Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DA_Exo_TS_OptFreq_PM6.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 -2.74693 -1.09416 -0.46904 C -1.60535 -1.54864 0.1021 C -0.60149 -0.63321 0.63842 C -0.86531 0.79417 0.52633 C -2.0947 1.22009 -0.127 C -3.00048 0.3248 -0.59092 H 0.84047 -2.16415 1.08431 H -3.5036 -1.7788 -0.85241 H -1.4051 -2.61473 0.19877 C 0.60216 -1.10956 1.09465 C 0.09634 1.71588 0.87411 H -2.26318 2.29374 -0.21752 H -3.92854 0.63922 -1.06241 H 0.88752 1.51734 1.58911 S 1.98774 -0.15504 -0.6168 O 1.44768 1.19539 -0.5095 O 3.25451 -0.6489 -0.18399 H 0.01101 2.76221 0.60205 H 1.23467 -0.56224 1.78293 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+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) 1.4466 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3725 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4559 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3767 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0028 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4584 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8102 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4942 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6956 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5744 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3781 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0371 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4945 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4817 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6526 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3195 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6894 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4868 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6441 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1115 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2405 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1288 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0179 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8532 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9116 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.2244 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7286 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.605 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.0534 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8455 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 85.1622 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5372 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 97.4992 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8255 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7743 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1988 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9888 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8614 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0714 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.263 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6281 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7949 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.314 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5675 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6889 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4077 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.4709 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9245 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.8169 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1112 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2188 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.7602 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.075 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.5907 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.0945 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8747 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8385 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.7842 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.929 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.7964 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.0686 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4636 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.487 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.648 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.2529 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2991 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8141 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4434 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4434 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -57.6629 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 65.6497 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) 178.7965 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -102.3428 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -2.746929 -1.094164 -0.469036 2 6 0 -1.605354 -1.548638 0.102098 3 6 0 -0.601494 -0.633211 0.638417 4 6 0 -0.865312 0.794168 0.526334 5 6 0 -2.094700 1.220092 -0.127000 6 6 0 -3.000477 0.324796 -0.590919 7 1 0 0.840469 -2.164150 1.084307 8 1 0 -3.503598 -1.778796 -0.852408 9 1 0 -1.405104 -2.614728 0.198770 10 6 0 0.602164 -1.109559 1.094650 11 6 0 0.096336 1.715882 0.874110 12 1 0 -2.263184 2.293737 -0.217524 13 1 0 -3.928537 0.639215 -1.062410 14 1 0 0.887520 1.517338 1.589111 15 16 0 1.987741 -0.155042 -0.616803 16 8 0 1.447678 1.195387 -0.509496 17 8 0 3.254508 -0.648900 -0.183991 18 1 0 0.011014 2.762205 0.602049 19 1 0 1.234667 -0.562236 1.782931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354966 0.000000 3 C 2.458012 1.460609 0.000000 4 C 2.845530 2.493267 1.455875 0.000000 5 C 2.428615 2.820959 2.500052 1.455902 0.000000 6 C 1.446579 2.436472 2.860798 2.455096 1.355436 7 H 4.053044 2.706592 2.149849 3.460154 4.640644 8 H 1.090066 2.137144 3.457909 3.934670 3.391834 9 H 2.135082 1.089033 2.183000 3.466878 3.909925 10 C 3.696184 2.459895 1.372534 2.469948 3.767330 11 C 4.217174 3.761495 2.461860 1.376689 2.459404 12 H 3.431492 3.911361 3.472877 2.180843 1.090548 13 H 2.180113 3.397051 3.947290 3.454195 2.139011 14 H 4.925965 4.222066 2.783135 2.173681 3.453553 15 S 4.829170 3.920365 2.916909 3.216780 4.335577 16 O 4.778955 4.150268 2.976673 2.565900 3.563054 17 O 6.024679 4.950721 3.942760 4.422660 5.666604 18 H 4.860561 4.630979 3.450411 2.155655 2.709918 19 H 4.605150 3.444402 2.164818 2.797996 4.231928 6 7 8 9 10 6 C 0.000000 7 H 4.873818 0.000000 8 H 2.178671 4.771822 0.000000 9 H 3.436514 2.455564 2.491472 0.000000 10 C 4.228184 1.081230 4.593059 2.664068 0.000000 11 C 3.697524 3.956332 5.305955 4.632989 2.878822 12 H 2.135358 5.585712 4.304327 5.000263 4.638366 13 H 1.087409 5.933858 2.464031 4.306557 5.313979 14 H 4.614240 3.716234 6.008946 4.925763 2.688216 15 S 5.011311 2.871676 5.731221 4.269264 2.400000 16 O 4.533282 3.767678 5.786060 4.812170 2.932738 17 O 6.343383 3.119639 6.884435 5.071782 2.980278 18 H 4.053790 5.018918 5.923566 5.574893 3.947489 19 H 4.935426 1.791535 5.556634 3.700092 1.083214 11 12 13 14 15 11 C 0.000000 12 H 2.663253 0.000000 13 H 4.594445 2.494930 0.000000 14 H 1.084720 3.713982 5.567411 0.000000 15 S 3.049687 4.922023 5.985963 2.978825 0.000000 16 O 2.002849 3.880994 5.433114 2.195810 1.458369 17 O 4.084828 6.253412 7.350306 3.665939 1.426857 18 H 1.084476 2.462344 4.774680 1.814455 3.728724 19 H 2.703992 4.938964 6.016488 2.117240 2.547872 16 17 18 19 16 O 0.000000 17 O 2.602303 0.000000 18 H 2.398844 4.772185 0.000000 19 H 2.896521 2.820647 3.734129 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 -2.746929 -1.094164 -0.469036 2 6 0 -1.605354 -1.548638 0.102098 3 6 0 -0.601494 -0.633211 0.638417 4 6 0 -0.865312 0.794168 0.526334 5 6 0 -2.094700 1.220092 -0.127000 6 6 0 -3.000477 0.324796 -0.590919 7 1 0 0.840469 -2.164150 1.084307 8 1 0 -3.503598 -1.778796 -0.852408 9 1 0 -1.405104 -2.614728 0.198770 10 6 0 0.602164 -1.109559 1.094650 11 6 0 0.096336 1.715882 0.874110 12 1 0 -2.263184 2.293737 -0.217524 13 1 0 -3.928537 0.639215 -1.062410 14 1 0 0.887520 1.517338 1.589111 15 16 0 1.987741 -0.155042 -0.616803 16 8 0 1.447678 1.195387 -0.509496 17 8 0 3.254508 -0.648900 -0.183991 18 1 0 0.011014 2.762205 0.602049 19 1 0 1.234667 -0.562236 1.782931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0158448 0.6904827 0.5923749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4550501443 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) = -0.355827254816E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=5.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.09D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.65D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.45D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.94D-09 Max=5.16D-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 -- -1.17039 -1.10101 -1.08261 -1.01654 -0.99018 Alpha occ. eigenvalues -- -0.90389 -0.84755 -0.77477 -0.75062 -0.71701 Alpha occ. eigenvalues -- -0.63540 -0.61216 -0.59178 -0.56572 -0.54699 Alpha occ. eigenvalues -- -0.54127 -0.52937 -0.51822 -0.51247 -0.49643 Alpha occ. eigenvalues -- -0.48084 -0.45682 -0.44759 -0.43498 -0.42973 Alpha occ. eigenvalues -- -0.39923 -0.37760 -0.34512 -0.31033 Alpha virt. eigenvalues -- -0.03517 -0.01750 0.02050 0.03127 0.04158 Alpha virt. eigenvalues -- 0.08918 0.09995 0.14104 0.14236 0.15925 Alpha virt. eigenvalues -- 0.16795 0.18099 0.18660 0.19130 0.20453 Alpha virt. eigenvalues -- 0.20630 0.20959 0.21163 0.21437 0.22157 Alpha virt. eigenvalues -- 0.22338 0.22479 0.23720 0.27452 0.28412 Alpha virt. eigenvalues -- 0.28967 0.29563 0.32643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260649 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793021 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161986 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064316 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225989 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840034 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067602 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858351 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846027 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855585 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808769 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628212 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624894 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853258 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823934 Mulliken charges: 1 1 C -0.055170 2 C -0.260649 3 C 0.206979 4 C -0.161986 5 C -0.064316 6 C -0.225989 7 H 0.175166 8 H 0.140406 9 H 0.159966 10 C -0.547774 11 C -0.067602 12 H 0.141649 13 H 0.153973 14 H 0.144415 15 S 1.191231 16 O -0.628212 17 O -0.624894 18 H 0.146742 19 H 0.176066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085236 2 C -0.100683 3 C 0.206979 4 C -0.161986 5 C 0.077333 6 C -0.072016 10 C -0.196543 11 C 0.223555 15 S 1.191231 16 O -0.628212 17 O -0.624894 APT charges: 1 1 C -0.055170 2 C -0.260649 3 C 0.206979 4 C -0.161986 5 C -0.064316 6 C -0.225989 7 H 0.175166 8 H 0.140406 9 H 0.159966 10 C -0.547774 11 C -0.067602 12 H 0.141649 13 H 0.153973 14 H 0.144415 15 S 1.191231 16 O -0.628212 17 O -0.624894 18 H 0.146742 19 H 0.176066 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085236 2 C -0.100683 3 C 0.206979 4 C -0.161986 5 C 0.077333 6 C -0.072016 10 C -0.196543 11 C 0.223555 15 S 1.191231 16 O -0.628212 17 O -0.624894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4851 Y= 0.7166 Z= -0.5277 Tot= 2.6396 N-N= 3.374550501443D+02 E-N=-6.034314930256D+02 KE=-3.431251727073D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.928 -15.564 106.937 17.295 -1.715 38.759 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 -0.000017959 0.000011327 -0.000005716 2 6 0.000022017 0.000006015 0.000006472 3 6 -0.000016106 0.000004203 0.000007373 4 6 0.000007299 0.000006856 -0.000008490 5 6 0.000017206 0.000004105 0.000005498 6 6 -0.000008347 -0.000014010 -0.000005835 7 1 0.000006063 -0.000001454 0.000005712 8 1 -0.000000868 -0.000003965 -0.000002287 9 1 0.000003736 -0.000007241 -0.000001642 10 6 0.002595072 0.001796388 -0.003213931 11 6 0.000548696 -0.000218666 -0.000555699 12 1 -0.000000689 0.000003889 0.000003798 13 1 -0.000002624 0.000002401 0.000001607 14 1 -0.000005162 -0.000000718 -0.000002512 15 16 -0.002584431 -0.001770243 0.003225258 16 8 -0.000540536 0.000184956 0.000552207 17 8 -0.000020125 0.000004408 -0.000009381 18 1 -0.000005139 0.000000092 -0.000002739 19 1 0.000001896 -0.000008341 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225258 RMS 0.000856330 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 0.012307468 RMS 0.002461995 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08359 0.00703 0.00846 0.00905 0.01118 Eigenvalues --- 0.01642 0.01983 0.02270 0.02292 0.02451 Eigenvalues --- 0.02539 0.02796 0.03045 0.03272 0.04324 Eigenvalues --- 0.04952 0.06419 0.07041 0.07886 0.08450 Eigenvalues --- 0.10270 0.10709 0.10929 0.10960 0.11180 Eigenvalues --- 0.11214 0.14188 0.14845 0.15030 0.16482 Eigenvalues --- 0.19970 0.23662 0.25810 0.26251 0.26373 Eigenvalues --- 0.26659 0.27392 0.27502 0.27955 0.28060 Eigenvalues --- 0.29302 0.40537 0.41578 0.42456 0.45488 Eigenvalues --- 0.49582 0.61781 0.63762 0.66936 0.70753 Eigenvalues --- 0.85561 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71223 0.30644 0.25809 0.21429 -0.18573 A28 R7 R9 D28 D26 1 -0.16313 0.15722 0.14067 -0.14041 -0.13648 RFO step: Lambda0=9.630483973D-04 Lambda=-1.33550349D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02748249 RMS(Int)= 0.00037805 Iteration 2 RMS(Cart)= 0.00053323 RMS(Int)= 0.00016568 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56052 0.00035 0.00000 -0.00139 -0.00139 2.55913 R2 2.73364 0.00055 0.00000 0.00275 0.00275 2.73638 R3 2.05993 0.00000 0.00000 0.00019 0.00019 2.06011 R4 2.76015 -0.00021 0.00000 0.00098 0.00098 2.76113 R5 2.05797 0.00001 0.00000 0.00044 0.00044 2.05842 R6 2.75121 -0.00209 0.00000 0.00663 0.00663 2.75784 R7 2.59371 0.00060 0.00000 -0.00102 -0.00102 2.59269 R8 2.75126 -0.00033 0.00000 0.00567 0.00567 2.75693 R9 2.60156 -0.00222 0.00000 -0.01222 -0.01222 2.58934 R10 2.56140 0.00025 0.00000 -0.00252 -0.00252 2.55888 R11 2.06084 0.00000 0.00000 0.00018 0.00018 2.06102 R12 2.05491 0.00000 0.00000 0.00052 0.00052 2.05543 R13 2.04323 0.00000 0.00000 0.00253 0.00253 2.04576 R14 2.04698 0.00000 0.00000 0.00365 0.00365 2.05063 R15 2.04982 -0.00001 0.00000 -0.00188 -0.00188 2.04795 R16 3.78484 -0.00431 0.00000 0.13975 0.13975 3.92458 R17 2.04936 0.00000 0.00000 -0.00166 -0.00166 2.04770 R18 2.75592 0.00043 0.00000 -0.00893 -0.00893 2.74699 R19 2.69637 -0.00002 0.00000 0.00221 0.00221 2.69857 A1 2.10854 0.00009 0.00000 0.00020 0.00020 2.10873 A2 2.12047 -0.00005 0.00000 0.00067 0.00067 2.12115 A3 2.05418 -0.00004 0.00000 -0.00087 -0.00087 2.05330 A4 2.12187 -0.00063 0.00000 0.00071 0.00071 2.12259 A5 2.11845 0.00033 0.00000 -0.00001 -0.00001 2.11844 A6 2.04268 0.00030 0.00000 -0.00069 -0.00069 2.04199 A7 2.05067 0.00033 0.00000 0.00032 0.00032 2.05099 A8 2.10280 0.00227 0.00000 -0.00008 -0.00008 2.10272 A9 2.12324 -0.00276 0.00000 -0.00056 -0.00057 2.12267 A10 2.06506 0.00106 0.00000 -0.00298 -0.00298 2.06208 A11 2.10643 -0.00592 0.00000 0.00404 0.00404 2.11047 A12 2.10289 0.00471 0.00000 -0.00034 -0.00035 2.10255 A13 2.12309 -0.00089 0.00000 0.00086 0.00086 2.12395 A14 2.04398 0.00044 0.00000 -0.00210 -0.00210 2.04188 A15 2.11605 0.00044 0.00000 0.00125 0.00125 2.11730 A16 2.09664 0.00000 0.00000 0.00094 0.00094 2.09758 A17 2.05980 0.00000 0.00000 -0.00141 -0.00141 2.05839 A18 2.12674 0.00000 0.00000 0.00047 0.00047 2.12721 A19 2.12776 0.00001 0.00000 -0.00132 -0.00141 2.12635 A20 2.15067 0.00001 0.00000 -0.00412 -0.00420 2.14647 A21 1.95003 -0.00001 0.00000 -0.00198 -0.00207 1.94796 A22 2.15731 -0.00052 0.00000 0.00791 0.00690 2.16421 A23 1.69390 -0.00956 0.00000 -0.02357 -0.02339 1.67052 A24 2.12660 0.00129 0.00000 0.00497 0.00465 2.13126 A25 1.48636 0.00018 0.00000 -0.05065 -0.05050 1.43586 A26 1.98160 -0.00023 0.00000 -0.00247 -0.00270 1.97890 A27 1.70168 0.00744 0.00000 0.02330 0.02334 1.72502 A28 2.24843 0.00001 0.00000 -0.00181 -0.00181 2.24662 A29 2.14282 -0.01231 0.00000 -0.01400 -0.01400 2.12881 D1 0.02092 0.00048 0.00000 -0.00062 -0.00062 0.02030 D2 3.14140 0.00093 0.00000 0.00006 0.00006 3.14145 D3 -3.12172 -0.00009 0.00000 -0.00055 -0.00055 -3.12227 D4 -0.00125 0.00035 0.00000 0.00014 0.00014 -0.00111 D5 -0.00459 -0.00037 0.00000 -0.00051 -0.00051 -0.00510 D6 3.13510 -0.00047 0.00000 -0.00057 -0.00057 3.13453 D7 3.13801 0.00019 0.00000 -0.00059 -0.00059 3.13742 D8 -0.00548 0.00009 0.00000 -0.00065 -0.00065 -0.00613 D9 -0.00991 0.00027 0.00000 0.00045 0.00045 -0.00946 D10 -3.03144 0.00191 0.00000 0.00343 0.00343 -3.02801 D11 -3.13126 -0.00016 0.00000 -0.00021 -0.00021 -3.13147 D12 0.13039 0.00149 0.00000 0.00277 0.00277 0.13316 D13 -0.01614 -0.00112 0.00000 0.00084 0.00084 -0.01530 D14 -3.01622 -0.00030 0.00000 -0.00491 -0.00491 -3.02114 D15 3.00391 -0.00241 0.00000 -0.00214 -0.00214 3.00177 D16 0.00382 -0.00160 0.00000 -0.00789 -0.00789 -0.00407 D17 -0.01327 -0.00074 0.00000 -0.01949 -0.01947 -0.03274 D18 -2.77638 -0.00074 0.00000 0.00567 0.00566 -2.77072 D19 -3.02973 0.00074 0.00000 -0.01644 -0.01643 -3.04616 D20 0.49034 0.00074 0.00000 0.00872 0.00870 0.49904 D21 0.03272 0.00127 0.00000 -0.00200 -0.00200 0.03072 D22 -3.12132 0.00084 0.00000 -0.00109 -0.00109 -3.12241 D23 3.03311 -0.00044 0.00000 0.00410 0.00409 3.03720 D24 -0.12093 -0.00087 0.00000 0.00501 0.00500 -0.11593 D25 -0.45023 -0.00048 0.00000 0.05234 0.05243 -0.39781 D26 1.10075 -0.00665 0.00000 -0.02347 -0.02351 1.07725 D27 2.90534 -0.00369 0.00000 -0.00968 -0.00972 2.89562 D28 2.83593 0.00068 0.00000 0.04666 0.04674 2.88268 D29 -1.89626 -0.00550 0.00000 -0.02914 -0.02919 -1.92546 D30 -0.09168 -0.00253 0.00000 -0.01535 -0.01540 -0.10708 D31 -0.02267 -0.00051 0.00000 0.00181 0.00181 -0.02087 D32 3.12089 -0.00041 0.00000 0.00187 0.00187 3.12277 D33 3.13188 -0.00006 0.00000 0.00088 0.00088 3.13276 D34 -0.00774 0.00004 0.00000 0.00095 0.00095 -0.00679 D35 -1.00641 0.00063 0.00000 0.01253 0.01185 -0.99455 D36 1.14580 0.00031 0.00000 0.01629 0.01707 1.16287 D37 3.12059 -0.00017 0.00000 0.00755 0.00744 3.12803 D38 -1.78622 0.00000 0.00000 -0.02818 -0.02818 -1.81440 Item Value Threshold Converged? Maximum Force 0.012307 0.000450 NO RMS Force 0.002462 0.000300 NO Maximum Displacement 0.121372 0.001800 NO RMS Displacement 0.027723 0.001200 NO Predicted change in Energy=-1.949974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737436 -1.093756 -0.475440 2 6 0 -1.592058 -1.541665 0.091506 3 6 0 -0.595327 -0.621497 0.634379 4 6 0 -0.871831 0.807914 0.533700 5 6 0 -2.109413 1.225420 -0.116284 6 6 0 -3.004849 0.325031 -0.586484 7 1 0 0.854265 -2.145955 1.076831 8 1 0 -3.488311 -1.781962 -0.864051 9 1 0 -1.381719 -2.606778 0.179820 10 6 0 0.613664 -1.090475 1.082453 11 6 0 0.072384 1.734550 0.890510 12 1 0 -2.288282 2.298216 -0.197638 13 1 0 -3.936410 0.632781 -1.056104 14 1 0 0.892390 1.533482 1.569940 15 16 0 1.979883 -0.204234 -0.601406 16 8 0 1.475195 1.156999 -0.527819 17 8 0 3.242942 -0.713127 -0.171334 18 1 0 -0.016123 2.780320 0.620861 19 1 0 1.238443 -0.541869 1.779751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354231 0.000000 3 C 2.458324 1.461127 0.000000 4 C 2.848718 2.496956 1.459386 0.000000 5 C 2.429400 2.822693 2.503409 1.458904 0.000000 6 C 1.448032 2.437254 2.862205 2.457185 1.354102 7 H 4.051787 2.705647 2.149663 3.464063 4.644683 8 H 1.090165 2.136962 3.458515 3.937910 3.391882 9 H 2.134612 1.089268 2.183203 3.470639 3.911900 10 C 3.695525 2.459829 1.371994 2.472186 3.770343 11 C 4.214288 3.760633 2.462194 1.370222 2.456234 12 H 3.432839 3.913185 3.476072 2.182244 1.090643 13 H 2.180743 3.397236 3.948896 3.456848 2.138317 14 H 4.925606 4.220756 2.780740 2.170879 3.456744 15 S 4.802105 3.876546 2.886689 3.231900 4.359082 16 O 4.776494 4.132117 2.966616 2.599464 3.608803 17 O 6.000190 4.912513 3.922993 4.443196 5.692864 18 H 4.859618 4.630696 3.450800 2.151794 2.709790 19 H 4.604137 3.444053 2.163546 2.797823 4.233959 6 7 8 9 10 6 C 0.000000 7 H 4.874951 0.000000 8 H 2.179495 4.770480 0.000000 9 H 3.437626 2.452878 2.491529 0.000000 10 C 4.228787 1.082570 4.592737 2.663733 0.000000 11 C 3.692914 3.962874 5.303102 4.633209 2.882810 12 H 2.134977 5.590217 4.304883 5.002328 4.641460 13 H 1.087685 5.934757 2.463465 4.306819 5.314716 14 H 4.615083 3.712528 6.008912 4.923998 2.683372 15 S 5.012773 2.802458 5.697311 4.205103 2.342511 16 O 4.557017 3.724239 5.778143 4.777941 2.895919 17 O 6.347048 3.052325 6.850696 5.009661 2.937256 18 H 4.051988 5.023312 5.922455 5.574961 3.948766 19 H 4.935191 1.792981 5.556053 3.699848 1.085146 11 12 13 14 15 11 C 0.000000 12 H 2.659799 0.000000 13 H 4.590602 2.495387 0.000000 14 H 1.083726 3.718310 5.569980 0.000000 15 S 3.102136 4.964123 5.992484 2.986141 0.000000 16 O 2.076800 3.946537 5.462541 2.209523 1.453644 17 O 4.143799 6.297882 7.357811 3.688412 1.428024 18 H 1.083596 2.462737 4.774179 1.811285 3.792828 19 H 2.707864 4.941047 6.016725 2.114440 2.516673 16 17 18 19 16 O 0.000000 17 O 2.597957 0.000000 18 H 2.485692 4.842856 0.000000 19 H 2.875254 2.802513 3.735493 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 -2.717647 -1.140510 -0.449566 2 6 0 -1.563639 -1.555417 0.124942 3 6 0 -0.582842 -0.605974 0.645986 4 6 0 -0.885095 0.815733 0.514830 5 6 0 -2.130860 1.196794 -0.141876 6 6 0 -3.010634 0.270514 -0.590871 7 1 0 0.894482 -2.094254 1.118833 8 1 0 -3.456581 -1.850331 -0.821846 9 1 0 -1.334096 -2.614422 0.235955 10 6 0 0.634984 -1.043381 1.101996 11 6 0 0.042824 1.766662 0.849807 12 1 0 -2.329067 2.264194 -0.246153 13 1 0 -3.948210 0.551259 -1.065414 14 1 0 0.867236 1.595112 1.531993 15 16 0 1.982769 -0.169567 -0.603079 16 8 0 1.453832 1.183683 -0.558132 17 8 0 3.255346 -0.646296 -0.164297 18 1 0 -0.064808 2.804579 0.557707 19 1 0 1.250770 -0.468664 1.786138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0142462 0.6914509 0.5923771 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3985032391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013383 -0.000022 -0.005498 Ang= 1.66 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) = -0.372382292062E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093618 0.000134505 -0.000046642 2 6 0.000144364 0.000038658 0.000111489 3 6 -0.000494683 0.000181825 -0.000046133 4 6 -0.000606827 -0.000581160 -0.000299573 5 6 0.000171053 0.000016684 0.000156579 6 6 -0.000063833 -0.000174752 -0.000032553 7 1 -0.000074379 -0.000094803 0.000123961 8 1 0.000002387 -0.000001084 -0.000000955 9 1 -0.000003248 0.000001841 -0.000001154 10 6 0.000374969 -0.000005367 -0.000078148 11 6 0.000741983 0.000121227 -0.000346251 12 1 -0.000000982 -0.000002345 -0.000002549 13 1 0.000006354 0.000000454 -0.000003330 14 1 0.000067576 0.000017542 0.000095075 15 16 0.000157235 -0.000490928 -0.000238891 16 8 -0.000216802 0.000694918 0.000209210 17 8 0.000092581 -0.000012748 0.000025753 18 1 -0.000122089 0.000174355 0.000181075 19 1 -0.000082039 -0.000018823 0.000193038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741983 RMS 0.000234454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818292 RMS 0.000180635 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.08397 0.00702 0.00840 0.00904 0.01118 Eigenvalues --- 0.01655 0.01952 0.02275 0.02286 0.02465 Eigenvalues --- 0.02600 0.02784 0.03047 0.03262 0.04324 Eigenvalues --- 0.04953 0.06417 0.07042 0.07886 0.08455 Eigenvalues --- 0.10272 0.10713 0.10941 0.10999 0.11188 Eigenvalues --- 0.11215 0.14187 0.14845 0.15029 0.16481 Eigenvalues --- 0.19982 0.23672 0.25811 0.26251 0.26372 Eigenvalues --- 0.26658 0.27393 0.27501 0.27956 0.28060 Eigenvalues --- 0.29285 0.40537 0.41583 0.42459 0.45487 Eigenvalues --- 0.49613 0.61821 0.63762 0.66952 0.70759 Eigenvalues --- 0.85880 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 0.71175 -0.30605 -0.25622 -0.21171 0.18813 A28 R7 D28 D26 R9 1 0.16244 -0.15650 0.14049 0.14007 -0.13787 RFO step: Lambda0=3.676199199D-07 Lambda=-9.85427201D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299765 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00007 0.00000 0.00009 0.00009 2.55922 R2 2.73638 -0.00014 0.00000 -0.00011 -0.00011 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76113 -0.00010 0.00000 -0.00010 -0.00010 2.76103 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75784 -0.00012 0.00000 -0.00016 -0.00016 2.75768 R7 2.59269 0.00031 0.00000 -0.00018 -0.00018 2.59252 R8 2.75693 -0.00013 0.00000 -0.00047 -0.00047 2.75646 R9 2.58934 0.00082 0.00000 0.00080 0.00080 2.59014 R10 2.55888 0.00010 0.00000 0.00019 0.00019 2.55907 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04576 0.00008 0.00000 0.00005 0.00005 2.04581 R14 2.05063 0.00007 0.00000 -0.00013 -0.00013 2.05050 R15 2.04795 0.00011 0.00000 0.00043 0.00043 2.04838 R16 3.92458 -0.00003 0.00000 -0.00136 -0.00136 3.92323 R17 2.04770 0.00013 0.00000 0.00034 0.00034 2.04804 R18 2.74699 0.00057 0.00000 0.00080 0.00080 2.74779 R19 2.69857 0.00009 0.00000 -0.00027 -0.00027 2.69831 A1 2.10873 -0.00003 0.00000 0.00006 0.00006 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05330 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00002 0.00000 -0.00013 -0.00013 2.12246 A5 2.11844 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05099 0.00002 0.00000 -0.00003 -0.00003 2.05097 A8 2.10272 -0.00005 0.00000 0.00041 0.00041 2.10313 A9 2.12267 0.00004 0.00000 -0.00025 -0.00025 2.12242 A10 2.06208 -0.00001 0.00000 0.00027 0.00027 2.06235 A11 2.11047 0.00018 0.00000 -0.00044 -0.00044 2.11002 A12 2.10255 -0.00016 0.00000 0.00048 0.00048 2.10302 A13 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12381 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04207 A15 2.11730 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A16 2.09758 -0.00003 0.00000 -0.00001 -0.00001 2.09757 A17 2.05839 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A19 2.12635 -0.00005 0.00000 -0.00008 -0.00008 2.12627 A20 2.14647 -0.00007 0.00000 0.00008 0.00008 2.14655 A21 1.94796 0.00003 0.00000 -0.00001 -0.00001 1.94795 A22 2.16421 0.00002 0.00000 0.00002 0.00002 2.16423 A23 1.67052 0.00062 0.00000 0.00270 0.00270 1.67321 A24 2.13126 -0.00004 0.00000 0.00019 0.00018 2.13143 A25 1.43586 -0.00002 0.00000 -0.00166 -0.00166 1.43419 A26 1.97890 -0.00002 0.00000 -0.00082 -0.00082 1.97808 A27 1.72502 -0.00033 0.00000 0.00306 0.00306 1.72808 A28 2.24662 -0.00006 0.00000 0.00009 0.00009 2.24671 A29 2.12881 0.00053 0.00000 -0.00081 -0.00081 2.12800 D1 0.02030 -0.00004 0.00000 -0.00017 -0.00017 0.02013 D2 3.14145 -0.00007 0.00000 -0.00011 -0.00011 3.14135 D3 -3.12227 0.00001 0.00000 -0.00007 -0.00007 -3.12233 D4 -0.00111 -0.00003 0.00000 -0.00001 -0.00001 -0.00112 D5 -0.00510 0.00003 0.00000 0.00022 0.00022 -0.00489 D6 3.13453 0.00003 0.00000 0.00022 0.00022 3.13475 D7 3.13742 -0.00001 0.00000 0.00012 0.00012 3.13755 D8 -0.00613 -0.00001 0.00000 0.00013 0.00013 -0.00600 D9 -0.00946 -0.00002 0.00000 -0.00050 -0.00050 -0.00996 D10 -3.02801 -0.00014 0.00000 -0.00166 -0.00166 -3.02967 D11 -3.13147 0.00001 0.00000 -0.00056 -0.00056 -3.13203 D12 0.13316 -0.00011 0.00000 -0.00171 -0.00171 0.13145 D13 -0.01530 0.00009 0.00000 0.00109 0.00109 -0.01421 D14 -3.02114 -0.00001 0.00000 -0.00153 -0.00152 -3.02266 D15 3.00177 0.00020 0.00000 0.00230 0.00230 3.00407 D16 -0.00407 0.00010 0.00000 -0.00031 -0.00031 -0.00438 D17 -0.03274 -0.00008 0.00000 -0.00107 -0.00107 -0.03381 D18 -2.77072 0.00023 0.00000 -0.00104 -0.00104 -2.77176 D19 -3.04616 -0.00019 0.00000 -0.00229 -0.00229 -3.04845 D20 0.49904 0.00011 0.00000 -0.00226 -0.00226 0.49679 D21 0.03072 -0.00010 0.00000 -0.00108 -0.00108 0.02964 D22 -3.12241 -0.00006 0.00000 -0.00070 -0.00070 -3.12311 D23 3.03720 0.00002 0.00000 0.00144 0.00144 3.03864 D24 -0.11593 0.00006 0.00000 0.00183 0.00183 -0.11410 D25 -0.39781 0.00001 0.00000 0.00300 0.00300 -0.39481 D26 1.07725 0.00040 0.00000 0.00280 0.00280 1.08004 D27 2.89562 0.00041 0.00000 0.00837 0.00837 2.90399 D28 2.88268 -0.00010 0.00000 0.00035 0.00035 2.88302 D29 -1.92546 0.00029 0.00000 0.00014 0.00014 -1.92531 D30 -0.10708 0.00030 0.00000 0.00571 0.00571 -0.10137 D31 -0.02087 0.00004 0.00000 0.00043 0.00043 -0.02044 D32 3.12277 0.00004 0.00000 0.00042 0.00042 3.12319 D33 3.13276 0.00000 0.00000 0.00002 0.00002 3.13278 D34 -0.00679 0.00000 0.00000 0.00002 0.00002 -0.00678 D35 -0.99455 0.00007 0.00000 0.00424 0.00425 -0.99031 D36 1.16287 0.00002 0.00000 0.00395 0.00395 1.16682 D37 3.12803 0.00003 0.00000 0.00268 0.00267 3.13070 D38 -1.81440 -0.00002 0.00000 -0.00438 -0.00438 -1.81878 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.012022 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-4.743335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737987 -1.094139 -0.475354 2 6 0 -1.592875 -1.542310 0.092036 3 6 0 -0.595833 -0.622207 0.634305 4 6 0 -0.871416 0.807178 0.531937 5 6 0 -2.108826 1.224979 -0.117624 6 6 0 -3.004762 0.324642 -0.587255 7 1 0 0.851654 -2.146850 1.082439 8 1 0 -3.489126 -1.782257 -0.863599 9 1 0 -1.383102 -2.607456 0.181061 10 6 0 0.612218 -1.091064 1.084749 11 6 0 0.073249 1.733478 0.890053 12 1 0 -2.287260 2.297789 -0.199626 13 1 0 -3.936182 0.632576 -1.056988 14 1 0 0.893487 1.531323 1.569247 15 16 0 1.981565 -0.200580 -0.604905 16 8 0 1.478998 1.161627 -0.526623 17 8 0 3.244052 -0.712897 -0.177696 18 1 0 -0.017436 2.780709 0.626126 19 1 0 1.236991 -0.541143 1.780908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354279 0.000000 3 C 2.458229 1.461075 0.000000 4 C 2.848461 2.496821 1.459304 0.000000 5 C 2.429428 2.822774 2.503326 1.458653 0.000000 6 C 1.447974 2.437288 2.862110 2.456949 1.354202 7 H 4.052215 2.705936 2.149553 3.463857 4.644763 8 H 1.090161 2.136956 3.458407 3.937652 3.391928 9 H 2.134648 1.089250 2.183216 3.470542 3.911961 10 C 3.695647 2.459988 1.371902 2.471861 3.770124 11 C 4.214593 3.760796 2.462180 1.370646 2.456712 12 H 3.432835 3.913260 3.476025 2.182137 1.090635 13 H 2.180713 3.397274 3.948782 3.456582 2.138358 14 H 4.925550 4.220352 2.780267 2.171470 3.457349 15 S 4.805144 3.881056 2.890743 3.232258 4.359009 16 O 4.782684 4.138891 2.972329 2.602044 3.611617 17 O 6.001562 4.914931 3.925849 4.444242 5.693178 18 H 4.860977 4.632036 3.451731 2.152435 2.710603 19 H 4.604017 3.444237 2.163449 2.797013 4.232978 6 7 8 9 10 6 C 0.000000 7 H 4.875254 0.000000 8 H 2.179449 4.770993 0.000000 9 H 3.437628 2.453319 2.491507 0.000000 10 C 4.228755 1.082598 4.592912 2.664094 0.000000 11 C 3.693428 3.962306 5.303415 4.633285 2.882088 12 H 2.135035 5.590285 4.304895 5.002385 4.641220 13 H 1.087665 5.935127 2.463468 4.306830 5.314689 14 H 4.615509 3.710484 6.008815 4.923353 2.681560 15 S 5.013944 2.812792 5.700622 4.210912 2.350108 16 O 4.561615 3.732112 5.784658 4.785229 2.902145 17 O 6.347591 3.060675 6.851985 5.012845 2.943354 18 H 4.053230 5.024378 5.923898 5.576329 3.949357 19 H 4.934597 1.792941 5.556075 3.700546 1.085076 11 12 13 14 15 11 C 0.000000 12 H 2.660423 0.000000 13 H 4.591131 2.495385 0.000000 14 H 1.083956 3.719346 5.570508 0.000000 15 S 3.101153 4.962758 5.993184 2.985020 0.000000 16 O 2.076082 3.947467 5.466750 2.207300 1.454066 17 O 4.144735 6.297629 7.357935 3.689647 1.427883 18 H 1.083778 2.463164 4.775344 1.811138 3.794671 19 H 2.705886 4.939878 6.016061 2.111377 2.522395 16 17 18 19 16 O 0.000000 17 O 2.598270 0.000000 18 H 2.487885 4.846516 0.000000 19 H 2.877967 2.809612 3.733873 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 -2.719714 -1.138069 -0.451678 2 6 0 -1.566914 -1.555106 0.123824 3 6 0 -0.585145 -0.607359 0.645977 4 6 0 -0.884742 0.814772 0.514249 5 6 0 -2.129365 1.198196 -0.142691 6 6 0 -3.010332 0.273411 -0.592725 7 1 0 0.887989 -2.097886 1.124289 8 1 0 -3.459421 -1.846595 -0.824878 9 1 0 -1.339239 -2.614507 0.234720 10 6 0 0.630866 -1.046444 1.104929 11 6 0 0.044447 1.764014 0.852209 12 1 0 -2.325830 2.265931 -0.246754 13 1 0 -3.947060 0.555869 -1.067881 14 1 0 0.868354 1.589779 1.534690 15 16 0 1.984098 -0.168366 -0.604090 16 8 0 1.458781 1.186551 -0.553605 17 8 0 3.255253 -0.650465 -0.167518 18 1 0 -0.063957 2.803876 0.566710 19 1 0 1.246721 -0.471798 1.788958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116835 0.6907934 0.5919415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3174245225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000726 0.000190 0.000432 Ang= -0.10 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) = -0.372761281841E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000538 -0.000000577 0.000001335 2 6 -0.000002044 -0.000003129 -0.000004731 3 6 0.000043802 0.000001003 -0.000015186 4 6 -0.000013189 0.000022569 0.000022175 5 6 0.000000578 -0.000005474 0.000000388 6 6 0.000001504 -0.000000245 -0.000000191 7 1 0.000018854 0.000025667 -0.000029408 8 1 0.000000274 0.000000004 0.000000100 9 1 0.000000568 -0.000000006 -0.000000344 10 6 0.000010366 0.000032595 -0.000015929 11 6 0.000054894 -0.000000950 -0.000034984 12 1 -0.000000462 -0.000000292 0.000000009 13 1 -0.000000156 0.000000271 0.000000426 14 1 -0.000015404 0.000000439 0.000005136 15 16 -0.000056382 -0.000034976 0.000064947 16 8 -0.000007751 -0.000027632 0.000043853 17 8 -0.000018882 0.000000981 0.000000414 18 1 -0.000025259 -0.000002388 -0.000007328 19 1 0.000008152 -0.000007861 -0.000030683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064947 RMS 0.000020814 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 0.000297848 RMS 0.000069083 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07974 0.00422 0.00728 0.00896 0.01115 Eigenvalues --- 0.01661 0.01681 0.02188 0.02280 0.02383 Eigenvalues --- 0.02632 0.02770 0.03046 0.03257 0.04328 Eigenvalues --- 0.04954 0.06453 0.07043 0.07891 0.08471 Eigenvalues --- 0.10280 0.10721 0.10945 0.11122 0.11211 Eigenvalues --- 0.11328 0.14190 0.14845 0.15028 0.16481 Eigenvalues --- 0.20029 0.23777 0.25826 0.26252 0.26373 Eigenvalues --- 0.26660 0.27397 0.27501 0.27963 0.28060 Eigenvalues --- 0.29256 0.40538 0.41591 0.42504 0.45486 Eigenvalues --- 0.49677 0.62000 0.63762 0.66974 0.70780 Eigenvalues --- 0.86900 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A28 1 -0.72992 0.29375 0.25034 0.21408 -0.16371 D25 R7 R9 D28 R6 1 -0.16371 0.15463 0.13847 -0.13687 -0.13566 RFO step: Lambda0=5.828966576D-07 Lambda=-1.11880613D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150445 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55917 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76103 0.00000 0.00000 0.00005 0.00005 2.76108 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75768 -0.00005 0.00000 0.00015 0.00015 2.75784 R7 2.59252 -0.00001 0.00000 -0.00010 -0.00010 2.59242 R8 2.75646 -0.00001 0.00000 0.00012 0.00012 2.75657 R9 2.59014 -0.00007 0.00000 -0.00025 -0.00025 2.58989 R10 2.55907 0.00001 0.00000 -0.00006 -0.00006 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05050 R15 2.04838 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R16 3.92323 -0.00011 0.00000 0.00315 0.00315 3.92638 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74779 0.00000 0.00000 -0.00026 -0.00026 2.74753 R19 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 -0.00002 0.00000 0.00001 0.00001 2.12247 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05097 0.00001 0.00000 0.00003 0.00003 2.05100 A8 2.10313 0.00006 0.00000 -0.00008 -0.00008 2.10304 A9 2.12242 -0.00007 0.00000 0.00006 0.00006 2.12248 A10 2.06235 0.00003 0.00000 -0.00012 -0.00012 2.06223 A11 2.11002 -0.00018 0.00000 0.00018 0.00018 2.11020 A12 2.10302 0.00014 0.00000 -0.00001 -0.00001 2.10301 A13 2.12381 -0.00002 0.00000 0.00006 0.00006 2.12386 A14 2.04207 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12627 0.00001 0.00000 0.00014 0.00014 2.12641 A20 2.14655 0.00002 0.00000 0.00011 0.00011 2.14666 A21 1.94795 -0.00001 0.00000 -0.00002 -0.00002 1.94793 A22 2.16423 -0.00003 0.00000 0.00033 0.00033 2.16455 A23 1.67321 -0.00028 0.00000 -0.00018 -0.00018 1.67303 A24 2.13143 0.00002 0.00000 -0.00033 -0.00033 2.13110 A25 1.43419 0.00001 0.00000 -0.00203 -0.00203 1.43216 A26 1.97808 0.00001 0.00000 0.00005 0.00005 1.97813 A27 1.72808 0.00023 0.00000 0.00198 0.00198 1.73006 A28 2.24671 0.00001 0.00000 0.00035 0.00035 2.24706 A29 2.12800 -0.00030 0.00000 0.00029 0.00029 2.12828 D1 0.02013 0.00002 0.00000 0.00013 0.00013 0.02027 D2 3.14135 0.00003 0.00000 0.00022 0.00022 3.14157 D3 -3.12233 0.00000 0.00000 0.00003 0.00003 -3.12230 D4 -0.00112 0.00001 0.00000 0.00012 0.00012 -0.00100 D5 -0.00489 -0.00001 0.00000 0.00004 0.00004 -0.00485 D6 3.13475 -0.00001 0.00000 -0.00001 -0.00001 3.13474 D7 3.13755 0.00001 0.00000 0.00014 0.00014 3.13768 D8 -0.00600 0.00000 0.00000 0.00009 0.00009 -0.00591 D9 -0.00996 0.00001 0.00000 -0.00026 -0.00026 -0.01022 D10 -3.02967 0.00005 0.00000 -0.00033 -0.00033 -3.03000 D11 -3.13203 -0.00001 0.00000 -0.00034 -0.00034 -3.13237 D12 0.13145 0.00004 0.00000 -0.00041 -0.00041 0.13104 D13 -0.01421 -0.00003 0.00000 0.00021 0.00021 -0.01399 D14 -3.02266 0.00000 0.00000 -0.00020 -0.00020 -3.02286 D15 3.00407 -0.00007 0.00000 0.00027 0.00027 3.00434 D16 -0.00438 -0.00004 0.00000 -0.00015 -0.00015 -0.00453 D17 -0.03381 0.00001 0.00000 0.00002 0.00002 -0.03379 D18 -2.77176 -0.00004 0.00000 -0.00065 -0.00065 -2.77241 D19 -3.04845 0.00006 0.00000 -0.00005 -0.00005 -3.04850 D20 0.49679 0.00000 0.00000 -0.00072 -0.00072 0.49607 D21 0.02964 0.00004 0.00000 -0.00005 -0.00005 0.02959 D22 -3.12311 0.00003 0.00000 -0.00001 -0.00001 -3.12311 D23 3.03864 -0.00002 0.00000 0.00038 0.00038 3.03902 D24 -0.11410 -0.00003 0.00000 0.00042 0.00042 -0.11368 D25 -0.39481 -0.00003 0.00000 0.00121 0.00121 -0.39359 D26 1.08004 -0.00020 0.00000 -0.00135 -0.00135 1.07869 D27 2.90399 -0.00011 0.00000 0.00084 0.00084 2.90482 D28 2.88302 0.00001 0.00000 0.00079 0.00079 2.88382 D29 -1.92531 -0.00016 0.00000 -0.00177 -0.00177 -1.92708 D30 -0.10137 -0.00007 0.00000 0.00042 0.00042 -0.10095 D31 -0.02044 -0.00002 0.00000 -0.00008 -0.00008 -0.02052 D32 3.12319 -0.00001 0.00000 -0.00003 -0.00003 3.12316 D33 3.13278 0.00000 0.00000 -0.00013 -0.00013 3.13265 D34 -0.00678 0.00000 0.00000 -0.00008 -0.00008 -0.00685 D35 -0.99031 0.00002 0.00000 0.00339 0.00339 -0.98692 D36 1.16682 0.00002 0.00000 0.00367 0.00367 1.17050 D37 3.13070 0.00002 0.00000 0.00332 0.00332 3.13402 D38 -1.81878 0.00002 0.00000 -0.00378 -0.00378 -1.82256 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008652 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-2.679822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737493 -1.094212 -0.475587 2 6 0 -1.592203 -1.542034 0.091668 3 6 0 -0.595543 -0.621646 0.634229 4 6 0 -0.871562 0.807749 0.532010 5 6 0 -2.109214 1.225110 -0.117513 6 6 0 -3.004811 0.324517 -0.587214 7 1 0 0.852304 -2.145945 1.082505 8 1 0 -3.488352 -1.782534 -0.864017 9 1 0 -1.381913 -2.607115 0.180311 10 6 0 0.612481 -1.090253 1.084847 11 6 0 0.072429 1.734377 0.890546 12 1 0 -2.288040 2.297866 -0.199434 13 1 0 -3.936373 0.632163 -1.056869 14 1 0 0.893220 1.532580 1.569113 15 16 0 1.980767 -0.202170 -0.604591 16 8 0 1.480963 1.160838 -0.525126 17 8 0 3.242770 -0.717475 -0.179619 18 1 0 -0.019360 2.781660 0.627196 19 1 0 1.237337 -0.540079 1.780737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458243 1.461101 0.000000 4 C 2.848579 2.496939 1.459386 0.000000 5 C 2.429446 2.822790 2.503362 1.458716 0.000000 6 C 1.448003 2.437285 2.862119 2.457016 1.354172 7 H 4.052213 2.705934 2.149581 3.463967 4.644851 8 H 1.090163 2.136950 3.458431 3.937772 3.391933 9 H 2.134636 1.089255 2.183233 3.470655 3.911983 10 C 3.695578 2.459907 1.371849 2.471927 3.770172 11 C 4.214605 3.760861 2.462261 1.370513 2.456644 12 H 3.432850 3.913280 3.476074 2.182170 1.090640 13 H 2.180728 3.397264 3.948797 3.456650 2.138337 14 H 4.925739 4.220595 2.780488 2.171501 3.457434 15 S 4.803577 3.878933 2.889291 3.232272 4.359164 16 O 4.783626 4.138877 2.972075 2.603187 3.613814 17 O 5.999423 4.912276 3.924816 4.445274 5.693964 18 H 4.860737 4.631950 3.451743 2.152123 2.710153 19 H 4.604056 3.444295 2.163466 2.797038 4.233043 6 7 8 9 10 6 C 0.000000 7 H 4.875293 0.000000 8 H 2.179472 4.770986 0.000000 9 H 3.437639 2.453234 2.491513 0.000000 10 C 4.228731 1.082593 4.592837 2.663957 0.000000 11 C 3.693357 3.962569 5.303425 4.633368 2.882350 12 H 2.135003 5.590401 4.304890 5.002410 4.641308 13 H 1.087671 5.935169 2.463469 4.306832 5.314672 14 H 4.615605 3.710796 6.009016 4.923624 2.681898 15 S 5.013351 2.810334 5.698782 4.208022 2.348424 16 O 4.563492 3.730215 5.785532 4.784472 2.900635 17 O 6.346980 3.057419 6.849143 5.008791 2.942152 18 H 4.052809 5.024779 5.923638 5.576303 3.949731 19 H 4.934627 1.792926 5.556128 3.700605 1.085080 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591056 2.495348 0.000000 14 H 1.083915 3.719386 5.570592 0.000000 15 S 3.102806 4.963571 5.992763 2.986152 0.000000 16 O 2.077750 3.950227 5.468983 2.206687 1.453929 17 O 4.148241 6.299407 7.357390 3.693399 1.427863 18 H 1.083781 2.462577 4.774872 1.811135 3.797506 19 H 2.706031 4.939969 6.016098 2.111662 2.521241 16 17 18 19 16 O 0.000000 17 O 2.598345 0.000000 18 H 2.491161 4.851432 0.000000 19 H 2.875669 2.810022 3.734153 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 -2.718262 -1.140257 -0.450713 2 6 0 -1.564994 -1.555364 0.125195 3 6 0 -0.584370 -0.605951 0.646547 4 6 0 -0.885498 0.815795 0.513258 5 6 0 -2.130620 1.197028 -0.144147 6 6 0 -3.010508 0.270774 -0.593182 7 1 0 0.890249 -2.094413 1.126838 8 1 0 -3.457119 -1.850002 -0.823280 9 1 0 -1.335990 -2.614391 0.236982 10 6 0 0.631928 -1.043293 1.106246 11 6 0 0.042262 1.766485 0.850540 12 1 0 -2.328297 2.264426 -0.249411 13 1 0 -3.947569 0.551652 -1.068632 14 1 0 0.866818 1.594054 1.532630 15 16 0 1.983540 -0.168624 -0.603489 16 8 0 1.459922 1.186822 -0.553481 17 8 0 3.254615 -0.652262 -0.168454 18 1 0 -0.068037 2.805966 0.564372 19 1 0 1.247385 -0.467107 1.789342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110201 0.6909623 0.5919827 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3177306642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000616 0.000010 -0.000207 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372766639612E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000736 0.000000742 -0.000004505 2 6 0.000002522 0.000000983 0.000001266 3 6 -0.000013825 0.000002146 -0.000009864 4 6 -0.000014242 -0.000010988 0.000025735 5 6 0.000001444 0.000001340 -0.000003719 6 6 -0.000000334 -0.000000505 -0.000000537 7 1 -0.000004101 -0.000008902 0.000001980 8 1 -0.000000494 0.000000118 0.000000606 9 1 -0.000002384 -0.000000219 0.000004948 10 6 0.000004414 -0.000008957 0.000003250 11 6 -0.000008324 0.000014458 0.000026773 12 1 -0.000000825 0.000000113 0.000002707 13 1 -0.000000244 -0.000000260 0.000000078 14 1 -0.000007075 -0.000006445 0.000007729 15 16 0.000039328 0.000013931 -0.000040320 16 8 -0.000016008 0.000008351 -0.000018330 17 8 0.000003926 -0.000002587 0.000010617 18 1 0.000023229 -0.000002822 -0.000026439 19 1 -0.000007745 -0.000000499 0.000018024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040320 RMS 0.000012225 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 0.000127572 RMS 0.000026566 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.08723 0.00611 0.00745 0.00893 0.01115 Eigenvalues --- 0.01643 0.01929 0.02247 0.02277 0.02415 Eigenvalues --- 0.02561 0.02780 0.03044 0.03265 0.04323 Eigenvalues --- 0.04954 0.06453 0.07048 0.07903 0.08474 Eigenvalues --- 0.10282 0.10721 0.10945 0.11127 0.11211 Eigenvalues --- 0.11347 0.14190 0.14845 0.15029 0.16481 Eigenvalues --- 0.20036 0.23894 0.25847 0.26252 0.26376 Eigenvalues --- 0.26669 0.27400 0.27502 0.27965 0.28060 Eigenvalues --- 0.29334 0.40541 0.41591 0.42537 0.45488 Eigenvalues --- 0.49688 0.62070 0.63762 0.66976 0.70788 Eigenvalues --- 0.87160 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.73796 0.28271 0.23890 0.21246 -0.17283 A28 R7 D28 R9 R6 1 -0.15932 0.15322 -0.13998 0.13756 -0.13487 RFO step: Lambda0=6.488121569D-08 Lambda=-3.04331057D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068405 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00002 0.00000 -0.00001 -0.00001 2.75783 R7 2.59242 0.00001 0.00000 0.00001 0.00001 2.59243 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00003 0.00000 0.00005 0.00005 2.58995 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05050 0.00001 0.00000 -0.00001 -0.00001 2.05050 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92638 0.00005 0.00000 -0.00058 -0.00058 3.92580 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74753 0.00001 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05100 0.00000 0.00000 -0.00002 -0.00002 2.05098 A8 2.10304 -0.00002 0.00000 -0.00002 -0.00002 2.10302 A9 2.12248 0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 A11 2.11020 0.00006 0.00000 -0.00005 -0.00005 2.11015 A12 2.10301 -0.00005 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12641 -0.00001 0.00000 -0.00004 -0.00004 2.12637 A20 2.14666 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A21 1.94793 0.00000 0.00000 0.00004 0.00004 1.94797 A22 2.16455 0.00000 0.00000 -0.00017 -0.00017 2.16438 A23 1.67303 0.00011 0.00000 0.00000 0.00000 1.67303 A24 2.13110 -0.00001 0.00000 0.00011 0.00011 2.13121 A25 1.43216 0.00000 0.00000 0.00083 0.00083 1.43299 A26 1.97813 0.00000 0.00000 0.00010 0.00010 1.97823 A27 1.73006 -0.00010 0.00000 -0.00113 -0.00113 1.72894 A28 2.24706 -0.00001 0.00000 -0.00013 -0.00013 2.24693 A29 2.12828 0.00013 0.00000 -0.00003 -0.00003 2.12825 D1 0.02027 -0.00001 0.00000 -0.00013 -0.00013 0.02013 D2 3.14157 -0.00001 0.00000 -0.00023 -0.00023 3.14134 D3 -3.12230 0.00000 0.00000 -0.00004 -0.00004 -3.12234 D4 -0.00100 0.00000 0.00000 -0.00013 -0.00013 -0.00113 D5 -0.00485 0.00000 0.00000 -0.00001 -0.00001 -0.00485 D6 3.13474 0.00000 0.00000 0.00005 0.00005 3.13479 D7 3.13768 0.00000 0.00000 -0.00010 -0.00010 3.13758 D8 -0.00591 0.00000 0.00000 -0.00004 -0.00004 -0.00596 D9 -0.01022 0.00000 0.00000 0.00019 0.00019 -0.01003 D10 -3.03000 -0.00002 0.00000 0.00022 0.00022 -3.02978 D11 -3.13237 0.00000 0.00000 0.00028 0.00028 -3.13209 D12 0.13104 -0.00001 0.00000 0.00031 0.00031 0.13135 D13 -0.01399 0.00001 0.00000 -0.00011 -0.00011 -0.01411 D14 -3.02286 0.00001 0.00000 0.00036 0.00036 -3.02251 D15 3.00434 0.00002 0.00000 -0.00014 -0.00014 3.00420 D16 -0.00453 0.00002 0.00000 0.00033 0.00033 -0.00420 D17 -0.03379 0.00000 0.00000 0.00018 0.00018 -0.03361 D18 -2.77241 0.00002 0.00000 0.00028 0.00028 -2.77213 D19 -3.04850 -0.00001 0.00000 0.00021 0.00021 -3.04828 D20 0.49607 0.00001 0.00000 0.00032 0.00032 0.49638 D21 0.02959 -0.00001 0.00000 -0.00002 -0.00002 0.02957 D22 -3.12311 -0.00001 0.00000 -0.00008 -0.00008 -3.12319 D23 3.03902 0.00000 0.00000 -0.00049 -0.00049 3.03853 D24 -0.11368 0.00000 0.00000 -0.00055 -0.00055 -0.11422 D25 -0.39359 -0.00001 0.00000 -0.00076 -0.00076 -0.39436 D26 1.07869 0.00007 0.00000 0.00022 0.00022 1.07892 D27 2.90482 0.00001 0.00000 -0.00112 -0.00112 2.90371 D28 2.88382 -0.00001 0.00000 -0.00028 -0.00028 2.88353 D29 -1.92708 0.00006 0.00000 0.00070 0.00070 -1.92638 D30 -0.10095 0.00001 0.00000 -0.00064 -0.00064 -0.10159 D31 -0.02052 0.00000 0.00000 0.00008 0.00008 -0.02044 D32 3.12316 0.00000 0.00000 0.00002 0.00002 3.12318 D33 3.13265 0.00000 0.00000 0.00014 0.00014 3.13280 D34 -0.00685 0.00000 0.00000 0.00008 0.00008 -0.00677 D35 -0.98692 -0.00001 0.00000 -0.00166 -0.00166 -0.98858 D36 1.17050 -0.00002 0.00000 -0.00182 -0.00182 1.16868 D37 3.13402 -0.00001 0.00000 -0.00152 -0.00152 3.13251 D38 -1.82256 0.00002 0.00000 0.00226 0.00226 -1.82030 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003445 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-1.197251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737639 -1.094153 -0.475575 2 6 0 -1.592428 -1.542090 0.091750 3 6 0 -0.595651 -0.621815 0.634295 4 6 0 -0.871601 0.807597 0.532191 5 6 0 -2.109206 1.225091 -0.117323 6 6 0 -3.004840 0.324599 -0.587153 7 1 0 0.852149 -2.146272 1.082100 8 1 0 -3.488561 -1.782399 -0.864017 9 1 0 -1.382327 -2.607196 0.180546 10 6 0 0.612386 -1.090565 1.084742 11 6 0 0.072680 1.734120 0.890336 12 1 0 -2.287991 2.297866 -0.199079 13 1 0 -3.936360 0.632342 -1.056822 14 1 0 0.893289 1.532226 1.569093 15 16 0 1.981283 -0.201769 -0.604693 16 8 0 1.480133 1.160804 -0.526050 17 8 0 3.243361 -0.715652 -0.178190 18 1 0 -0.018484 2.781265 0.626222 19 1 0 1.237213 -0.540603 1.780817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848569 2.496920 1.459381 0.000000 5 C 2.429438 2.822776 2.503366 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457015 1.354174 7 H 4.052145 2.705879 2.149563 3.463966 4.644817 8 H 1.090162 2.136951 3.458442 3.937760 3.391927 9 H 2.134634 1.089255 2.183228 3.470635 3.911969 10 C 3.695574 2.459901 1.371854 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370540 2.456646 12 H 3.432846 3.913267 3.476070 2.182159 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925665 4.220516 2.780410 2.171427 3.457356 15 S 4.804295 3.879808 2.890004 3.232689 4.359537 16 O 4.782989 4.138592 2.972038 2.602937 3.613107 17 O 6.000339 4.913321 3.925169 4.444980 5.693871 18 H 4.860723 4.631885 3.451686 2.152212 2.710287 19 H 4.604039 3.444241 2.163446 2.797107 4.233100 6 7 8 9 10 6 C 0.000000 7 H 4.875240 0.000000 8 H 2.179468 4.770905 0.000000 9 H 3.437634 2.453188 2.491510 0.000000 10 C 4.228741 1.082594 4.592827 2.663947 0.000000 11 C 3.693353 3.962549 5.303404 4.633343 2.882347 12 H 2.135008 5.590372 4.304890 5.002397 4.641320 13 H 1.087670 5.935108 2.463468 4.306828 5.314678 14 H 4.615536 3.710823 6.008941 4.923546 2.681891 15 S 5.013860 2.810927 5.699547 4.209103 2.349049 16 O 4.562670 3.730585 5.784858 4.784430 2.901086 17 O 6.347393 3.058251 6.850334 5.010351 2.942378 18 H 4.052877 5.024584 5.923620 5.576217 3.949596 19 H 4.934660 1.792946 5.556091 3.700495 1.085075 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083915 3.719299 5.570524 0.000000 15 S 3.102507 4.963809 5.993219 2.985937 0.000000 16 O 2.077442 3.949503 5.468034 2.207252 1.453940 17 O 4.146849 6.299015 7.357818 3.691720 1.427873 18 H 1.083780 2.462815 4.774962 1.811197 3.796408 19 H 2.706189 4.940036 6.016133 2.111807 2.521727 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.489874 4.849241 0.000000 19 H 2.876705 2.809445 3.734256 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 -2.718733 -1.139547 -0.451122 2 6 0 -1.565613 -1.555284 0.124631 3 6 0 -0.584631 -0.606434 0.646342 4 6 0 -0.885370 0.815460 0.513799 5 6 0 -2.130388 1.197399 -0.143382 6 6 0 -3.010545 0.271638 -0.592915 7 1 0 0.889622 -2.095612 1.125455 8 1 0 -3.457832 -1.848886 -0.823982 9 1 0 -1.337034 -2.614436 0.236100 10 6 0 0.631600 -1.044402 1.105632 11 6 0 0.042912 1.765681 0.851069 12 1 0 -2.327785 2.264911 -0.248008 13 1 0 -3.947522 0.553035 -1.068220 14 1 0 0.867277 1.592669 1.533242 15 16 0 1.983941 -0.168572 -0.603791 16 8 0 1.459296 1.186496 -0.553981 17 8 0 3.254975 -0.651235 -0.167520 18 1 0 -0.066534 2.805169 0.564597 19 1 0 1.247192 -0.468862 1.789144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113507 0.6908567 0.5919440 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3161507858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 -0.000001 0.000052 Ang= -0.02 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) = -0.372778239762E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000978 0.000001445 -0.000000414 2 6 0.000001277 0.000000210 0.000000810 3 6 -0.000002281 0.000002195 -0.000002327 4 6 -0.000007233 -0.000006986 -0.000000028 5 6 0.000002274 0.000000654 0.000002130 6 6 -0.000000551 -0.000002120 -0.000000499 7 1 0.000000269 0.000000920 -0.000000706 8 1 0.000000034 0.000000004 -0.000000001 9 1 0.000000005 0.000000038 -0.000000100 10 6 0.000004777 0.000002716 -0.000000967 11 6 0.000014118 0.000000484 -0.000011289 12 1 -0.000000062 -0.000000053 0.000000004 13 1 0.000000069 0.000000006 -0.000000002 14 1 -0.000001117 -0.000000177 0.000002642 15 16 -0.000001719 -0.000009281 0.000003601 16 8 -0.000005911 0.000009330 0.000005467 17 8 -0.000000552 -0.000000084 0.000000401 18 1 -0.000002140 0.000001339 0.000002308 19 1 -0.000000278 -0.000000639 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014118 RMS 0.000003682 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 0.000019802 RMS 0.000004053 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.08479 0.00550 0.00731 0.00882 0.01113 Eigenvalues --- 0.01662 0.01881 0.02241 0.02280 0.02425 Eigenvalues --- 0.02589 0.02777 0.03045 0.03255 0.04304 Eigenvalues --- 0.04954 0.06446 0.07039 0.07900 0.08477 Eigenvalues --- 0.10284 0.10722 0.10945 0.11135 0.11212 Eigenvalues --- 0.11412 0.14190 0.14845 0.15029 0.16481 Eigenvalues --- 0.20046 0.23913 0.25851 0.26252 0.26376 Eigenvalues --- 0.26669 0.27400 0.27501 0.27967 0.28060 Eigenvalues --- 0.29323 0.40542 0.41594 0.42543 0.45487 Eigenvalues --- 0.49702 0.62107 0.63762 0.66980 0.70791 Eigenvalues --- 0.87381 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.72546 0.29092 0.24745 0.21300 -0.16591 A28 R7 R9 R6 D28 1 -0.16521 0.15333 0.13669 -0.13416 -0.13200 RFO step: Lambda0=5.213433782D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006495 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 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00001 0.00001 2.75784 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92580 -0.00001 0.00000 0.00016 0.00016 3.92595 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00001 -0.00001 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67303 -0.00001 0.00000 0.00004 0.00004 1.67306 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A25 1.43299 0.00000 0.00000 -0.00008 -0.00008 1.43290 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72894 0.00001 0.00000 0.00006 0.00006 1.72900 A28 2.24693 0.00000 0.00000 0.00003 0.00003 2.24696 A29 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D10 -3.02978 0.00000 0.00000 -0.00004 -0.00004 -3.02982 D11 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D12 0.13135 0.00000 0.00000 -0.00004 -0.00004 0.13131 D13 -0.01411 0.00000 0.00000 0.00002 0.00002 -0.01408 D14 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D15 3.00420 0.00000 0.00000 0.00005 0.00005 3.00425 D16 -0.00420 0.00000 0.00000 0.00004 0.00004 -0.00416 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77213 0.00000 0.00000 -0.00010 -0.00010 -2.77223 D19 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D20 0.49638 0.00000 0.00000 -0.00013 -0.00013 0.49626 D21 0.02957 0.00000 0.00000 -0.00002 -0.00002 0.02955 D22 -3.12319 0.00000 0.00000 -0.00002 -0.00002 -3.12321 D23 3.03853 0.00000 0.00000 -0.00001 -0.00001 3.03853 D24 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11423 D25 -0.39436 0.00000 0.00000 0.00003 0.00003 -0.39432 D26 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07888 D27 2.90371 0.00000 0.00000 0.00006 0.00006 2.90377 D28 2.88353 0.00000 0.00000 0.00002 0.00002 2.88355 D29 -1.92638 -0.00001 0.00000 -0.00005 -0.00005 -1.92643 D30 -0.10159 0.00000 0.00000 0.00005 0.00005 -0.10154 D31 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98858 0.00000 0.00000 0.00017 0.00017 -0.98841 D36 1.16868 0.00000 0.00000 0.00017 0.00017 1.16885 D37 3.13251 0.00000 0.00000 0.00015 0.00015 3.13266 D38 -1.82030 0.00000 0.00000 -0.00016 -0.00016 -1.82046 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy= 7.582840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8318 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9924 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6102 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8574 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1095 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.104 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,11,18) 99.0607 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7397 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6105 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7702 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5745 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5935 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4554 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5256 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8083 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1769 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1279 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2407 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9256 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8312 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6538 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4406 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.694 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9457 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5445 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5949 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8174 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3702 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2143 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3735 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8206 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6417 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9605 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) 179.4793 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -104.2955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737639 -1.094153 -0.475575 2 6 0 -1.592428 -1.542090 0.091750 3 6 0 -0.595651 -0.621815 0.634295 4 6 0 -0.871601 0.807597 0.532191 5 6 0 -2.109206 1.225091 -0.117323 6 6 0 -3.004840 0.324599 -0.587153 7 1 0 0.852149 -2.146272 1.082100 8 1 0 -3.488561 -1.782399 -0.864017 9 1 0 -1.382327 -2.607196 0.180546 10 6 0 0.612386 -1.090565 1.084742 11 6 0 0.072680 1.734120 0.890336 12 1 0 -2.287991 2.297866 -0.199079 13 1 0 -3.936360 0.632342 -1.056822 14 1 0 0.893289 1.532226 1.569093 15 16 0 1.981283 -0.201769 -0.604693 16 8 0 1.480133 1.160804 -0.526050 17 8 0 3.243361 -0.715652 -0.178190 18 1 0 -0.018484 2.781265 0.626222 19 1 0 1.237213 -0.540603 1.780817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848569 2.496920 1.459381 0.000000 5 C 2.429438 2.822776 2.503366 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457015 1.354174 7 H 4.052145 2.705879 2.149563 3.463966 4.644817 8 H 1.090162 2.136951 3.458442 3.937760 3.391927 9 H 2.134634 1.089255 2.183228 3.470635 3.911969 10 C 3.695574 2.459901 1.371854 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370540 2.456646 12 H 3.432846 3.913267 3.476070 2.182159 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925665 4.220516 2.780410 2.171427 3.457356 15 S 4.804295 3.879808 2.890004 3.232689 4.359537 16 O 4.782989 4.138592 2.972038 2.602937 3.613107 17 O 6.000339 4.913321 3.925169 4.444980 5.693871 18 H 4.860723 4.631885 3.451686 2.152212 2.710287 19 H 4.604039 3.444241 2.163446 2.797107 4.233100 6 7 8 9 10 6 C 0.000000 7 H 4.875240 0.000000 8 H 2.179468 4.770905 0.000000 9 H 3.437634 2.453188 2.491510 0.000000 10 C 4.228741 1.082594 4.592827 2.663947 0.000000 11 C 3.693353 3.962549 5.303404 4.633343 2.882347 12 H 2.135008 5.590372 4.304890 5.002397 4.641320 13 H 1.087670 5.935108 2.463468 4.306828 5.314678 14 H 4.615536 3.710823 6.008941 4.923546 2.681891 15 S 5.013860 2.810927 5.699547 4.209103 2.349049 16 O 4.562670 3.730585 5.784858 4.784430 2.901086 17 O 6.347393 3.058251 6.850334 5.010351 2.942378 18 H 4.052877 5.024584 5.923620 5.576217 3.949596 19 H 4.934660 1.792946 5.556091 3.700495 1.085075 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083915 3.719299 5.570524 0.000000 15 S 3.102507 4.963809 5.993219 2.985937 0.000000 16 O 2.077442 3.949503 5.468034 2.207252 1.453940 17 O 4.146849 6.299015 7.357818 3.691720 1.427873 18 H 1.083780 2.462815 4.774962 1.811197 3.796408 19 H 2.706189 4.940036 6.016133 2.111807 2.521727 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.489874 4.849241 0.000000 19 H 2.876705 2.809445 3.734256 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 -2.718733 -1.139547 -0.451122 2 6 0 -1.565613 -1.555284 0.124631 3 6 0 -0.584631 -0.606434 0.646342 4 6 0 -0.885370 0.815460 0.513799 5 6 0 -2.130388 1.197399 -0.143382 6 6 0 -3.010545 0.271638 -0.592915 7 1 0 0.889622 -2.095612 1.125455 8 1 0 -3.457832 -1.848886 -0.823982 9 1 0 -1.337034 -2.614436 0.236100 10 6 0 0.631600 -1.044402 1.105632 11 6 0 0.042912 1.765681 0.851069 12 1 0 -2.327785 2.264911 -0.248008 13 1 0 -3.947522 0.553035 -1.068220 14 1 0 0.867277 1.592669 1.533242 15 16 0 1.983941 -0.168572 -0.603791 16 8 0 1.459296 1.186496 -0.553981 17 8 0 3.254975 -0.651235 -0.167520 18 1 0 -0.066534 2.805169 0.564597 19 1 0 1.247192 -0.468862 1.789144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113507 0.6908567 0.5919440 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795483 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142560 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543465 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852407 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801849 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821417 Mulliken charges: 1 1 C -0.055099 2 C -0.259799 3 C 0.204517 4 C -0.142560 5 C -0.069773 6 C -0.221145 7 H 0.176692 8 H 0.141273 9 H 0.160587 10 C -0.543465 11 C -0.089138 12 H 0.143322 13 H 0.154487 14 H 0.147593 15 S 1.198151 16 O -0.638807 17 O -0.633184 18 H 0.147765 19 H 0.178583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086174 2 C -0.099212 3 C 0.204517 4 C -0.142560 5 C 0.073549 6 C -0.066658 10 C -0.188190 11 C 0.206220 15 S 1.198151 16 O -0.638807 17 O -0.633184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373161507858D+02 E-N=-6.031491016931D+02 KE=-3.430471488328D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7376390701,-1.0941533462,-0 .4755748872|C,-1.5924278262,-1.5420903767,0.0917503934|C,-0.5956508934 ,-0.621814812,0.634295316|C,-0.8716013174,0.8075972397,0.5321905777|C, -2.1092057203,1.2250914593,-0.1173230317|C,-3.004839907,0.3245987495,- 0.5871531493|H,0.8521486901,-2.1462721445,1.0820998598|H,-3.4885606378 ,-1.7823992905,-0.8640166001|H,-1.382326555,-2.607195515,0.1805458399| C,0.6123858725,-1.090565372,1.0847423509|C,0.072679883,1.7341203183,0. 8903360017|H,-2.2879907873,2.2978660273,-0.1990794962|H,-3.9363604095, 0.6323419741,-1.0568220501|H,0.8932894137,1.5322260976,1.5690930745|S, 1.9812833516,-0.2017690962,-0.6046933698|O,1.4801330602,1.1608042019,- 0.5260495442|O,3.24336133,-0.7156524756,-0.178190298|H,-0.0184837377,2 .7812648761,0.6262217482|H,1.2372132605,-0.5406025149,1.7808172646||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=2.764e-009|RMSF=3. 682e-006|Dipole=-1.105565,0.2420586,-0.1454791|PG=C01 [X(C8H8O2S1)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:17:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7376390701,-1.0941533462,-0.4755748872 C,0,-1.5924278262,-1.5420903767,0.0917503934 C,0,-0.5956508934,-0.621814812,0.634295316 C,0,-0.8716013174,0.8075972397,0.5321905777 C,0,-2.1092057203,1.2250914593,-0.1173230317 C,0,-3.004839907,0.3245987495,-0.5871531493 H,0,0.8521486901,-2.1462721445,1.0820998598 H,0,-3.4885606378,-1.7823992905,-0.8640166001 H,0,-1.382326555,-2.607195515,0.1805458399 C,0,0.6123858725,-1.090565372,1.0847423509 C,0,0.072679883,1.7341203183,0.8903360017 H,0,-2.2879907873,2.2978660273,-0.1990794962 H,0,-3.9363604095,0.6323419741,-1.0568220501 H,0,0.8932894137,1.5322260976,1.5690930745 S,0,1.9812833516,-0.2017690962,-0.6046933698 O,0,1.4801330602,1.1608042019,-0.5260495442 O,0,3.24336133,-0.7156524756,-0.178190298 H,0,-0.0184837377,2.7812648761,0.6262217482 H,0,1.2372132605,-0.5406025149,1.7808172646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1583 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9393 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8318 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9924 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6102 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0098 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8574 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1095 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 82.104 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 99.0607 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7397 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9399 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1535 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9855 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6105 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7702 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3413 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5745 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5935 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4554 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5256 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8083 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1769 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1279 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2407 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9256 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8312 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6538 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4406 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.694 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9457 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0952 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5445 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5949 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.8174 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3702 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2143 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.3735 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8206 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.171 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.945 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4961 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.6417 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 66.9605 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) 179.4793 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -104.2955 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 -2.737639 -1.094153 -0.475575 2 6 0 -1.592428 -1.542090 0.091750 3 6 0 -0.595651 -0.621815 0.634295 4 6 0 -0.871601 0.807597 0.532191 5 6 0 -2.109206 1.225091 -0.117323 6 6 0 -3.004840 0.324599 -0.587153 7 1 0 0.852149 -2.146272 1.082100 8 1 0 -3.488561 -1.782399 -0.864017 9 1 0 -1.382327 -2.607196 0.180546 10 6 0 0.612386 -1.090565 1.084742 11 6 0 0.072680 1.734120 0.890336 12 1 0 -2.287991 2.297866 -0.199079 13 1 0 -3.936360 0.632342 -1.056822 14 1 0 0.893289 1.532226 1.569093 15 16 0 1.981283 -0.201769 -0.604693 16 8 0 1.480133 1.160804 -0.526050 17 8 0 3.243361 -0.715652 -0.178190 18 1 0 -0.018484 2.781265 0.626222 19 1 0 1.237213 -0.540603 1.780817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848569 2.496920 1.459381 0.000000 5 C 2.429438 2.822776 2.503366 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457015 1.354174 7 H 4.052145 2.705879 2.149563 3.463966 4.644817 8 H 1.090162 2.136951 3.458442 3.937760 3.391927 9 H 2.134634 1.089255 2.183228 3.470635 3.911969 10 C 3.695574 2.459901 1.371854 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370540 2.456646 12 H 3.432846 3.913267 3.476070 2.182159 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925665 4.220516 2.780410 2.171427 3.457356 15 S 4.804295 3.879808 2.890004 3.232689 4.359537 16 O 4.782989 4.138592 2.972038 2.602937 3.613107 17 O 6.000339 4.913321 3.925169 4.444980 5.693871 18 H 4.860723 4.631885 3.451686 2.152212 2.710287 19 H 4.604039 3.444241 2.163446 2.797107 4.233100 6 7 8 9 10 6 C 0.000000 7 H 4.875240 0.000000 8 H 2.179468 4.770905 0.000000 9 H 3.437634 2.453188 2.491510 0.000000 10 C 4.228741 1.082594 4.592827 2.663947 0.000000 11 C 3.693353 3.962549 5.303404 4.633343 2.882347 12 H 2.135008 5.590372 4.304890 5.002397 4.641320 13 H 1.087670 5.935108 2.463468 4.306828 5.314678 14 H 4.615536 3.710823 6.008941 4.923546 2.681891 15 S 5.013860 2.810927 5.699547 4.209103 2.349049 16 O 4.562670 3.730585 5.784858 4.784430 2.901086 17 O 6.347393 3.058251 6.850334 5.010351 2.942378 18 H 4.052877 5.024584 5.923620 5.576217 3.949596 19 H 4.934660 1.792946 5.556091 3.700495 1.085075 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083915 3.719299 5.570524 0.000000 15 S 3.102507 4.963809 5.993219 2.985937 0.000000 16 O 2.077442 3.949503 5.468034 2.207252 1.453940 17 O 4.146849 6.299015 7.357818 3.691720 1.427873 18 H 1.083780 2.462815 4.774962 1.811197 3.796408 19 H 2.706189 4.940036 6.016133 2.111807 2.521727 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.489874 4.849241 0.000000 19 H 2.876705 2.809445 3.734256 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 -2.718733 -1.139547 -0.451122 2 6 0 -1.565613 -1.555284 0.124631 3 6 0 -0.584631 -0.606434 0.646342 4 6 0 -0.885370 0.815460 0.513799 5 6 0 -2.130388 1.197399 -0.143382 6 6 0 -3.010545 0.271638 -0.592915 7 1 0 0.889622 -2.095612 1.125455 8 1 0 -3.457832 -1.848886 -0.823982 9 1 0 -1.337034 -2.614436 0.236100 10 6 0 0.631600 -1.044402 1.105632 11 6 0 0.042912 1.765681 0.851069 12 1 0 -2.327785 2.264911 -0.248008 13 1 0 -3.947522 0.553035 -1.068220 14 1 0 0.867277 1.592669 1.533242 15 16 0 1.983941 -0.168572 -0.603791 16 8 0 1.459296 1.186496 -0.553981 17 8 0 3.254975 -0.651235 -0.167520 18 1 0 -0.066534 2.805169 0.564597 19 1 0 1.247192 -0.468862 1.789144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113507 0.6908567 0.5919440 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3161507858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_OptFreq_PM6.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) = -0.372778239819E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795483 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142560 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543465 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852407 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801849 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821417 Mulliken charges: 1 1 C -0.055099 2 C -0.259799 3 C 0.204517 4 C -0.142560 5 C -0.069773 6 C -0.221145 7 H 0.176692 8 H 0.141273 9 H 0.160587 10 C -0.543465 11 C -0.089138 12 H 0.143322 13 H 0.154487 14 H 0.147593 15 S 1.198151 16 O -0.638807 17 O -0.633184 18 H 0.147765 19 H 0.178583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086174 2 C -0.099212 3 C 0.204517 4 C -0.142560 5 C 0.073549 6 C -0.066658 10 C -0.188190 11 C 0.206220 15 S 1.198151 16 O -0.638807 17 O -0.633184 APT charges: 1 1 C 0.118600 2 C -0.407808 3 C 0.488938 4 C -0.430154 5 C 0.039190 6 C -0.438998 7 H 0.227720 8 H 0.172898 9 H 0.183926 10 C -0.885588 11 C 0.039397 12 H 0.161256 13 H 0.201005 14 H 0.129419 15 S 1.399853 16 O -0.536318 17 O -0.835908 18 H 0.185737 19 H 0.186820 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291497 2 C -0.223882 3 C 0.488938 4 C -0.430154 5 C 0.200446 6 C -0.237993 10 C -0.471049 11 C 0.354553 15 S 1.399853 16 O -0.536318 17 O -0.835908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373161507858D+02 E-N=-6.031491016937D+02 KE=-3.430471488285D+01 Exact polarizability: 159.974 -11.122 117.255 17.453 0.061 47.191 Approx polarizability: 127.265 -14.941 106.598 18.810 -1.835 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7147 -1.4475 -0.4160 -0.1599 0.2854 0.5307 Low frequencies --- 1.3198 66.1120 96.0107 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2693982 37.4147544 41.2742825 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7147 66.1120 96.0107 Red. masses -- 7.2552 7.5120 5.8483 Frc consts -- 0.5288 0.0193 0.0318 IR Inten -- 33.3632 3.0370 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7809 158.3525 218.3009 Red. masses -- 4.9991 13.1322 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9398 6.9541 38.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2849 291.8165 304.0041 Red. masses -- 3.7028 10.5484 10.8870 Frc consts -- 0.1249 0.5292 0.5928 IR Inten -- 8.2942 42.1463 109.5449 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 19 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0492 419.6484 436.5606 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6150 4.4555 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2707 489.3982 558.2155 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6058 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5587 712.6917 747.5025 Red. masses -- 1.4222 1.7262 1.1258 Frc consts -- 0.4195 0.5166 0.3706 IR Inten -- 21.3545 0.7121 7.5458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7905 822.3789 855.4547 Red. masses -- 1.2854 5.2311 2.8850 Frc consts -- 0.5016 2.0844 1.2439 IR Inten -- 51.7031 5.3830 28.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3479 897.8429 945.4780 Red. masses -- 4.4549 1.6006 1.5382 Frc consts -- 2.0948 0.7602 0.8101 IR Inten -- 84.3141 16.3299 6.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 0.06 -0.09 0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.01 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 0.08 -0.06 0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 -0.03 0.13 0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 -0.10 0.08 -0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.05 -0.17 -0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6367 962.5815 985.6936 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0112 1.4698 3.7761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5407 1058.0255 1106.3707 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5037 19.8722 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9200 1178.5277 1194.4457 Red. masses -- 1.3700 11.5459 1.0587 Frc consts -- 1.0992 9.4484 0.8900 IR Inten -- 11.9895 266.7625 1.8193 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 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4441 1301.9214 1322.5815 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1087 23.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6751 1382.1726 1448.0938 Red. masses -- 1.9050 1.9546 6.5207 Frc consts -- 2.0750 2.2001 8.0564 IR Inten -- 7.2003 14.5399 16.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.6856 1651.0646 1658.7866 Red. masses -- 8.3349 9.6259 9.8552 Frc consts -- 12.1460 15.4603 15.9771 IR Inten -- 140.3595 98.4950 18.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2674 2707.7575 2709.9227 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6898 34.7759 63.6528 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8973 2746.8366 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5705 50.1982 71.8252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2227 2765.5643 2776.0018 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1389 209.5059 111.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.278222612.323353048.83790 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01135 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.83 314.09 (Kelvin) 344.28 419.86 437.39 500.76 603.78 628.11 644.96 704.13 803.15 1018.02 1025.40 1075.49 1170.86 1183.22 1230.81 1285.33 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.74 2375.51 2386.62 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856537D-44 -44.067254 -101.468601 Total V=0 0.399908D+17 16.601960 38.227426 Vib (Bot) 0.104554D-57 -57.980658 -133.505400 Vib (Bot) 1 0.312120D+01 0.494322 1.138217 Vib (Bot) 2 0.213917D+01 0.330245 0.760416 Vib (Bot) 3 0.190115D+01 0.279016 0.642458 Vib (Bot) 4 0.127732D+01 0.106301 0.244768 Vib (Bot) 5 0.906749D+00 -0.042513 -0.097889 Vib (Bot) 6 0.819712D+00 -0.086339 -0.198803 Vib (Bot) 7 0.654670D+00 -0.183978 -0.423624 Vib (Bot) 8 0.624156D+00 -0.204707 -0.471355 Vib (Bot) 9 0.530766D+00 -0.275097 -0.633434 Vib (Bot) 10 0.418533D+00 -0.378271 -0.871000 Vib (Bot) 11 0.397066D+00 -0.401137 -0.923652 Vib (Bot) 12 0.383089D+00 -0.416700 -0.959487 Vib (Bot) 13 0.338974D+00 -0.469834 -1.081833 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276862 Vib (V=0) 0.488153D+03 2.688556 6.190628 Vib (V=0) 1 0.366099D+01 0.563599 1.297735 Vib (V=0) 2 0.269682D+01 0.430853 0.992075 Vib (V=0) 3 0.246580D+01 0.391958 0.902516 Vib (V=0) 4 0.187170D+01 0.272236 0.626847 Vib (V=0) 5 0.153547D+01 0.186241 0.428835 Vib (V=0) 6 0.146017D+01 0.164404 0.378553 Vib (V=0) 7 0.132377D+01 0.121812 0.280482 Vib (V=0) 8 0.129973D+01 0.113854 0.262158 Vib (V=0) 9 0.122919D+01 0.089618 0.206352 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053035 0.122118 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956953D+06 5.980891 13.771510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000978 0.000001445 -0.000000414 2 6 0.000001277 0.000000210 0.000000809 3 6 -0.000002281 0.000002194 -0.000002327 4 6 -0.000007233 -0.000006986 -0.000000027 5 6 0.000002273 0.000000654 0.000002130 6 6 -0.000000551 -0.000002120 -0.000000499 7 1 0.000000269 0.000000920 -0.000000706 8 1 0.000000033 0.000000003 -0.000000001 9 1 0.000000005 0.000000038 -0.000000100 10 6 0.000004777 0.000002716 -0.000000967 11 6 0.000014117 0.000000483 -0.000011290 12 1 -0.000000062 -0.000000053 0.000000004 13 1 0.000000069 0.000000006 -0.000000002 14 1 -0.000001117 -0.000000177 0.000002642 15 16 -0.000001720 -0.000009281 0.000003600 16 8 -0.000005910 0.000009330 0.000005467 17 8 -0.000000552 -0.000000084 0.000000401 18 1 -0.000002140 0.000001339 0.000002308 19 1 -0.000000278 -0.000000638 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014117 RMS 0.000003682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019802 RMS 0.000004053 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 --- -0.04918 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24760 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27991 0.28044 Eigenvalues --- 0.31122 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64045 0.64520 0.67272 0.71104 Eigenvalues --- 0.96926 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 0.74602 -0.32285 -0.27505 0.21022 -0.16785 D28 A28 R7 R6 R9 1 0.16631 0.15393 -0.12895 0.11369 -0.11287 Angle between quadratic step and forces= 97.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92580 -0.00001 0.00000 0.00023 0.00023 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67303 -0.00001 0.00000 0.00002 0.00002 1.67305 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A25 1.43299 0.00000 0.00000 -0.00010 -0.00010 1.43289 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72894 0.00001 0.00000 0.00009 0.00009 1.72903 A28 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12825 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02978 0.00000 0.00000 -0.00005 -0.00005 -3.02983 D11 -3.13209 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D12 0.13135 0.00000 0.00000 -0.00005 -0.00005 0.13130 D13 -0.01411 0.00000 0.00000 0.00004 0.00004 -0.01407 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D15 3.00420 0.00000 0.00000 0.00007 0.00007 3.00427 D16 -0.00420 0.00000 0.00000 0.00005 0.00005 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77213 0.00000 0.00000 -0.00013 -0.00013 -2.77225 D19 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D20 0.49638 0.00000 0.00000 -0.00016 -0.00016 0.49622 D21 0.02957 0.00000 0.00000 -0.00003 -0.00003 0.02953 D22 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D23 3.03853 0.00000 0.00000 -0.00001 -0.00001 3.03852 D24 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D25 -0.39436 0.00000 0.00000 0.00007 0.00007 -0.39428 D26 1.07892 -0.00001 0.00000 -0.00003 -0.00003 1.07889 D27 2.90371 0.00000 0.00000 0.00009 0.00009 2.90380 D28 2.88353 0.00000 0.00000 0.00006 0.00006 2.88359 D29 -1.92638 -0.00001 0.00000 -0.00005 -0.00005 -1.92643 D30 -0.10159 0.00000 0.00000 0.00008 0.00008 -0.10151 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98858 0.00000 0.00000 0.00013 0.00013 -0.98845 D36 1.16868 0.00000 0.00000 0.00012 0.00012 1.16881 D37 3.13251 0.00000 0.00000 0.00010 0.00010 3.13261 D38 -1.82030 0.00000 0.00000 -0.00012 -0.00012 -1.82042 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy= 1.098633D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8318 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9924 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6102 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8574 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1095 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.104 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,11,18) 99.0607 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7397 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6105 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7702 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5745 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5935 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4554 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5256 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8083 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1769 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1279 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2407 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9256 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8312 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6538 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4406 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.694 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9457 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5445 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5949 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8174 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3702 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2143 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3735 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8206 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6417 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9605 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) 179.4793 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -104.2955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.7376390701,-1.0941533462,-0.4755748872|C, -1.5924278262,-1.5420903767,0.0917503934|C,-0.5956508934,-0.621814812, 0.634295316|C,-0.8716013174,0.8075972397,0.5321905777|C,-2.1092057203, 1.2250914593,-0.1173230317|C,-3.004839907,0.3245987495,-0.5871531493|H ,0.8521486901,-2.1462721445,1.0820998598|H,-3.4885606378,-1.7823992905 ,-0.8640166001|H,-1.382326555,-2.607195515,0.1805458399|C,0.6123858725 ,-1.090565372,1.0847423509|C,0.072679883,1.7341203183,0.8903360017|H,- 2.2879907873,2.2978660273,-0.1990794962|H,-3.9363604095,0.6323419741,- 1.0568220501|H,0.8932894137,1.5322260976,1.5690930745|S,1.9812833516,- 0.2017690962,-0.6046933698|O,1.4801330602,1.1608042019,-0.5260495442|O ,3.24336133,-0.7156524756,-0.178190298|H,-0.0184837377,2.7812648761,0. 6262217482|H,1.2372132605,-0.5406025149,1.7808172646||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0037278|RMSD=2.950e-010|RMSF=3.682e-006|ZeroP oint=0.131899|Thermal=0.1421261|Dipole=-1.105565,0.2420586,-0.1454791| DipoleDeriv=-0.0290006,-0.2419342,-0.04334,-0.158523,0.414779,-0.00324 16,-0.0207567,-0.1109194,-0.0299794,-0.564534,0.339239,-0.0161806,-0.1 115943,-0.3263084,-0.0114955,-0.1540839,0.1953896,-0.3325809,0.9154045 ,-0.3620691,0.0083154,0.1251403,0.3067598,0.1365899,0.2348533,-0.11993 82,0.2446497,-0.3902576,-0.419433,-0.0572952,-0.1084366,-0.6434365,-0. 120517,-0.0154375,-0.1987846,-0.2567692,0.2409045,0.3512595,0.1363801, 0.0063806,-0.1455479,0.0216602,0.1307199,0.1626467,0.0222143,-0.442501 1,-0.1813489,-0.0613016,-0.0578392,-0.5717701,-0.0741971,-0.0828561,-0 .0838216,-0.3027241,0.160084,-0.0595145,0.0002264,-0.0630389,0.3257985 ,-0.0696037,-0.0385635,0.010749,0.1972761,0.2313756,0.0634851,0.029544 8,0.157097,0.1333289,0.0552344,0.0551783,0.0263006,0.1539882,0.0913712 ,-0.019477,-0.0324141,-0.0018265,0.3050354,-0.0285929,-0.0343859,-0.01 34039,0.1553706,-1.4110595,0.3893347,0.1339945,-0.1349694,-0.4850155,0 .0789511,0.3098493,0.0266722,-0.76069,0.2032874,0.4557749,-0.0382249,0 .0902424,-0.0361027,0.0837724,-0.2388021,-0.1512728,-0.0489944,0.09252 13,-0.0550926,-0.0264265,-0.0644073,0.2711031,-0.0055601,-0.0234329,-0 .0245495,0.1201427,0.3150202,-0.0042212,0.0495507,-0.0899836,0.0911276 ,-0.0349239,0.0762281,-0.0040071,0.196867,0.143609,0.0847525,0.0720275 ,0.0027109,0.0574427,-0.0004645,0.050205,0.1412107,0.187204,2.1501298, -0.4990456,-0.1973807,0.2238723,1.1038206,-0.2795238,0.273662,-0.13281 81,0.9456085,-0.6181669,-0.1582357,-0.1498171,-0.1219318,-0.5310139,0. 3109927,0.0799492,0.1980029,-0.4597747,-1.4290338,0.3825523,0.15064,0. 2066859,-0.6455861,-0.1168504,-0.5276548,0.151172,-0.4331028,0.0974784 ,-0.0020788,-0.0053993,0.0149253,0.3445103,0.0291323,-0.0099456,-0.070 7635,0.1152234,0.2433654,-0.0639027,0.0470894,0.0855534,0.0310108,0.02 85997,-0.0646758,-0.0018689,0.2860846|Polar=159.5430154,-12.2290559,11 7.6309511,17.2973953,1.2615716,47.2450861|HyperPolar=250.3331244,245.7 748445,-33.3078227,27.7552487,-427.1008157,3.2279061,45.5930068,174.84 53088,35.1800713,-96.3382023|PG=C01 [X(C8H8O2S1)]|NImag=1||0.64281500, -0.08197498,0.58340821,0.25135029,-0.03378265,0.26632125,-0.38173677,0 .09210535,-0.16007541,0.65796623,0.14381235,-0.12418717,0.07099850,-0. 08044587,0.55390054,-0.15850774,0.04397252,-0.13829896,0.26032349,-0.0 2996530,0.26619638,-0.06135898,0.01263831,-0.03355209,-0.12862620,-0.0 9203682,-0.03052087,0.67344657,-0.01575142,0.02070674,-0.00779806,-0.0 8268580,-0.15568361,-0.04769792,-0.05838167,0.61720140,-0.03293248,0.0 0612870,-0.01150762,-0.03557530,-0.05231045,-0.08896332,0.22035777,-0. 00258500,0.26099289,-0.01679765,0.01905632,-0.00609089,0.02177506,-0.0 1344548,0.00703849,-0.09088467,0.05515829,-0.01240174,0.62010247,-0.00 599721,0.00216366,-0.00268871,-0.00964549,-0.03774295,-0.00372797,0.00 471403,-0.23438597,-0.00145462,0.07923287,0.66961604,-0.00659293,0.008 68598,-0.00672749,0.00769964,-0.00888839,0.01047929,-0.01339770,0.0199 7411,-0.07465534,0.21018042,0.01951519,0.24575121,0.02503658,-0.047866 91,0.00874505,-0.02576429,-0.00275938,-0.01341391,0.00602021,0.0329856 1,0.00111718,-0.19076844,0.06764650,-0.06879318,0.58417210,-0.01209786 ,-0.06443288,-0.00738298,-0.00640380,-0.00769618,-0.00359829,0.0317747 7,-0.01988487,0.01653832,0.07009789,-0.08012764,0.03802639,0.12489147, 0.64744795,0.00960754,-0.02516042,0.01016670,-0.01278275,-0.00167981,- 0.00728797,0.00079406,0.01446196,0.00504169,-0.06352250,0.03985292,-0. 09999045,0.22914173,0.06743729,0.25853314,-0.07765750,0.06540854,-0.00 425378,-0.00428918,0.03461542,-0.00490004,-0.00992076,-0.00376710,-0.0 0320982,-0.05118768,-0.01592715,-0.02899519,-0.26221979,-0.21331828,-0 .10647572,0.56770891,0.00873858,-0.25960581,0.00137858,0.06659697,-0.0 2552951,0.03379941,-0.02350004,-0.01102171,-0.01100559,-0.03997734,0.0 0099330,-0.01961473,-0.16337491,-0.26428799,-0.08608751,0.10662447,0.6 6904243,-0.00501744,0.02948627,-0.06920173,-0.00494356,0.01683705,0.00 476360,-0.00287847,-0.00212400,-0.00535361,-0.03049107,-0.00781195,-0. 00851295,-0.10569678,-0.11178090,-0.11535770,0.22227832,0.06326177,0.2 4889784,-0.00006695,0.00054869,-0.00000267,-0.00150131,0.00042319,0.00 112059,-0.01453163,0.03180275,-0.00520662,-0.00178659,-0.00042004,-0.0 0383189,0.00028193,0.00056621,0.00022391,-0.00019936,-0.00037329,0.000 01556,0.05600121,0.00004430,-0.00071715,0.00001505,-0.00047097,-0.0002 7250,0.00016257,0.01870971,-0.01777207,0.00510049,0.00184787,0.0003790 0,-0.00062564,-0.00034911,-0.00010226,-0.00012177,0.00003862,0.0003225 1,0.00005877,-0.05570517,0.25714329,0.00005348,-0.00017295,-0.00001263 ,0.00049029,0.00042437,-0.00273744,-0.00546245,0.00903233,0.00367265,- 0.00177374,0.00162446,0.00472307,-0.00019487,-0.00008538,-0.00026900,0 .00016899,0.00014220,-0.00010437,0.00857513,-0.00011453,0.03007317,-0. 12343250,-0.08026146,-0.04160641,-0.03169997,-0.01212142,-0.01928244,- 0.00070493,0.00034729,-0.00450226,0.00019082,0.00055104,0.00023834,0.0 0016930,0.00079359,-0.00099896,0.00410351,-0.00392537,-0.00159914,0.00 003299,0.00009308,-0.00011551,0.15215985,-0.08050229,-0.10761296,-0.04 150845,0.00106545,0.00669212,0.00057919,0.00036567,-0.00107664,-0.0000 2972,0.00019080,0.00047458,0.00017898,0.00094441,-0.00283563,0.0004048 9,-0.01673783,-0.03482758,-0.00911649,-0.00008107,0.00016044,0.0000004 2,0.09406882,0.13915489,-0.04157175,-0.04127916,-0.06482202,-0.0190181 9,-0.00608868,-0.00339186,-0.00480322,0.00013244,0.00610530,0.00015400 ,-0.00002947,-0.00001840,-0.00088551,0.00040020,0.00166512,-0.00184654 ,-0.00279037,0.00622103,-0.00016331,0.00000780,0.00025094,0.06620131,0 .04915547,0.05750375,-0.01245348,0.02912117,-0.00880868,-0.04207826,0. 03410270,-0.00000845,0.00249360,-0.02064279,-0.00275703,-0.00115548,-0 .00079475,-0.00165335,0.00002725,-0.00015269,-0.00001277,-0.00060184,0 .00067729,-0.00424555,-0.00076151,-0.00023866,-0.00053184,-0.00096164, 0.00054984,0.00071905,0.05738490,0.01725934,-0.02013303,0.00823945,0.0 3422035,-0.21125676,0.01464300,-0.00926531,-0.03095720,-0.00555719,-0. 00077825,-0.00062866,-0.00068042,-0.00079654,0.00035974,-0.00033653,0. 00114514,0.00079508,0.00045080,-0.00037959,0.00045147,-0.00011063,0.00 042339,0.00082523,0.00025219,-0.04181340,0.26253963,-0.00897981,0.0140 2224,0.00170558,0.00021196,0.01469058,-0.04064094,-0.00318709,-0.01089 872,0.00516287,-0.00129503,-0.00113251,0.00102552,-0.00026407,0.000005 87,-0.00010342,-0.00413206,0.00045682,0.00572891,-0.00050725,-0.000135 87,0.00024130,0.00069518,0.00032687,-0.00198134,0.01690120,-0.01696634 ,0.03068268,0.01242146,-0.01999228,0.00514214,-0.06559814,-0.01438417, -0.03806125,-0.33087347,0.09721401,-0.10499934,0.01184350,0.07357934,0 .00490780,-0.01350196,-0.00194112,-0.00920541,0.00390824,0.01820548,0. 00174449,-0.04265452,0.04048010,-0.00071184,0.00013653,0.00086045,0.00 046620,-0.00167114,-0.00009955,-0.00001551,0.52876465,-0.00175932,-0.0 0276264,-0.00096008,-0.01397982,0.00857843,-0.00517352,0.13403354,-0.1 1843873,0.04541774,0.03382778,-0.02570574,0.01315662,-0.00185904,-0.00 317822,-0.00068777,0.00122769,0.00139907,0.00066944,0.03755744,-0.2172 8591,-0.00178752,-0.00008869,0.00030748,-0.00011950,-0.00060847,-0.000 97814,-0.00044093,-0.13680274,0.46220818,-0.00281812,0.00101924,0.0000 9272,-0.02287126,-0.00095418,-0.00014555,-0.14929860,0.05677201,-0.113 35437,-0.01214922,-0.00208865,0.00232141,0.00180813,0.00036088,0.00347 953,-0.00067163,-0.00284412,-0.00003653,0.00094930,-0.00131194,-0.0349 2249,0.00008709,0.00014616,-0.00069882,-0.00015502,-0.00017005,-0.0010 1935,0.25242772,0.01049558,0.25060488,0.00889511,-0.01329613,0.0040964 1,-0.01080568,-0.00279313,-0.00847220,0.04000320,-0.05067399,0.0166981 0,-0.22104770,-0.14279249,-0.06514793,-0.06444523,-0.01791089,-0.03580 160,0.00390389,0.02004025,0.00144645,0.00103757,-0.00042260,-0.0015230 8,-0.00033476,-0.00022504,0.00013715,0.00002057,-0.00014703,0.00020718 ,-0.04519611,-0.00044467,0.01409827,0.41943739,0.00371157,-0.00549517, 0.00161425,-0.00368121,-0.00453572,-0.00306332,-0.00800097,-0.05591472 ,-0.00245264,-0.19254126,-0.24959428,-0.06837521,-0.01856214,0.0041879 1,-0.01178770,0.00389787,0.00785610,0.00201132,-0.00011145,-0.00005427 ,-0.00014299,-0.00010623,-0.00001273,0.00007345,-0.00050763,-0.0004428 9,-0.00015558,-0.00951584,-0.00729122,0.00075405,0.16535419,0.57201479 ,-0.00216170,0.00406674,-0.00090551,0.00249142,0.00122507,0.00434700,- 0.01052926,0.00581061,0.00136758,-0.09859062,-0.09624503,-0.09361795,- 0.01748456,-0.00847815,-0.00368106,-0.00373904,-0.00331058,-0.00011133 ,-0.00028404,0.00031984,0.00060366,0.00016951,0.00002006,-0.00031247,0 .00013533,0.00031002,-0.00014399,0.01462107,0.00308550,-0.00718759,0.2 2249129,0.02473841,0.24806426,0.00011986,-0.00087716,-0.00415331,0.000 42257,0.00007205,0.00026127,-0.00206937,-0.00024890,-0.00223932,-0.011 85008,0.02637696,-0.00941660,-0.04031894,0.03029193,0.00139347,0.00198 665,-0.02164946,-0.00264606,-0.00006448,0.00005321,-0.00008394,0.00001 512,-0.00032359,0.00028109,-0.00019840,0.00007391,0.00037843,0.0000397 3,0.00068410,0.00012413,-0.00161700,0.00085911,-0.00073100,0.05460883, -0.00100492,-0.00196305,-0.00065002,-0.00083604,0.00040032,-0.00042049 ,0.00122072,0.00087248,0.00066173,0.01373990,-0.01571077,0.00700499,0. 02960309,-0.21216194,0.01355302,-0.00818615,-0.03571886,-0.00471880,0. 00008081,-0.00006108,0.00000910,0.00000449,-0.00032634,0.00002097,-0.0 0000180,-0.00022725,0.00000603,-0.00060197,-0.00028033,-0.00003849,0.0 0089744,0.00039028,-0.00007597,-0.03403948,0.26417364,-0.00394028,-0.0 0085325,0.00606686,0.00002844,-0.00009926,-0.00003934,-0.00211270,0.00 046889,0.00094998,-0.00986393,0.01263763,0.00153380,0.00164628,0.01389 540,-0.04137020,-0.00251647,-0.01129575,0.00519297,-0.00015395,-0.0000 3354,0.00016680,0.00028772,-0.00016764,-0.00040805,0.00036590,0.000051 78,-0.00073466,0.00030499,0.00032808,-0.00019354,-0.00058452,0.0007883 0,-0.00063150,0.01611452,-0.01514310,0.03103013,-0.00793010,0.01401331 ,-0.00702767,0.00072525,0.00015793,-0.00053362,-0.00014336,0.00005135, -0.00005587,0.00119626,-0.00090035,-0.00341882,-0.03100240,-0.00510130 ,-0.01852260,-0.17170021,0.04524954,-0.06600878,0.00000282,0.00006423, -0.00004425,0.00056081,-0.00003303,0.00034733,-0.00008887,0.00011387,0 .00009562,0.00022776,-0.00019700,0.00017973,-0.00056918,-0.00016690,0. 00016249,-0.00044073,-0.00076040,0.00092459,0.20914072,0.02627242,-0.0 2099143,0.01291566,0.00004094,-0.00314807,-0.00006129,0.00014092,-0.00 010264,0.00001444,-0.00139588,-0.00140295,-0.00071741,-0.01728534,0.00 426572,-0.00890726,0.04497100,-0.04892411,0.02280191,0.00000080,-0.000 04203,0.00000017,0.00050822,-0.00062282,0.00025958,0.00041945,-0.00013 851,0.00019999,-0.00023516,0.00010160,0.00003014,-0.00025708,0.0001428 4,-0.00035352,-0.00086237,0.00017872,-0.00040355,-0.05229879,0.0705770 9,-0.00683073,0.00662961,0.00299165,-0.00053660,-0.00000216,0.00148518 ,-0.00019992,0.00026615,0.00013064,-0.00342539,-0.00094529,0.00586982, -0.01888141,-0.00271480,-0.00432063,-0.06584091,0.02308574,-0.07400627 ,-0.00002300,0.00002292,0.00002886,0.00035371,-0.00002511,0.00005208,0 .00010673,0.00005073,-0.00022802,0.00044874,-0.00011208,-0.00030506,-0 .00028379,0.00013179,0.00007176,0.00093769,-0.00033716,-0.00179641,0.0 9409883,-0.02583968,0.07030274,-0.00004528,-0.00001715,-0.00018923,0.0 0002646,0.00030786,0.00006700,-0.00145261,0.00005938,0.00075589,-0.026 18946,-0.00817623,-0.01988673,0.00077619,-0.00138349,-0.00389481,-0.00 021916,-0.00007257,0.00015029,0.00010458,-0.00017731,-0.00012302,0.000 00228,-0.00001179,-0.00000806,0.00000945,-0.00004575,0.00005579,0.0001 7251,-0.00034052,-0.00056211,-0.13683970,0.02748051,-0.08881985,0.0000 4621,-0.00007988,0.00005080,-0.00028269,-0.00001013,0.00026207,0.16768 075,-0.00009407,0.00040769,0.00001945,0.00029639,0.00006817,0.00037484 ,-0.00122921,-0.00082872,-0.00130038,-0.01813633,0.00339027,-0.0115610 6,-0.00148357,-0.00139167,0.00074502,-0.00052730,-0.00001610,-0.000262 00,-0.00000770,0.00009650,0.00014487,-0.00001821,-0.00003201,-0.000035 69,0.00003071,0.00004328,-0.00002216,-0.00003375,-0.00187264,-0.000405 52,0.02742264,-0.04076908,0.02341150,0.00005163,-0.00006100,0.00000911 ,0.00006917,-0.00006787,-0.00011127,-0.02493345,0.05015357,0.00090735, -0.00166945,0.00065928,-0.00132387,-0.00033912,-0.00086236,0.00455804, -0.00431750,-0.00004044,-0.00960603,0.00522895,-0.00189937,-0.00526252 ,-0.00048703,0.00313295,0.00087576,0.00214797,0.00013740,0.00008389,-0 .00024799,-0.00007474,-0.00004960,-0.00004577,0.00001042,0.00002225,-0 .00008672,-0.00002761,-0.00500255,-0.00071358,0.00127894,-0.10089586,0 .02009534,-0.10601759,0.00005779,0.00012523,-0.00001284,0.00010158,0.0 0004315,-0.00050000,0.11344599,-0.02179705,0.12291263,-0.00201031,0.00 321429,-0.00095646,0.00483346,0.00226903,0.00353430,-0.02936494,0.0056 4972,-0.00003651,-0.00403159,-0.00644411,-0.00105329,0.00099210,0.0001 4877,0.00082157,0.00054016,-0.00263513,0.00023926,0.00101877,-0.004187 49,0.00222417,-0.00042460,-0.00056254,-0.00027749,0.00004730,-0.000703 57,0.00008212,0.01351248,0.00499984,-0.01053144,0.00258616,0.00517381, 0.00212749,-0.00007803,0.00053560,0.00005986,-0.00061572,0.00028693,-0 .00030194,0.00089222,0.00133182,0.00227009,0.45566457,-0.00560744,0.00 986918,-0.00256481,0.01011024,0.00218700,0.00661357,-0.03198915,0.0200 8187,-0.01058234,-0.02068091,-0.02801007,-0.00697310,0.01030209,0.0007 1178,0.00620471,-0.00353932,-0.01036330,-0.00162376,-0.00478413,-0.002 98178,0.00684795,-0.00021832,-0.00030132,-0.00031835,-0.00024442,0.000 24531,0.00003040,0.04467895,-0.00378734,-0.01859510,0.04034259,-0.0016 1233,-0.01864904,0.00002333,0.00040241,-0.00032277,0.00024646,0.000007 46,-0.00003886,0.00141703,-0.00102551,0.00219068,-0.31226439,0.4233162 7,0.00289285,-0.00361098,0.00144006,-0.00507031,-0.00169335,-0.0042431 3,0.02560545,-0.01017453,0.00460834,0.00699911,0.01317862,0.00180391,- 0.00294469,-0.00054128,-0.00219341,0.00068243,0.00416611,0.00013831,0. 00215488,0.00354123,-0.00164602,-0.00017444,-0.00005582,0.00009695,-0. 00000792,-0.00006221,0.00028752,-0.02028571,-0.00121722,-0.00596509,-0 .01372841,-0.00574092,0.00674016,-0.00010303,0.00006056,0.00009792,-0. 00005545,-0.00001695,0.00012725,0.00316906,-0.00252282,-0.00224693,0.0 9612985,-0.02796897,0.09724970,-0.00550014,0.00853099,-0.00255186,0.00 790883,0.00212448,0.00528734,-0.02617203,0.01870001,-0.00923183,-0.037 45670,-0.03702106,-0.00337193,0.01101692,0.00126563,0.00760128,-0.0033 7398,-0.01059607,-0.00183045,-0.00103361,0.00018518,0.00130655,0.00018 504,0.00012468,-0.00005355,-0.00001367,0.00029025,-0.00010916,0.034123 92,0.00033635,-0.01152185,0.04254535,0.00690531,-0.01677294,0.00002996 ,-0.00026142,-0.00025004,0.00043572,-0.00011642,0.00002603,-0.00371220 ,0.00121748,0.00955872,-0.07735880,0.09994160,0.01769483,0.07188488,0. 00528520,-0.00944068,0.00237542,-0.00913093,-0.00219911,-0.00578035,0. 02512169,-0.02061502,0.01175478,0.02410860,0.03230327,0.00891151,-0.01 117043,-0.00074391,-0.00684917,0.00337885,0.01046525,0.00163052,0.0005 0354,0.00004017,-0.00112452,0.00018602,0.00028302,0.00026078,0.0000257 8,-0.00007101,0.00002201,-0.03918946,-0.01140765,0.01955784,-0.0458238 2,-0.00669438,0.02089031,-0.00005919,-0.00035292,0.00021552,-0.0001936 7,-0.00001951,0.00003387,0.00159974,-0.00049416,-0.00727943,0.15942756 ,-0.33189466,-0.01832861,-0.11586135,0.35734281,0.00363557,-0.00608495 ,0.00162209,-0.00513947,-0.00134337,-0.00321351,0.01679164,-0.01303852 ,0.00535098,0.02591647,0.02608025,0.00671486,-0.00902913,-0.00056870,- 0.00521404,0.00269903,0.00734088,0.00155581,0.00113369,-0.00022277,-0. 00172645,-0.00003731,-0.00003692,0.00002951,0.00006040,-0.00018692,-0. 00007847,-0.02046945,0.00385785,0.01025324,-0.02756711,-0.00611171,-0. 00027809,0.00014754,0.00020166,-0.00002061,-0.00028031,0.00012937,-0.0 0019838,0.00402842,-0.00222797,-0.01580205,0.01353902,-0.00240788,-0.0 2558260,0.00094159,-0.01360037,0.02662533,0.00071957,-0.00114875,0.000 25474,-0.00207260,-0.00104584,-0.00160332,0.00714997,-0.00269355,0.003 36723,-0.00033169,0.00321317,0.00125701,0.00018116,-0.00025090,-0.0000 8530,-0.00064598,0.00088504,-0.00037089,-0.00032496,0.00127151,-0.0003 9457,0.00026035,0.00035897,0.00021137,-0.00008204,0.00049411,0.0000300 3,-0.01786363,-0.00305969,0.00862495,-0.00269960,-0.00023895,0.0003162 7,0.00007217,-0.00033298,0.00001930,0.00044980,-0.00021513,0.00026541, -0.00044872,-0.00023775,-0.00075692,-0.36775159,0.17532897,-0.12000934 ,-0.00908084,-0.00243382,-0.00809726,0.39335952,-0.00012625,-0.0000433 5,-0.00006771,0.00020005,0.00046396,0.00038497,-0.00236120,0.00094529, -0.00113473,0.00056541,-0.00095549,-0.00030988,-0.00037916,0.00018962, -0.00018771,0.00042349,0.00000610,0.00022880,0.00094320,-0.00090210,-0 .00039801,-0.00002915,-0.00008080,-0.00004150,0.00013487,-0.00028004,- 0.00005921,0.00121563,0.00249664,-0.00142078,0.00155109,-0.00003890,-0 .00086003,-0.00002452,0.00000843,0.00001069,-0.00016270,0.00006568,-0. 00009499,-0.00049437,0.00015323,0.00022739,0.14329053,-0.07844929,0.04 901448,0.02406913,-0.01458736,0.00853865,-0.16913639,0.09117872,0.0002 8818,-0.00069936,0.00011558,-0.00076776,-0.00042559,-0.00030778,0.0029 1013,-0.00089221,0.00102314,0.00069041,0.00135142,0.00084951,-0.000352 48,-0.00006224,-0.00010626,-0.00005994,0.00052262,-0.00000824,-0.00073 078,0.00038811,-0.00053171,0.00015108,0.00016566,0.00006409,-0.0000489 4,0.00019687,-0.00008314,-0.00040489,-0.00177094,0.00552165,-0.0012326 7,0.00037525,0.00055346,0.00003976,-0.00015044,-0.00000477,0.00015093, -0.00007272,0.00005589,-0.00064573,0.00010298,-0.00068470,-0.11821129, 0.06303649,-0.05258527,0.00011613,-0.00758003,0.00092668,0.11899726,-0 .05444485,0.04641845,0.00021185,-0.00034206,0.00018636,-0.00036583,-0. 00064960,0.00016393,0.00017097,-0.00074484,-0.00408243,0.00192995,-0.0 2413564,0.00116516,-0.00183263,-0.00123067,0.00095120,0.00014666,0.000 47310,0.00009123,-0.00010641,-0.00001033,0.00023024,0.00001583,0.00001 612,-0.00003303,-0.00001570,-0.00006686,-0.00016589,-0.00024870,0.0002 8999,0.00033203,-0.03792140,0.01846338,-0.00161005,-0.00070116,-0.0000 5073,-0.00041479,0.00006175,0.00000132,-0.00013130,-0.00099191,0.01596 009,-0.00957584,-0.00019449,0.00108285,0.00053635,-0.00155627,0.001556 82,0.00009109,-0.00004596,-0.00012386,-0.00006995,0.04137691,0.0003923 0,-0.00076652,0.00015120,-0.00026694,-0.00025597,-0.00049194,-0.000738 90,-0.00238814,0.00133354,-0.00878969,-0.03202132,0.00233516,-0.001876 21,-0.00045490,-0.00142976,0.00079622,0.00072079,0.00034126,0.00013362 ,-0.00024506,-0.00020353,-0.00005670,-0.00005696,0.00001321,-0.0000683 7,-0.00011858,0.00003958,-0.00181411,0.00012821,0.00023058,0.01511912, -0.21124787,0.04420625,-0.00034022,0.00036137,-0.00008673,-0.00017523, 0.00012237,-0.00002230,0.00518376,-0.00808677,0.00704678,0.00127923,0. 00124585,-0.00011741,0.00187814,-0.00331325,-0.00125911,-0.00063367,-0 .00002143,-0.00037772,-0.01031071,0.25611827,-0.00031614,0.00061484,-0 .00025041,0.00063795,0.00020664,-0.00031393,-0.00370718,0.00043462,0.0 0458883,-0.00435336,-0.00754346,0.00536628,0.00195158,-0.00066666,-0.0 0147019,-0.00035629,-0.00077409,-0.00023730,0.00010606,0.00021056,-0.0 0021628,-0.00002292,0.00001115,0.00005354,-0.00007447,0.00000787,0.000 18124,0.00158393,0.00017335,-0.00062741,0.00035524,0.04738317,-0.05028 411,-0.00040639,-0.00012447,0.00017771,-0.00008082,-0.00002966,0.00023 032,-0.00800558,0.01493930,0.00010373,0.00041778,-0.00262563,-0.000601 67,0.00006689,-0.00052563,0.00114650,0.00001879,0.00021405,0.00015921, 0.01248217,-0.05173943,0.04173775,-0.00122910,0.00113951,-0.00050679,0 .00087992,0.00179608,-0.00249451,-0.03318273,-0.00637541,-0.02506501,- 0.00355076,-0.00306163,0.00011065,0.00117864,-0.00004047,0.00076718,-0 .00028221,-0.00138507,-0.00023615,0.00455114,-0.00122669,-0.00208994,- 0.00027385,-0.00006774,0.00014283,0.00009871,0.00007531,-0.00000172,-0 .08754068,-0.05381625,-0.06805265,0.00304872,0.00158679,-0.00179154,-0 .00000255,0.00007362,0.00003402,-0.00002723,0.00003416,-0.00004409,0.0 0047105,0.00032185,0.00059206,0.00174456,-0.00414830,0.00651563,-0.002 87421,0.00267161,0.00163706,-0.00084665,0.00044382,-0.00082044,0.00006 649,0.00028859,-0.00029745,0.11777069,-0.00060050,0.00159764,-0.000304 13,0.00291417,0.00021744,-0.00054882,-0.00121720,0.00925870,0.00146298 ,-0.00208037,-0.00303096,-0.00004309,0.00139078,0.00013459,0.00057606, -0.00052588,-0.00130781,-0.00034069,-0.01069784,-0.01815701,-0.0140857 5,-0.00015054,-0.00011181,0.00012650,0.00001092,-0.00002711,0.00001082 ,-0.05162355,-0.08223038,-0.06153918,0.00405846,-0.00088811,-0.0001114 0,-0.00006164,0.00007650,-0.00000002,0.00002374,-0.00000153,0.00002293 ,-0.00030557,0.00033236,-0.00012212,-0.00081461,0.00036095,0.00208983, -0.00171023,0.00139702,0.00094028,-0.00012283,-0.00014982,0.00033771,- 0.00017816,0.00028018,-0.00016653,0.06169032,0.09224903,0.00093246,-0. 00131126,0.00054541,-0.00377732,-0.00059230,0.00317679,-0.01136816,-0. 00782926,-0.00512084,0.00258454,0.00420084,-0.00101656,-0.00120687,-0. 00029773,-0.00065378,0.00029234,0.00141919,0.00029514,-0.00345978,-0.0 0701361,0.00248137,0.00020518,-0.00000299,-0.00042041,-0.00000634,-0.0 0004573,0.00002421,-0.08249163,-0.06420080,-0.10909670,-0.00429405,-0. 00013546,0.00142369,0.00004441,0.00001572,-0.00000540,-0.00003270,0.00 000767,0.00000824,0.00015056,0.00049846,-0.00006822,0.00992226,0.00774 836,-0.01752485,0.00309609,-0.00458608,-0.00211233,-0.00204504,0.00040 018,-0.00137649,-0.00014662,0.00003042,0.00025689,0.09160136,0.0716947 0,0.12918357||0.00000098,-0.00000145,0.00000041,-0.00000128,-0.0000002 1,-0.00000081,0.00000228,-0.00000219,0.00000233,0.00000723,0.00000699, 0.00000003,-0.00000227,-0.00000065,-0.00000213,0.00000055,0.00000212,0 .00000050,-0.00000027,-0.00000092,0.00000071,-0.00000003,0.,0.,0.,-0.0 0000004,0.00000010,-0.00000478,-0.00000272,0.00000097,-0.00001412,-0.0 0000048,0.00001129,0.00000006,0.00000005,0.,-0.00000007,0.,0.,0.000001 12,0.00000018,-0.00000264,0.00000172,0.00000928,-0.00000360,0.00000591 ,-0.00000933,-0.00000547,0.00000055,0.00000008,-0.00000040,0.00000214, -0.00000134,-0.00000231,0.00000028,0.00000064,0.00000103|||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:17:50 2018.