669 0.00011 0.00000 0.00037 0.00037 2.59706 R10 2.55866 -0.00002 0.00000 0.00009 0.00009 2.55875 R11 2.05908 0.00001 0.00000 -0.00004 -0.00004 2.05905 R12 2.06004 0.00000 0.00000 -0.00003 -0.00003 2.06001 R13 2.04803 0.00006 0.00000 -0.00008 -0.00008 2.04795 R14 2.04602 0.00007 0.00000 0.00000 0.00000 2.04602 R15 2.74335 -0.00007 0.00000 0.00025 0.00025 2.74360 R16 2.69467 0.00008 0.00000 -0.00014 -0.00014 2.69453 R17 2.04963 0.00000 0.00000 -0.00015 -0.00015 2.04948 R18 2.04687 0.00000 0.00000 0.00023 0.00023 2.04710 R19 3.98446 0.00043 0.00000 -0.01072 -0.01072 3.97374 R20 4.07973 0.00006 0.00000 0.00173 0.00173 4.08146 A1 2.09840 0.00000 0.00000 -0.00013 -0.00013 2.09827 A2 2.12728 0.00001 0.00000 0.00004 0.00004 2.12732 A3 2.05747 0.00000 0.00000 0.00010 0.00010 2.05758 A4 2.12354 0.00008 0.00000 0.00023 0.00023 2.12377 A5 2.11812 -0.00003 0.00000 -0.00017 -0.00017 2.11795 A6 2.04148 -0.00005 0.00000 -0.00007 -0.00007 2.04141 A7 2.06108 -0.00010 0.00000 -0.00020 -0.00021 2.06087 A8 2.10440 -0.00041 0.00000 -0.00123 -0.00123 2.10317 A9 2.11154 0.00051 0.00000 0.00089 0.00089 2.11243 A10 2.05196 -0.00002 0.00000 0.00010 0.00009 2.05206 A11 2.12183 0.00021 0.00000 0.00024 0.00024 2.12207 A12 2.10265 -0.00017 0.00000 -0.00041 -0.00041 2.10224 A13 2.12219 0.00005 0.00000 0.00014 0.00013 2.12232 A14 2.04285 -0.00003 0.00000 -0.00013 -0.00013 2.04272 A15 2.11814 -0.00002 0.00000 0.00000 0.00000 2.11814 A16 2.10878 -0.00001 0.00000 -0.00016 -0.00016 2.10862 A17 2.05350 0.00000 0.00000 0.00010 0.00010 2.05360 A18 2.12089 0.00001 0.00000 0.00007 0.00007 2.12096 A19 2.14341 -0.00004 0.00000 -0.00026 -0.00026 2.14315 A20 2.11813 -0.00002 0.00000 -0.00030 -0.00030 2.11783 A21 1.96197 0.00006 0.00000 0.00103 0.00103 1.96300 A22 2.27681 -0.00003 0.00000 0.00029 0.00029 2.27710 A23 2.16379 -0.00005 0.00000 0.00037 0.00037 2.16416 A24 2.13378 -0.00009 0.00000 -0.00085 -0.00086 2.13292 A25 1.70190 0.00096 0.00000 0.00236 0.00235 1.70426 A26 1.97750 0.00014 0.00000 0.00110 0.00110 1.97860 A27 1.76056 -0.00094 0.00000 -0.01251 -0.01251 1.74805 A28 2.11442 0.00088 0.00000 0.00383 0.00382 2.11824 A29 1.98014 0.00068 0.00000 0.00678 0.00679 1.98693 D1 0.02455 -0.00004 0.00000 -0.00115 -0.00115 0.02341 D2 -3.12751 -0.00001 0.00000 -0.00187 -0.00187 -3.12938 D3 -3.12556 -0.00003 0.00000 -0.00032 -0.00032 -3.12587 D4 0.00556 0.00001 0.00000 -0.00104 -0.00104 0.00452 D5 -0.00073 -0.00002 0.00000 0.00224 0.00224 0.00151 D6 3.13452 0.00003 0.00000 0.00337 0.00337 3.13789 D7 -3.13414 -0.00004 0.00000 0.00144 0.00144 -3.13270 D8 0.00111 0.00002 0.00000 0.00258 0.00257 0.00368 D9 -0.03006 0.00007 0.00000 -0.00407 -0.00407 -0.03413 D10 -3.05375 0.00001 0.00000 0.00092 0.00092 -3.05283 D11 3.12157 0.00004 0.00000 -0.00338 -0.00337 3.11820 D12 0.09788 -0.00002 0.00000 0.00161 0.00161 0.09949 D13 0.01236 -0.00004 0.00000 0.00799 0.00799 0.02034 D14 -3.00516 -0.00016 0.00000 0.00866 0.00866 -2.99651 D15 3.03554 -0.00004 0.00000 0.00283 0.00282 3.03836 D16 0.01802 -0.00016 0.00000 0.00349 0.00349 0.02151 D17 -2.89560 -0.00008 0.00000 0.00349 0.00349 -2.89210 D18 0.10024 -0.00001 0.00000 0.00910 0.00910 0.10934 D19 1.98434 -0.00052 0.00000 -0.00492 -0.00492 1.97941 D20 0.36734 -0.00011 0.00000 0.00871 0.00871 0.37605 D21 -2.92002 -0.00003 0.00000 0.01432 0.01432 -2.90570 D22 -1.03591 -0.00054 0.00000 0.00029 0.00029 -1.03562 D23 0.01035 -0.00002 0.00000 -0.00720 -0.00720 0.00315 D24 -3.13125 -0.00007 0.00000 -0.00864 -0.00864 -3.13989 D25 3.02930 0.00013 0.00000 -0.00782 -0.00782 3.02149 D26 -0.11230 0.00007 0.00000 -0.00925 -0.00925 -0.12155 D27 -0.46819 0.00001 0.00000 -0.00322 -0.00322 -0.47141 D28 3.06546 0.00001 0.00000 -0.00494 -0.00494 3.06052 D29 2.80104 -0.00012 0.00000 -0.00257 -0.00257 2.79847 D30 0.05150 -0.00012 0.00000 -0.00429 -0.00429 0.04721 D31 -0.01686 0.00005 0.00000 0.00210 0.00210 -0.01476 D32 3.13133 -0.00001 0.00000 0.00092 0.00092 3.13225 D33 3.12475 0.00011 0.00000 0.00360 0.00360 3.12835 D34 -0.01025 0.00005 0.00000 0.00242 0.00242 -0.00783 D35 -1.78759 0.00001 0.00000 0.00576 0.00577 -1.78183 D36 -2.34762 -0.00013 0.00000 0.00283 0.00283 -2.34479 D37 0.70555 -0.00005 0.00000 -0.00804 -0.00804 0.69751 D38 2.88712 -0.00010 0.00000 -0.01187 -0.01186 2.87527 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.023861 0.001800 NO RMS Displacement 0.007081 0.001200 NO Predicted change in Energy=-9.330891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761913 0.236988 0.788232 2 6 0 -1.892333 1.228540 0.483527 3 6 0 -0.736558 0.996931 -0.377350 4 6 0 -0.510944 -0.357081 -0.875615 5 6 0 -1.476176 -1.386107 -0.497837 6 6 0 -2.546021 -1.103184 0.282407 7 1 0 -3.632211 0.409241 1.417722 8 1 0 -2.030837 2.241157 0.863443 9 1 0 -1.298544 -2.393532 -0.873034 10 1 0 -3.270329 -1.870379 0.556518 11 6 0 0.638928 -0.694178 -1.548578 12 1 0 1.220516 0.024790 -2.113649 13 1 0 0.835696 -1.714956 -1.851155 14 16 0 2.060241 -0.350616 0.260040 15 6 0 0.183566 1.988069 -0.586424 16 1 0 0.930607 1.966061 -1.372345 17 1 0 0.147756 2.930798 -0.053999 18 8 0 1.806720 1.073161 0.388325 19 8 0 1.790607 -1.423382 1.159825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457267 1.459647 0.000000 4 C 2.861497 2.503937 1.460314 0.000000 5 C 2.437526 2.823587 2.498084 1.460577 0.000000 6 C 1.448630 2.429958 2.849548 2.457484 1.354030 7 H 1.087818 2.138024 3.457235 3.948285 3.397224 8 H 2.134672 1.090372 2.182389 3.476382 3.913793 9 H 3.438152 3.913087 3.472286 2.183450 1.089601 10 H 2.180177 3.392271 3.938727 3.457641 2.136626 11 C 4.230067 3.772741 2.474587 1.374306 2.460993 12 H 4.932108 4.228968 2.791044 2.162524 3.445813 13 H 4.870240 4.642957 3.463872 2.146844 2.698955 14 S 4.886455 4.262221 3.169264 2.810827 3.762030 15 C 3.692128 2.455817 1.368464 2.462865 3.761337 16 H 4.614379 3.457917 2.169946 2.778812 4.218341 17 H 4.053658 2.710826 2.150909 3.452403 4.633553 18 O 4.661708 3.703539 2.657128 3.002449 4.196509 19 O 4.860077 4.588476 3.821961 3.252253 3.663483 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433312 2.495504 0.000000 9 H 2.134536 4.306866 5.003193 0.000000 10 H 1.090113 2.463594 4.305260 2.491032 0.000000 11 C 3.696443 5.315928 4.643455 2.664200 4.593165 12 H 4.604369 6.013929 4.934233 3.705816 5.557801 13 H 4.045042 5.929583 5.588996 2.443801 4.762403 14 S 4.667388 5.858466 4.880399 4.091309 5.550906 15 C 4.214423 4.590147 2.658900 4.634352 5.303143 16 H 4.923963 5.570230 3.720829 4.921837 6.007216 17 H 4.862367 4.776229 2.462432 5.577732 5.925144 18 O 4.867654 5.575161 4.039405 4.821997 5.871042 19 O 4.436072 5.729919 5.302840 3.823162 5.116332 11 12 13 14 15 11 C 0.000000 12 H 1.083728 0.000000 13 H 1.082709 1.801029 0.000000 14 S 2.325783 2.545676 2.796083 0.000000 15 C 2.885748 2.694837 3.967015 3.115743 0.000000 16 H 2.681978 2.098122 3.713240 3.050860 1.084539 17 H 3.951641 3.719927 5.028524 3.811023 1.083281 18 O 2.870334 2.775354 3.705638 1.451850 2.102812 19 O 3.032087 3.624616 3.172203 1.425883 4.155714 16 17 18 19 16 H 0.000000 17 H 1.811521 0.000000 18 O 2.159816 2.529551 0.000000 19 O 4.317384 4.809491 2.613082 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 2.778658 0.148981 -0.766836 2 6 0 1.935914 1.173611 -0.498307 3 6 0 0.762769 0.998531 0.352368 4 6 0 0.489661 -0.335200 0.880656 5 6 0 1.427790 -1.401985 0.541290 6 6 0 2.515593 -1.171026 -0.231200 7 1 0 3.661731 0.279137 -1.388597 8 1 0 2.110046 2.171791 -0.901080 9 1 0 1.214770 -2.393914 0.938693 10 1 0 3.219595 -1.966324 -0.476612 11 6 0 -0.678412 -0.620555 1.546160 12 1 0 -1.244941 0.129510 2.085524 13 1 0 -0.910043 -1.627062 1.871041 14 16 0 -2.065493 -0.279518 -0.289314 15 6 0 -0.129288 2.021885 0.524633 16 1 0 -0.886578 2.042045 1.300733 17 1 0 -0.057987 2.949523 -0.030255 18 8 0 -1.767067 1.132317 -0.449106 19 8 0 -1.817283 -1.382052 -1.158770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575642 0.8107604 0.6888697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634979547 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001150 -0.000331 -0.001259 Ang= -0.20 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) = -0.540825330535E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000697 -0.000001186 -0.000000403 2 6 0.000001678 0.000001327 -0.000001666 3 6 -0.000006071 -0.000002771 -0.000003625 4 6 0.000002168 0.000000023 0.000000780 5 6 0.000000561 -0.000000165 -0.000000120 6 6 0.000000194 0.000000538 0.000000990 7 1 0.000000482 -0.000000051 0.000000509 8 1 -0.000000174 -0.000000093 0.000000098 9 1 -0.000000956 0.000000387 -0.000001089 10 1 -0.000000074 0.000000008 -0.000000268 11 6 0.000003369 0.000003033 0.000007445 12 1 0.000000015 -0.000001791 0.000001610 13 1 0.000000390 0.000001726 0.000000704 14 16 -0.000004848 -0.000005454 -0.000004446 15 6 0.000019393 -0.000009329 0.000015917 16 1 -0.000003439 0.000000262 -0.000003195 17 1 -0.000004065 0.000001992 -0.000002940 18 8 -0.000006022 0.000010129 -0.000007077 19 8 -0.000001903 0.000001415 -0.000003224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019393 RMS 0.000004604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019871 RMS 0.000005411 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08371 0.00468 0.00789 0.00868 0.01098 Eigenvalues --- 0.01599 0.01712 0.01901 0.02251 0.02281 Eigenvalues --- 0.02475 0.02705 0.02906 0.03039 0.03175 Eigenvalues --- 0.03573 0.06238 0.07768 0.07937 0.08529 Eigenvalues --- 0.09512 0.10295 0.10794 0.10943 0.11159 Eigenvalues --- 0.11254 0.13735 0.14834 0.15009 0.16491 Eigenvalues --- 0.19143 0.22693 0.24837 0.26262 0.26357 Eigenvalues --- 0.26813 0.27156 0.27493 0.28024 0.28069 Eigenvalues --- 0.29468 0.40538 0.41548 0.43185 0.45887 Eigenvalues --- 0.49417 0.58563 0.63876 0.66698 0.70578 Eigenvalues --- 0.83346 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D17 D29 1 -0.65000 -0.28306 0.26950 0.25209 -0.22517 R15 R9 D30 A22 A29 1 0.19369 0.14940 0.14035 -0.13802 -0.13463 RFO step: Lambda0=1.009347315D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73751 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75959 -0.00001 0.00000 0.00003 0.00003 2.75963 R7 2.58602 0.00000 0.00000 -0.00004 -0.00004 2.58599 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59706 0.00000 0.00000 -0.00004 -0.00004 2.59702 R10 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R15 2.74360 0.00000 0.00000 -0.00004 -0.00004 2.74355 R16 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 3.97374 -0.00002 0.00000 0.00029 0.00029 3.97403 R20 4.08146 0.00000 0.00000 0.00003 0.00003 4.08149 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10317 0.00001 0.00000 0.00000 0.00000 2.10317 A9 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A10 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A11 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.14315 0.00000 0.00000 0.00003 0.00003 2.14318 A20 2.11783 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13292 A25 1.70426 -0.00002 0.00000 0.00002 0.00002 1.70428 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A27 1.74805 0.00002 0.00000 0.00011 0.00011 1.74816 A28 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A29 1.98693 -0.00001 0.00000 0.00003 0.00003 1.98695 D1 0.02341 0.00000 0.00000 -0.00004 -0.00004 0.02337 D2 -3.12938 0.00000 0.00000 -0.00002 -0.00002 -3.12941 D3 -3.12587 0.00000 0.00000 -0.00003 -0.00003 -3.12590 D4 0.00452 0.00000 0.00000 -0.00002 -0.00002 0.00450 D5 0.00151 0.00000 0.00000 0.00002 0.00002 0.00153 D6 3.13789 0.00000 0.00000 0.00004 0.00004 3.13793 D7 -3.13270 0.00000 0.00000 0.00002 0.00002 -3.13268 D8 0.00368 0.00000 0.00000 0.00003 0.00003 0.00371 D9 -0.03413 0.00000 0.00000 0.00001 0.00001 -0.03412 D10 -3.05283 0.00000 0.00000 0.00001 0.00001 -3.05282 D11 3.11820 0.00000 0.00000 -0.00001 -0.00001 3.11819 D12 0.09949 0.00000 0.00000 0.00000 0.00000 0.09949 D13 0.02034 0.00000 0.00000 0.00003 0.00003 0.02038 D14 -2.99651 0.00001 0.00000 -0.00002 -0.00002 -2.99652 D15 3.03836 0.00000 0.00000 0.00003 0.00003 3.03839 D16 0.02151 0.00000 0.00000 -0.00002 -0.00002 0.02149 D17 -2.89210 0.00001 0.00000 -0.00011 -0.00011 -2.89221 D18 0.10934 0.00000 0.00000 -0.00014 -0.00014 0.10920 D19 1.97941 0.00001 0.00000 0.00001 0.00001 1.97943 D20 0.37605 0.00001 0.00000 -0.00011 -0.00011 0.37594 D21 -2.90570 0.00000 0.00000 -0.00013 -0.00013 -2.90583 D22 -1.03562 0.00001 0.00000 0.00002 0.00002 -1.03560 D23 0.00315 0.00000 0.00000 -0.00005 -0.00005 0.00310 D24 -3.13989 0.00000 0.00000 -0.00007 -0.00007 -3.13996 D25 3.02149 -0.00001 0.00000 0.00000 0.00000 3.02149 D26 -0.12155 0.00000 0.00000 -0.00002 -0.00002 -0.12157 D27 -0.47141 0.00000 0.00000 0.00020 0.00020 -0.47121 D28 3.06052 0.00000 0.00000 0.00000 0.00000 3.06052 D29 2.79847 0.00000 0.00000 0.00015 0.00015 2.79861 D30 0.04721 0.00000 0.00000 -0.00005 -0.00005 0.04716 D31 -0.01476 0.00000 0.00000 0.00003 0.00003 -0.01473 D32 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D33 3.12835 0.00000 0.00000 0.00004 0.00004 3.12839 D34 -0.00783 0.00000 0.00000 0.00003 0.00003 -0.00780 D35 -1.78183 0.00000 0.00000 0.00017 0.00017 -1.78166 D36 -2.34479 0.00000 0.00000 0.00017 0.00017 -2.34462 D37 0.69751 0.00000 0.00000 -0.00013 -0.00013 0.69738 D38 2.87527 0.00000 0.00000 -0.00009 -0.00009 2.87518 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy= 1.814687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,18) 1.4519 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4259 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1028 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2218 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8904 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6828 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3498 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0794 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.503 -DE/DX = 0.0 ! ! A9 A(4,3,15) 121.0335 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5741 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5858 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4493 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6001 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0392 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3607 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8149 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6625 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5219 -DE/DX = 0.0 ! ! A19 A(4,11,12) 122.7934 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.3429 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4717 -DE/DX = 0.0 ! ! A22 A(18,14,19) 130.4682 -DE/DX = 0.0 ! ! A23 A(3,15,16) 123.9974 -DE/DX = 0.0 ! ! A24 A(3,15,17) 122.2071 -DE/DX = 0.0 ! ! A25 A(3,15,18) 97.6467 -DE/DX = 0.0 ! ! A26 A(16,15,17) 113.3654 -DE/DX = 0.0 ! ! A27 A(17,15,18) 100.1558 -DE/DX = 0.0 ! ! A28 A(14,18,15) 121.3661 -DE/DX = 0.0 ! ! A29 A(14,18,16) 113.8425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3411 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3006 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0993 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.2591 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0867 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7879 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4903 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2109 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9553 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.9143 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.6595 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 5.7005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1656 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6872 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 174.0855 -DE/DX = 0.0 ! ! D16 D(15,3,4,11) 1.2326 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -165.7052 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 6.2647 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 113.4121 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 21.5459 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -166.4842 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -59.3368 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1803 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.9026 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1184 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -6.9645 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -27.0097 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 175.355 -DE/DX = 0.0 ! ! D29 D(5,4,11,12) 160.3403 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 2.705 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8455 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.465 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.241 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.4486 -DE/DX = 0.0 ! ! D35 D(19,14,18,15) -102.0911 -DE/DX = 0.0 ! ! D36 D(19,14,18,16) -134.3467 -DE/DX = 0.0 ! ! D37 D(3,15,18,14) 39.9643 -DE/DX = 0.0 ! ! D38 D(17,15,18,14) 164.7406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761913 0.236988 0.788232 2 6 0 -1.892333 1.228540 0.483527 3 6 0 -0.736558 0.996931 -0.377350 4 6 0 -0.510944 -0.357081 -0.875615 5 6 0 -1.476176 -1.386107 -0.497837 6 6 0 -2.546021 -1.103184 0.282407 7 1 0 -3.632211 0.409241 1.417722 8 1 0 -2.030837 2.241157 0.863443 9 1 0 -1.298544 -2.393532 -0.873034 10 1 0 -3.270329 -1.870379 0.556518 11 6 0 0.638928 -0.694178 -1.548578 12 1 0 1.220516 0.024790 -2.113649 13 1 0 0.835696 -1.714956 -1.851155 14 16 0 2.060241 -0.350616 0.260040 15 6 0 0.183566 1.988069 -0.586424 16 1 0 0.930607 1.966061 -1.372345 17 1 0 0.147756 2.930798 -0.053999 18 8 0 1.806720 1.073161 0.388325 19 8 0 1.790607 -1.423382 1.159825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457267 1.459647 0.000000 4 C 2.861497 2.503937 1.460314 0.000000 5 C 2.437526 2.823587 2.498084 1.460577 0.000000 6 C 1.448630 2.429958 2.849548 2.457484 1.354030 7 H 1.087818 2.138024 3.457235 3.948285 3.397224 8 H 2.134672 1.090372 2.182389 3.476382 3.913793 9 H 3.438152 3.913087 3.472286 2.183450 1.089601 10 H 2.180177 3.392271 3.938727 3.457641 2.136626 11 C 4.230067 3.772741 2.474587 1.374306 2.460993 12 H 4.932108 4.228968 2.791044 2.162524 3.445813 13 H 4.870240 4.642957 3.463872 2.146844 2.698955 14 S 4.886455 4.262221 3.169264 2.810827 3.762030 15 C 3.692128 2.455817 1.368464 2.462865 3.761337 16 H 4.614379 3.457917 2.169946 2.778812 4.218341 17 H 4.053658 2.710826 2.150909 3.452403 4.633553 18 O 4.661708 3.703539 2.657128 3.002449 4.196509 19 O 4.860077 4.588476 3.821961 3.252253 3.663483 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433312 2.495504 0.000000 9 H 2.134536 4.306866 5.003193 0.000000 10 H 1.090113 2.463594 4.305260 2.491032 0.000000 11 C 3.696443 5.315928 4.643455 2.664200 4.593165 12 H 4.604369 6.013929 4.934233 3.705816 5.557801 13 H 4.045042 5.929583 5.588996 2.443801 4.762403 14 S 4.667388 5.858466 4.880399 4.091309 5.550906 15 C 4.214423 4.590147 2.658900 4.634352 5.303143 16 H 4.923963 5.570230 3.720829 4.921837 6.007216 17 H 4.862367 4.776229 2.462432 5.577732 5.925144 18 O 4.867654 5.575161 4.039405 4.821997 5.871042 19 O 4.436072 5.729919 5.302840 3.823162 5.116332 11 12 13 14 15 11 C 0.000000 12 H 1.083728 0.000000 13 H 1.082709 1.801029 0.000000 14 S 2.325783 2.545676 2.796083 0.000000 15 C 2.885748 2.694837 3.967015 3.115743 0.000000 16 H 2.681978 2.098122 3.713240 3.050860 1.084539 17 H 3.951641 3.719927 5.028524 3.811023 1.083281 18 O 2.870334 2.775354 3.705638 1.451850 2.102812 19 O 3.032087 3.624616 3.172203 1.425883 4.155714 16 17 18 19 16 H 0.000000 17 H 1.811521 0.000000 18 O 2.159816 2.529551 0.000000 19 O 4.317384 4.809491 2.613082 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 2.778658 0.148981 -0.766836 2 6 0 1.935914 1.173611 -0.498307 3 6 0 0.762769 0.998531 0.352368 4 6 0 0.489661 -0.335200 0.880656 5 6 0 1.427790 -1.401985 0.541290 6 6 0 2.515593 -1.171026 -0.231200 7 1 0 3.661731 0.279137 -1.388597 8 1 0 2.110046 2.171791 -0.901080 9 1 0 1.214770 -2.393914 0.938693 10 1 0 3.219595 -1.966324 -0.476612 11 6 0 -0.678412 -0.620555 1.546160 12 1 0 -1.244941 0.129510 2.085524 13 1 0 -0.910043 -1.627062 1.871041 14 16 0 -2.065493 -0.279518 -0.289314 15 6 0 -0.129288 2.021885 0.524633 16 1 0 -0.886578 2.042045 1.300733 17 1 0 -0.057987 2.949523 -0.030255 18 8 0 -1.767067 1.132317 -0.449106 19 8 0 -1.817283 -1.382052 -1.158770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575642 0.8107604 0.6888697 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209070 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079260 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058283 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826406 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808450 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.101415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848870 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852581 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645465 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.209070 2 C -0.079260 3 C -0.141952 4 C 0.191578 5 C -0.243032 6 C -0.058283 7 H 0.153604 8 H 0.143515 9 H 0.161787 10 H 0.142546 11 C -0.529655 12 H 0.173326 13 H 0.173594 14 S 1.191550 15 C -0.101415 16 H 0.151130 17 H 0.147419 18 O -0.645465 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055466 2 C 0.064255 3 C -0.141952 4 C 0.191578 5 C -0.081245 6 C 0.084263 11 C -0.182735 14 S 1.191550 15 C 0.197134 18 O -0.645465 19 O -0.621917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3983 Z= 2.4962 Tot= 2.8939 N-N= 3.410634979547D+02 E-N=-6.107072145922D+02 KE=-3.438850942782D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7619134055,0.2369877088,0.7 882317012|C,-1.8923330968,1.2285402046,0.4835274834|C,-0.7365576821,0. 9969308784,-0.3773504284|C,-0.5109440274,-0.3570808678,-0.8756149642|C ,-1.4761760296,-1.3861072218,-0.497837467|C,-2.5460212997,-1.103183930 7,0.2824074977|H,-3.6322108987,0.4092408424,1.4177220886|H,-2.03083666 97,2.2411565077,0.8634429193|H,-1.2985444572,-2.3935318379,-0.87303426 84|H,-3.2703287447,-1.8703789724,0.5565181992|C,0.6389275749,-0.694177 7412,-1.5485775369|H,1.220516144,0.0247900895,-2.1136490764|H,0.835695 6019,-1.7149557527,-1.85115472|S,2.0602412612,-0.3506156593,0.26004020 05|C,0.1835663871,1.9880686031,-0.5864235137|H,0.9306066782,1.96606132 77,-1.3723445436|H,0.147755673,2.9307977905,-0.0539988716|O,1.80671996 74,1.0731606423,0.3883251631|O,1.7906070238,-1.4233816113,1.1598251371 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.011e-009|RMS F=4.604e-006|Dipole=-0.1672582,0.5307801,-0.9932515|PG=C01 [X(C8H8O2S1 )]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 15:28:53 2016. 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7619134055,0.2369877088,0.7882317012 C,0,-1.8923330968,1.2285402046,0.4835274834 C,0,-0.7365576821,0.9969308784,-0.3773504284 C,0,-0.5109440274,-0.3570808678,-0.8756149642 C,0,-1.4761760296,-1.3861072218,-0.497837467 C,0,-2.5460212997,-1.1031839307,0.2824074977 H,0,-3.6322108987,0.4092408424,1.4177220886 H,0,-2.0308366697,2.2411565077,0.8634429193 H,0,-1.2985444572,-2.3935318379,-0.8730342684 H,0,-3.2703287447,-1.8703789724,0.5565181992 C,0,0.6389275749,-0.6941777412,-1.5485775369 H,0,1.220516144,0.0247900895,-2.1136490764 H,0,0.8356956019,-1.7149557527,-1.85115472 S,0,2.0602412612,-0.3506156593,0.2600402005 C,0,0.1835663871,1.9880686031,-0.5864235137 H,0,0.9306066782,1.9660613277,-1.3723445436 H,0,0.147755673,2.9307977905,-0.0539988716 O,0,1.8067199674,1.0731606423,0.3883251631 O,0,1.7906070238,-1.4233816113,1.1598251371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(14,18) 1.4519 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1028 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1598 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2218 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8864 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8904 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6828 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3498 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9644 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0794 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.503 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 121.0335 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5741 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5858 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4493 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6001 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0392 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3607 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8149 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6625 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5219 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 122.7934 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.3429 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.4717 calculate D2E/DX2 analytically ! ! A22 A(18,14,19) 130.4682 calculate D2E/DX2 analytically ! ! A23 A(3,15,16) 123.9974 calculate D2E/DX2 analytically ! ! A24 A(3,15,17) 122.2071 calculate D2E/DX2 analytically ! ! A25 A(3,15,18) 97.6467 calculate D2E/DX2 analytically ! ! A26 A(16,15,17) 113.3654 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 100.1558 calculate D2E/DX2 analytically ! ! A28 A(14,18,15) 121.3661 calculate D2E/DX2 analytically ! ! A29 A(14,18,16) 113.8425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3411 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.3006 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0993 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.2591 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0867 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7879 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4903 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2109 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9553 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.9143 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.6595 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 5.7005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1656 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6872 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 174.0855 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,11) 1.2326 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -165.7052 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 6.2647 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,18) 113.4121 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 21.5459 calculate D2E/DX2 analytically ! ! D21 D(4,3,15,17) -166.4842 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,18) -59.3368 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1803 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9026 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1184 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -6.9645 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -27.0097 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 175.355 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,12) 160.3403 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 2.705 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8455 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.465 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.241 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.4486 calculate D2E/DX2 analytically ! ! D35 D(19,14,18,15) -102.0911 calculate D2E/DX2 analytically ! ! D36 D(19,14,18,16) -134.3467 calculate D2E/DX2 analytically ! ! D37 D(3,15,18,14) 39.9643 calculate D2E/DX2 analytically ! ! D38 D(17,15,18,14) 164.7406 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 -2.761913 0.236988 0.788232 2 6 0 -1.892333 1.228540 0.483527 3 6 0 -0.736558 0.996931 -0.377350 4 6 0 -0.510944 -0.357081 -0.875615 5 6 0 -1.476176 -1.386107 -0.497837 6 6 0 -2.546021 -1.103184 0.282407 7 1 0 -3.632211 0.409241 1.417722 8 1 0 -2.030837 2.241157 0.863443 9 1 0 -1.298544 -2.393532 -0.873034 10 1 0 -3.270329 -1.870379 0.556518 11 6 0 0.638928 -0.694178 -1.548578 12 1 0 1.220516 0.024790 -2.113649 13 1 0 0.835696 -1.714956 -1.851155 14 16 0 2.060241 -0.350616 0.260040 15 6 0 0.183566 1.988069 -0.586424 16 1 0 0.930607 1.966061 -1.372345 17 1 0 0.147756 2.930798 -0.053999 18 8 0 1.806720 1.073161 0.388325 19 8 0 1.790607 -1.423382 1.159825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457267 1.459647 0.000000 4 C 2.861497 2.503937 1.460314 0.000000 5 C 2.437526 2.823587 2.498084 1.460577 0.000000 6 C 1.448630 2.429958 2.849548 2.457484 1.354030 7 H 1.087818 2.138024 3.457235 3.948285 3.397224 8 H 2.134672 1.090372 2.182389 3.476382 3.913793 9 H 3.438152 3.913087 3.472286 2.183450 1.089601 10 H 2.180177 3.392271 3.938727 3.457641 2.136626 11 C 4.230067 3.772741 2.474587 1.374306 2.460993 12 H 4.932108 4.228968 2.791044 2.162524 3.445813 13 H 4.870240 4.642957 3.463872 2.146844 2.698955 14 S 4.886455 4.262221 3.169264 2.810827 3.762030 15 C 3.692128 2.455817 1.368464 2.462865 3.761337 16 H 4.614379 3.457917 2.169946 2.778812 4.218341 17 H 4.053658 2.710826 2.150909 3.452403 4.633553 18 O 4.661708 3.703539 2.657128 3.002449 4.196509 19 O 4.860077 4.588476 3.821961 3.252253 3.663483 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433312 2.495504 0.000000 9 H 2.134536 4.306866 5.003193 0.000000 10 H 1.090113 2.463594 4.305260 2.491032 0.000000 11 C 3.696443 5.315928 4.643455 2.664200 4.593165 12 H 4.604369 6.013929 4.934233 3.705816 5.557801 13 H 4.045042 5.929583 5.588996 2.443801 4.762403 14 S 4.667388 5.858466 4.880399 4.091309 5.550906 15 C 4.214423 4.590147 2.658900 4.634352 5.303143 16 H 4.923963 5.570230 3.720829 4.921837 6.007216 17 H 4.862367 4.776229 2.462432 5.577732 5.925144 18 O 4.867654 5.575161 4.039405 4.821997 5.871042 19 O 4.436072 5.729919 5.302840 3.823162 5.116332 11 12 13 14 15 11 C 0.000000 12 H 1.083728 0.000000 13 H 1.082709 1.801029 0.000000 14 S 2.325783 2.545676 2.796083 0.000000 15 C 2.885748 2.694837 3.967015 3.115743 0.000000 16 H 2.681978 2.098122 3.713240 3.050860 1.084539 17 H 3.951641 3.719927 5.028524 3.811023 1.083281 18 O 2.870334 2.775354 3.705638 1.451850 2.102812 19 O 3.032087 3.624616 3.172203 1.425883 4.155714 16 17 18 19 16 H 0.000000 17 H 1.811521 0.000000 18 O 2.159816 2.529551 0.000000 19 O 4.317384 4.809491 2.613082 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 2.778658 0.148981 -0.766836 2 6 0 1.935914 1.173611 -0.498307 3 6 0 0.762769 0.998531 0.352368 4 6 0 0.489661 -0.335200 0.880656 5 6 0 1.427790 -1.401985 0.541290 6 6 0 2.515593 -1.171026 -0.231200 7 1 0 3.661731 0.279137 -1.388597 8 1 0 2.110046 2.171791 -0.901080 9 1 0 1.214770 -2.393914 0.938693 10 1 0 3.219595 -1.966324 -0.476612 11 6 0 -0.678412 -0.620555 1.546160 12 1 0 -1.244941 0.129510 2.085524 13 1 0 -0.910043 -1.627062 1.871041 14 16 0 -2.065493 -0.279518 -0.289314 15 6 0 -0.129288 2.021885 0.524633 16 1 0 -0.886578 2.042045 1.300733 17 1 0 -0.057987 2.949523 -0.030255 18 8 0 -1.767067 1.132317 -0.449106 19 8 0 -1.817283 -1.382052 -1.158770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575642 0.8107604 0.6888697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634979547 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual_TS.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) = -0.540825330307E-02 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209070 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079260 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058283 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826406 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808450 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.101415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848870 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852581 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645465 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.209070 2 C -0.079260 3 C -0.141952 4 C 0.191578 5 C -0.243032 6 C -0.058283 7 H 0.153604 8 H 0.143515 9 H 0.161787 10 H 0.142546 11 C -0.529655 12 H 0.173326 13 H 0.173594 14 S 1.191550 15 C -0.101415 16 H 0.151130 17 H 0.147419 18 O -0.645465 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055466 2 C 0.064255 3 C -0.141952 4 C 0.191578 5 C -0.081245 6 C 0.084263 11 C -0.182735 14 S 1.191550 15 C 0.197134 18 O -0.645465 19 O -0.621917 APT charges: 1 1 C -0.388903 2 C 0.002323 3 C -0.389398 4 C 0.421853 5 C -0.377325 6 C 0.092247 7 H 0.194635 8 H 0.161263 9 H 0.181021 10 H 0.172866 11 C -0.820333 12 H 0.186401 13 H 0.226161 14 S 1.084093 15 C 0.035544 16 H 0.133633 17 H 0.187656 18 O -0.518855 19 O -0.584892 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194268 2 C 0.163587 3 C -0.389398 4 C 0.421853 5 C -0.196304 6 C 0.265112 11 C -0.407772 14 S 1.084093 15 C 0.356833 18 O -0.518855 19 O -0.584892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3983 Z= 2.4962 Tot= 2.8939 N-N= 3.410634979547D+02 E-N=-6.107072145975D+02 KE=-3.438850942763D+01 Exact polarizability: 132.283 -0.506 127.162 -18.894 -2.745 59.995 Approx polarizability: 99.491 -5.263 124.273 -19.018 1.581 50.912 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.8715 -1.0717 -0.3732 -0.0122 1.0922 1.1365 Low frequencies --- 2.1448 63.4930 84.1490 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2426953 16.0735579 44.7114186 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.8715 63.4930 84.1490 Red. masses -- 7.0666 7.4407 5.2906 Frc consts -- 0.4641 0.0177 0.0221 IR Inten -- 32.7372 1.6160 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 8 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 13 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 14 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 15 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 16 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 17 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 18 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1786 176.8168 224.0515 Red. masses -- 6.5574 8.9236 4.8692 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6444 1.3564 19.2621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 8 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 13 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 14 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 15 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 16 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 17 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 18 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 19 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7238 295.2008 304.7770 Red. masses -- 3.9089 14.1848 9.0900 Frc consts -- 0.1357 0.7283 0.4975 IR Inten -- 0.1957 60.2118 71.0458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 2 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 5 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 7 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 8 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 13 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 14 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 15 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 16 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 17 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 18 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 19 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.8045 420.3280 434.7475 Red. masses -- 2.7523 2.6374 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3120 2.7096 9.3355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 3 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 -0.11 -0.12 4 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 0.03 -0.03 0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 0.29 0.19 0.41 8 1 0.06 0.01 0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 0.26 0.04 0.27 10 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 11 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 13 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 14 16 0.03 -0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.01 15 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 0.10 0.02 0.02 16 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 17 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 0.21 0.04 0.08 18 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 19 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0754 490.1146 558.0328 Red. masses -- 2.8211 4.8934 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1153 0.6708 1.6894 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 8 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 9 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 10 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 13 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 14 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 15 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 16 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 17 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 18 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 19 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 702.9415 711.1095 747.8566 Red. masses -- 1.1933 2.2591 1.1283 Frc consts -- 0.3474 0.6731 0.3718 IR Inten -- 23.6283 0.2180 5.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 3 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 4 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 5 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 6 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 8 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 9 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 11 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 12 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 13 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 14 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 16 1 0.46 0.23 0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 17 1 -0.36 -0.21 -0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 18 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6009 821.9288 853.9888 Red. masses -- 1.2638 5.8131 2.9229 Frc consts -- 0.4917 2.3138 1.2559 IR Inten -- 41.4757 3.1832 32.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 7 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 8 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 12 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 13 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 14 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 15 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 16 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 17 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 18 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0430 898.2442 948.7427 Red. masses -- 2.8945 1.9665 1.5130 Frc consts -- 1.3631 0.9348 0.8024 IR Inten -- 59.9269 43.4039 4.0226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 2 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 4 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 5 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 6 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 7 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 8 1 0.31 0.11 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 11 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 12 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 13 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 14 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 15 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 16 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 17 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 18 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.0009 962.0459 985.2741 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9154 2.9359 2.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 -0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 8 1 0.23 0.09 0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 9 1 0.06 0.16 0.22 0.22 0.03 0.27 0.21 0.10 0.34 10 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 11 6 0.03 -0.12 -0.02 0.00 0.03 0.01 0.01 -0.01 0.00 12 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 13 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 16 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 0.05 0.01 17 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 18 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4651 1054.7943 1106.2050 Red. masses -- 1.3557 1.2913 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2338 6.1918 5.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 8 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 9 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 11 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 12 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 13 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 14 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 16 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 17 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 18 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2180 1185.7104 1194.5100 Red. masses -- 1.3588 13.4917 1.0618 Frc consts -- 1.0907 11.1757 0.8926 IR Inten -- 6.2815 185.4141 2.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 8 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 13 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 14 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 15 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 16 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 17 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 18 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7832 1307.3439 1322.7552 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4716 20.4061 25.6564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 7 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 8 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 10 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 12 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 13 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 16 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 17 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2679 1382.5815 1446.7445 Red. masses -- 1.8928 1.9373 6.5336 Frc consts -- 2.0605 2.1818 8.0573 IR Inten -- 5.7077 10.9988 22.7725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 8 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 9 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 10 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 13 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 16 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 17 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.1328 1650.0397 1661.7917 Red. masses -- 8.4118 9.6649 9.8386 Frc consts -- 12.2962 15.5038 16.0080 IR Inten -- 116.2103 76.2071 9.7760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 5 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 7 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 8 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 10 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 13 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 14 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 16 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 17 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 18 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5280 2708.0588 2717.0857 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.1832 39.7826 50.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 13 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 17 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2743 2747.3620 2756.1448 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8443 53.2092 80.5632 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 8 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 13 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7725 2765.5174 2775.8891 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7821 IR Inten -- 212.2549 203.2907 125.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 7 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 8 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 13 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 16 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 17 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.791142225.985842619.85877 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03327 Z 0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65756 0.81076 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.6 (Joules/Mol) 82.82974 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.07 165.72 254.40 322.36 (Kelvin) 349.23 424.73 438.51 501.85 604.76 625.50 644.68 705.16 802.88 1011.37 1023.13 1076.00 1169.15 1182.57 1228.70 1286.33 1292.37 1365.03 1379.79 1384.17 1417.59 1492.68 1517.61 1591.58 1679.36 1705.97 1718.63 1831.25 1880.97 1903.15 1955.68 1989.22 2081.54 2266.26 2374.04 2390.94 2497.03 3896.29 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.775 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720190D-44 -44.142553 -101.641984 Total V=0 0.373246D+17 16.571996 38.158430 Vib (Bot) 0.932640D-58 -58.030286 -133.619671 Vib (Bot) 1 0.325101D+01 0.512019 1.178967 Vib (Bot) 2 0.244576D+01 0.388413 0.894354 Vib (Bot) 3 0.177621D+01 0.249494 0.574481 Vib (Bot) 4 0.113716D+01 0.055823 0.128537 Vib (Bot) 5 0.881339D+00 -0.054857 -0.126313 Vib (Bot) 6 0.806828D+00 -0.093219 -0.214645 Vib (Bot) 7 0.645958D+00 -0.189796 -0.437021 Vib (Bot) 8 0.622299D+00 -0.206001 -0.474335 Vib (Bot) 9 0.529358D+00 -0.276250 -0.636090 Vib (Bot) 10 0.417639D+00 -0.379199 -0.873138 Vib (Bot) 11 0.399293D+00 -0.398709 -0.918060 Vib (Bot) 12 0.383317D+00 -0.416442 -0.958893 Vib (Bot) 13 0.338267D+00 -0.470741 -1.083921 Vib (Bot) 14 0.279052D+00 -0.554315 -1.276358 Vib (V=0) 0.483351D+03 2.684263 6.180743 Vib (V=0) 1 0.378924D+01 0.578552 1.332165 Vib (V=0) 2 0.299634D+01 0.476591 1.097392 Vib (V=0) 3 0.234524D+01 0.370188 0.852389 Vib (V=0) 4 0.174223D+01 0.241106 0.555167 Vib (V=0) 5 0.151329D+01 0.179922 0.414286 Vib (V=0) 6 0.144919D+01 0.161127 0.371008 Vib (V=0) 7 0.131686D+01 0.119540 0.275251 Vib (V=0) 8 0.129828D+01 0.113369 0.261043 Vib (V=0) 9 0.122816D+01 0.089256 0.205519 Vib (V=0) 10 0.115148D+01 0.061255 0.141046 Vib (V=0) 11 0.113987D+01 0.056856 0.130915 Vib (V=0) 12 0.113003D+01 0.053088 0.122240 Vib (V=0) 13 0.110368D+01 0.042841 0.098646 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902026D+06 5.955219 13.712398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000696 -0.000001186 -0.000000402 2 6 0.000001678 0.000001327 -0.000001666 3 6 -0.000006070 -0.000002770 -0.000003625 4 6 0.000002169 0.000000023 0.000000780 5 6 0.000000560 -0.000000165 -0.000000120 6 6 0.000000194 0.000000537 0.000000990 7 1 0.000000482 -0.000000051 0.000000509 8 1 -0.000000175 -0.000000093 0.000000098 9 1 -0.000000956 0.000000387 -0.000001090 10 1 -0.000000074 0.000000008 -0.000000268 11 6 0.000003367 0.000003033 0.000007445 12 1 0.000000015 -0.000001791 0.000001611 13 1 0.000000390 0.000001726 0.000000705 14 16 -0.000004848 -0.000005455 -0.000004445 15 6 0.000019392 -0.000009329 0.000015917 16 1 -0.000003439 0.000000262 -0.000003195 17 1 -0.000004066 0.000001992 -0.000002940 18 8 -0.000006021 0.000010129 -0.000007077 19 8 -0.000001904 0.000001416 -0.000003224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019392 RMS 0.000004603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019871 RMS 0.000005411 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 --- -0.03919 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06441 0.07428 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19687 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40348 0.41843 0.44152 0.46899 Eigenvalues --- 0.49350 0.60789 0.64171 0.67696 0.70872 Eigenvalues --- 0.89997 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D17 D29 1 -0.70893 -0.30526 0.29616 0.25694 -0.23901 R20 R15 A22 R9 D30 1 -0.17501 0.14849 -0.13240 0.12597 0.11694 Angle between quadratic step and forces= 95.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010561 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75959 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.58602 0.00000 0.00000 -0.00004 -0.00004 2.58598 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59706 0.00000 0.00000 -0.00005 -0.00005 2.59701 R10 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 2.74360 0.00000 0.00000 -0.00005 -0.00005 2.74355 R16 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 3.97374 -0.00002 0.00000 0.00039 0.00039 3.97413 R20 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 A1 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10317 0.00001 0.00000 0.00000 0.00000 2.10318 A9 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A10 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A11 2.12207 -0.00001 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.14315 0.00000 0.00000 0.00004 0.00004 2.14319 A20 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A23 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A25 1.70426 -0.00002 0.00000 0.00002 0.00002 1.70428 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 1.74805 0.00002 0.00000 0.00014 0.00014 1.74819 A28 2.11824 -0.00002 0.00000 -0.00007 -0.00007 2.11817 A29 1.98693 -0.00001 0.00000 0.00005 0.00005 1.98698 D1 0.02341 0.00000 0.00000 -0.00005 -0.00005 0.02336 D2 -3.12938 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D3 -3.12587 0.00000 0.00000 -0.00005 -0.00005 -3.12592 D4 0.00452 0.00000 0.00000 -0.00003 -0.00003 0.00449 D5 0.00151 0.00000 0.00000 0.00003 0.00003 0.00155 D6 3.13789 0.00000 0.00000 0.00006 0.00006 3.13795 D7 -3.13270 0.00000 0.00000 0.00003 0.00003 -3.13267 D8 0.00368 0.00000 0.00000 0.00005 0.00005 0.00373 D9 -0.03413 0.00000 0.00000 0.00000 0.00000 -0.03413 D10 -3.05283 0.00000 0.00000 -0.00001 -0.00001 -3.05284 D11 3.11820 0.00000 0.00000 -0.00002 -0.00002 3.11818 D12 0.09949 0.00000 0.00000 -0.00003 -0.00003 0.09946 D13 0.02034 0.00000 0.00000 0.00007 0.00007 0.02041 D14 -2.99651 0.00001 0.00000 0.00002 0.00002 -2.99649 D15 3.03836 0.00000 0.00000 0.00008 0.00008 3.03844 D16 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D17 -2.89210 0.00001 0.00000 -0.00014 -0.00014 -2.89224 D18 0.10934 0.00000 0.00000 -0.00017 -0.00017 0.10917 D19 1.97941 0.00001 0.00000 0.00002 0.00002 1.97943 D20 0.37605 0.00001 0.00000 -0.00014 -0.00014 0.37590 D21 -2.90570 0.00000 0.00000 -0.00018 -0.00018 -2.90588 D22 -1.03562 0.00001 0.00000 0.00001 0.00001 -1.03562 D23 0.00315 0.00000 0.00000 -0.00009 -0.00009 0.00306 D24 -3.13989 0.00000 0.00000 -0.00011 -0.00011 -3.14000 D25 3.02149 -0.00001 0.00000 -0.00003 -0.00003 3.02145 D26 -0.12155 0.00000 0.00000 -0.00005 -0.00005 -0.12161 D27 -0.47141 0.00000 0.00000 0.00021 0.00021 -0.47120 D28 3.06052 0.00000 0.00000 0.00000 0.00000 3.06052 D29 2.79847 0.00000 0.00000 0.00016 0.00016 2.79862 D30 0.04721 0.00000 0.00000 -0.00005 -0.00005 0.04716 D31 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D32 3.13225 0.00000 0.00000 0.00001 0.00001 3.13227 D33 3.12835 0.00000 0.00000 0.00006 0.00006 3.12840 D34 -0.00783 0.00000 0.00000 0.00003 0.00003 -0.00780 D35 -1.78183 0.00000 0.00000 0.00028 0.00028 -1.78155 D36 -2.34479 0.00000 0.00000 0.00028 0.00028 -2.34452 D37 0.69751 0.00000 0.00000 -0.00023 -0.00023 0.69728 D38 2.87527 0.00000 0.00000 -0.00017 -0.00017 2.87509 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy= 1.814862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,18) 1.4519 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4259 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1028 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2218 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8904 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6828 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3498 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0794 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.503 -DE/DX = 0.0 ! ! A9 A(4,3,15) 121.0335 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5741 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5858 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4493 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6001 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0392 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3607 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8149 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6625 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5219 -DE/DX = 0.0 ! ! A19 A(4,11,12) 122.7934 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.3429 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4717 -DE/DX = 0.0 ! ! A22 A(18,14,19) 130.4682 -DE/DX = 0.0 ! ! A23 A(3,15,16) 123.9974 -DE/DX = 0.0 ! ! A24 A(3,15,17) 122.2071 -DE/DX = 0.0 ! ! A25 A(3,15,18) 97.6467 -DE/DX = 0.0 ! ! A26 A(16,15,17) 113.3654 -DE/DX = 0.0 ! ! A27 A(17,15,18) 100.1558 -DE/DX = 0.0 ! ! A28 A(14,18,15) 121.3661 -DE/DX = 0.0 ! ! A29 A(14,18,16) 113.8425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3411 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3006 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0993 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.2591 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0867 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7879 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4903 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2109 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9553 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.9143 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.6595 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 5.7005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1656 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6872 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 174.0855 -DE/DX = 0.0 ! ! D16 D(15,3,4,11) 1.2326 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -165.7052 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 6.2647 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 113.4121 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 21.5459 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -166.4842 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -59.3368 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1803 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.9026 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1184 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -6.9645 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -27.0097 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 175.355 -DE/DX = 0.0 ! ! D29 D(5,4,11,12) 160.3403 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 2.705 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8455 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.465 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.241 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.4486 -DE/DX = 0.0 ! ! D35 D(19,14,18,15) -102.0911 -DE/DX = 0.0 ! ! D36 D(19,14,18,16) -134.3467 -DE/DX = 0.0 ! ! D37 D(3,15,18,14) 39.9643 -DE/DX = 0.0 ! ! 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