Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8772. 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 14-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xyl ylene diels Alder TS PM6 1.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 -3.00072 0.32629 -0.58979 C -2.09388 1.22069 -0.12585 C -0.86465 0.79342 0.52644 C -0.60181 -0.63391 0.6377 C -1.60623 -1.54833 0.10108 C -2.74794 -1.09276 -0.46918 H 0.01353 2.76079 0.60185 H -3.92892 0.6418 -1.06026 H -2.26173 2.29451 -0.21561 C 0.09836 1.71439 0.8739 C 0.60195 -1.11137 1.09332 H -1.40651 -2.61462 0.19668 H -3.50505 -1.77679 -0.85278 H 0.8397 -2.16606 1.0818 S 1.9877 -0.15515 -0.61704 O 1.44678 1.19531 -0.50897 O 3.25484 -0.64749 -0.1833 H 0.8882 1.51537 1.59034 H 1.23425 -0.56566 1.78306 Add virtual bond connecting atoms O16 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4557 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3771 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3728 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.123 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8485 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.0285 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.642 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2337 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1203 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3298 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4835 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.6803 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4959 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6517 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4797 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5726 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0426 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3744 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8079 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7043 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4878 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8228 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 97.0907 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.5818 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 97.4529 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.5564 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 85.3045 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.907 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.2276 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.707 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7679 calculate D2E/DX2 analytically ! ! A29 A(10,16,15) 122.7853 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4317 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.7937 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4553 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2449 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8198 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6464 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.289 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.8725 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.7651 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.849 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9563 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8982 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.123 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.7743 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.247 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.2622 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -108.6199 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 162.3214 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.4386 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 63.0809 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -25.9778 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5968 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4368 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.7039 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.456 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.5539 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.2122 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -0.7381 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.972 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2061 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.861 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.996 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0711 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) -57.7352 calculate D2E/DX2 analytically ! ! D36 D(7,10,16,15) 178.7496 calculate D2E/DX2 analytically ! ! D37 D(18,10,16,15) 65.5666 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,10) -102.2437 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 -3.000723 0.326294 -0.589785 2 6 0 -2.093877 1.220685 -0.125847 3 6 0 -0.864645 0.793419 0.526440 4 6 0 -0.601805 -0.633906 0.637695 5 6 0 -1.606229 -1.548327 0.101076 6 6 0 -2.747943 -1.092761 -0.469180 7 1 0 0.013527 2.760794 0.601849 8 1 0 -3.928919 0.641804 -1.060256 9 1 0 -2.261729 2.294508 -0.215612 10 6 0 0.098361 1.714391 0.873903 11 6 0 0.601945 -1.111367 1.093323 12 1 0 -1.406505 -2.614622 0.196675 13 1 0 -3.505053 -1.776790 -0.852783 14 1 0 0.839695 -2.166064 1.081799 15 16 0 1.987695 -0.155154 -0.617043 16 8 0 1.446777 1.195307 -0.508972 17 8 0 3.254837 -0.647490 -0.183295 18 1 0 0.888202 1.515370 1.590340 19 1 0 1.234246 -0.565658 1.783060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355560 0.000000 3 C 2.454994 1.455694 0.000000 4 C 2.860682 2.499757 1.455582 0.000000 5 C 2.436413 2.820766 2.492921 1.460477 0.000000 6 C 1.446430 2.428521 2.845302 2.457972 1.355080 7 H 4.053700 2.709729 2.155791 3.450204 4.630649 8 H 1.087399 2.139066 3.454036 3.947171 3.397095 9 H 2.135412 1.090563 2.180769 3.472620 3.911183 10 C 3.697772 2.459503 1.377062 2.461813 3.761412 11 C 4.228349 3.767267 2.469909 1.372800 2.459984 12 H 3.436428 3.909742 3.466569 2.182951 1.089043 13 H 2.178642 3.391859 3.934461 3.457826 2.137189 14 H 4.873895 4.640509 3.460020 2.150037 2.706651 15 S 5.011671 4.335140 3.216083 2.917033 3.920831 16 O 4.532325 3.561413 2.564423 2.976164 4.149763 17 O 6.343936 5.665873 4.421547 3.943082 4.952003 18 H 4.614172 3.453250 2.173837 2.783351 4.222124 19 H 4.935680 4.232180 2.798487 2.165087 3.444272 6 7 8 9 10 6 C 0.000000 7 H 4.860320 0.000000 8 H 2.180090 4.774473 0.000000 9 H 3.431369 2.462205 2.494870 0.000000 10 C 4.217276 1.084513 4.594605 2.663382 0.000000 11 C 3.696419 3.947330 5.314155 4.638310 2.878654 12 H 2.135153 5.574563 4.306595 5.000095 4.632884 13 H 1.090075 5.923346 2.464205 4.304336 5.306070 14 H 4.053229 5.018649 5.933987 5.585589 3.956100 15 S 4.829828 3.726364 5.986477 4.921341 3.047573 16 O 4.778338 2.395596 5.432162 3.879087 2.000004 17 O 6.026057 4.768537 7.351033 6.252111 4.081604 18 H 4.926005 1.814732 5.567174 3.713568 1.084777 19 H 4.605242 3.735063 6.016700 4.939340 2.704704 11 12 13 14 15 11 C 0.000000 12 H 2.664137 0.000000 13 H 4.593207 2.491431 0.000000 14 H 1.081223 2.455619 4.771894 0.000000 15 S 2.400000 4.269861 5.731977 2.871886 0.000000 16 O 2.932889 4.811935 5.785515 3.768012 1.458772 17 O 2.980398 5.073667 6.886192 3.120808 1.426948 18 H 2.688627 4.925933 6.008981 3.716709 2.978603 19 H 1.083208 3.699789 5.556569 1.791295 2.548861 16 17 18 19 16 O 0.000000 17 O 2.602124 0.000000 18 H 2.195804 3.663974 0.000000 19 H 2.898203 2.820645 2.118387 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 -3.000723 0.326294 -0.589785 2 6 0 -2.093877 1.220685 -0.125847 3 6 0 -0.864645 0.793419 0.526440 4 6 0 -0.601805 -0.633906 0.637695 5 6 0 -1.606229 -1.548327 0.101076 6 6 0 -2.747943 -1.092761 -0.469180 7 1 0 0.013527 2.760794 0.601849 8 1 0 -3.928919 0.641804 -1.060256 9 1 0 -2.261729 2.294508 -0.215612 10 6 0 0.098361 1.714391 0.873903 11 6 0 0.601945 -1.111367 1.093323 12 1 0 -1.406505 -2.614622 0.196675 13 1 0 -3.505053 -1.776790 -0.852783 14 1 0 0.839695 -2.166064 1.081799 15 16 0 1.987695 -0.155154 -0.617043 16 8 0 1.446777 1.195307 -0.508972 17 8 0 3.254837 -0.647490 -0.183295 18 1 0 0.888202 1.515370 1.590340 19 1 0 1.234246 -0.565658 1.783060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170430 0.6904960 0.5923782 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 337.4698172279 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) = -0.356310707923E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-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=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-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 -- -1.17035 -1.10101 -1.08251 -1.01649 -0.99012 Alpha occ. eigenvalues -- -0.90384 -0.84756 -0.77479 -0.75076 -0.71702 Alpha occ. eigenvalues -- -0.63537 -0.61213 -0.59172 -0.56593 -0.54707 Alpha occ. eigenvalues -- -0.54126 -0.52932 -0.51817 -0.51250 -0.49643 Alpha occ. eigenvalues -- -0.48079 -0.45684 -0.44770 -0.43499 -0.42975 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34517 -0.31020 Alpha virt. eigenvalues -- -0.03513 -0.01762 0.02046 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08912 0.09987 0.14110 0.14241 0.15936 Alpha virt. eigenvalues -- 0.16801 0.18095 0.18655 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20947 0.21162 0.21440 0.22159 Alpha virt. eigenvalues -- 0.22342 0.22483 0.23729 0.27421 0.28383 Alpha virt. eigenvalues -- 0.28938 0.29533 0.32615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.063935 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.792550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260904 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.054961 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 0.853309 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846019 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858423 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.066119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.548453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840026 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 0.859627 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824854 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628122 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624966 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855703 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 0.823926 Mulliken charges: 1 1 C -0.226300 2 C -0.063935 3 C -0.163111 4 C 0.207450 5 C -0.260904 6 C -0.054961 7 H 0.146691 8 H 0.153981 9 H 0.141577 10 C -0.066119 11 C -0.548453 12 H 0.159974 13 H 0.140373 14 H 0.175146 15 S 1.191310 16 O -0.628122 17 O -0.624966 18 H 0.144297 19 H 0.176074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072319 2 C 0.077641 3 C -0.163111 4 C 0.207450 5 C -0.100930 6 C 0.085412 10 C 0.224869 11 C -0.197233 15 S 1.191310 16 O -0.628122 17 O -0.624966 APT charges: 1 1 C -0.226300 2 C -0.063935 3 C -0.163111 4 C 0.207450 5 C -0.260904 6 C -0.054961 7 H 0.146691 8 H 0.153981 9 H 0.141577 10 C -0.066119 11 C -0.548453 12 H 0.159974 13 H 0.140373 14 H 0.175146 15 S 1.191310 16 O -0.628122 17 O -0.624966 18 H 0.144297 19 H 0.176074 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072319 2 C 0.077641 3 C -0.163111 4 C 0.207450 5 C -0.100930 6 C 0.085412 10 C 0.224869 11 C -0.197233 15 S 1.191310 16 O -0.628122 17 O -0.624966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4829 Y= 0.7205 Z= -0.5293 Tot= 2.6389 N-N= 3.374698172279D+02 E-N=-6.034613616675D+02 KE=-3.431251588708D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.181 -15.564 106.953 17.163 -1.724 38.812 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 0.000007649 0.000005140 0.000005143 2 6 -0.000016439 0.000004427 -0.000009141 3 6 -0.000010959 -0.000024829 -0.000002016 4 6 0.000023076 -0.000004740 0.000012300 5 6 -0.000002042 -0.000001348 -0.000005463 6 6 0.000007836 -0.000006579 0.000002642 7 1 0.000003831 0.000006586 0.000005880 8 1 -0.000000228 -0.000001341 -0.000002970 9 1 0.000000806 -0.000003594 0.000003782 10 6 0.000710110 -0.000260069 -0.000682536 11 6 0.002717633 0.001881430 -0.003357108 12 1 -0.000000157 0.000001004 -0.000000103 13 1 -0.000000861 0.000001858 0.000002124 14 1 -0.000010564 0.000004297 -0.000003517 15 16 -0.002679087 -0.001874097 0.003397118 16 8 -0.000704685 0.000267904 0.000691483 17 8 -0.000029176 -0.000009845 -0.000009301 18 1 -0.000003798 0.000004860 -0.000018994 19 1 -0.000012946 0.000008936 -0.000029323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397118 RMS 0.000903354 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 0.012952752 RMS 0.002590945 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 --- -0.08595 0.00709 0.00852 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04345 Eigenvalues --- 0.04959 0.06424 0.07049 0.07883 0.08460 Eigenvalues --- 0.10268 0.10710 0.10934 0.10967 0.11182 Eigenvalues --- 0.11214 0.14193 0.14848 0.15034 0.16484 Eigenvalues --- 0.19994 0.23603 0.25802 0.26251 0.26372 Eigenvalues --- 0.26651 0.27392 0.27500 0.27958 0.28060 Eigenvalues --- 0.29291 0.40557 0.41588 0.42439 0.45498 Eigenvalues --- 0.49578 0.61732 0.63726 0.66883 0.70732 Eigenvalues --- 0.85473 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D22 1 -0.71054 0.30478 0.25658 0.21679 -0.18409 A28 R9 R7 D19 D21 1 -0.16318 0.15912 0.14215 -0.13899 -0.13791 RFO step: Lambda0=1.081843495D-03 Lambda=-1.44951936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02812733 RMS(Int)= 0.00040148 Iteration 2 RMS(Cart)= 0.00056722 RMS(Int)= 0.00017801 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56164 0.00024 0.00000 -0.00275 -0.00275 2.55889 R2 2.73336 0.00059 0.00000 0.00301 0.00301 2.73637 R3 2.05489 0.00000 0.00000 0.00054 0.00054 2.05543 R4 2.75086 -0.00033 0.00000 0.00606 0.00607 2.75693 R5 2.06087 0.00000 0.00000 0.00015 0.00015 2.06102 R6 2.75065 -0.00220 0.00000 0.00712 0.00712 2.75777 R7 2.60227 -0.00228 0.00000 -0.01290 -0.01290 2.58937 R8 2.75990 -0.00021 0.00000 0.00121 0.00121 2.76112 R9 2.59422 0.00058 0.00000 -0.00145 -0.00145 2.59277 R10 2.56073 0.00034 0.00000 -0.00160 -0.00160 2.55913 R11 2.05799 0.00000 0.00000 0.00043 0.00043 2.05842 R12 2.05994 0.00000 0.00000 0.00017 0.00017 2.06011 R13 2.04943 0.00000 0.00000 -0.00175 -0.00175 2.04768 R14 3.77946 -0.00470 0.00000 0.14421 0.14421 3.92367 R15 2.04993 -0.00002 0.00000 -0.00200 -0.00200 2.04793 R16 2.04322 -0.00001 0.00000 0.00255 0.00255 2.04577 R17 2.04697 -0.00002 0.00000 0.00367 0.00367 2.05064 R18 2.75668 0.00049 0.00000 -0.00967 -0.00967 2.74701 R19 2.69654 -0.00003 0.00000 0.00208 0.00208 2.69862 A1 2.09654 0.00001 0.00000 0.00103 0.00103 2.09757 A2 2.12666 0.00000 0.00000 0.00056 0.00056 2.12722 A3 2.05999 -0.00001 0.00000 -0.00159 -0.00159 2.05840 A4 2.12305 -0.00094 0.00000 0.00090 0.00090 2.12395 A5 2.11593 0.00047 0.00000 0.00136 0.00136 2.11729 A6 2.04413 0.00046 0.00000 -0.00225 -0.00225 2.04188 A7 2.06525 0.00110 0.00000 -0.00316 -0.00316 2.06208 A8 2.10283 0.00496 0.00000 -0.00032 -0.00033 2.10250 A9 2.10627 -0.00623 0.00000 0.00421 0.00420 2.11047 A10 2.05069 0.00036 0.00000 0.00030 0.00031 2.05100 A11 2.12322 -0.00291 0.00000 -0.00053 -0.00053 2.12269 A12 2.10277 0.00239 0.00000 -0.00008 -0.00008 2.10269 A13 2.12184 -0.00066 0.00000 0.00075 0.00075 2.12259 A14 2.04278 0.00032 0.00000 -0.00079 -0.00079 2.04199 A15 2.11838 0.00035 0.00000 0.00005 0.00005 2.11843 A16 2.10850 0.00010 0.00000 0.00023 0.00023 2.10873 A17 2.05433 -0.00005 0.00000 -0.00102 -0.00102 2.05331 A18 2.12036 -0.00005 0.00000 0.00078 0.00079 2.12115 A19 2.12621 0.00137 0.00000 0.00536 0.00501 2.13121 A20 1.69455 -0.01002 0.00000 -0.02434 -0.02414 1.67041 A21 2.15691 -0.00054 0.00000 0.00834 0.00725 2.16416 A22 1.70087 0.00781 0.00000 0.02369 0.02374 1.72461 A23 1.98193 -0.00025 0.00000 -0.00269 -0.00295 1.97898 A24 1.48884 0.00016 0.00000 -0.05256 -0.05240 1.43644 A25 2.12768 0.00000 0.00000 -0.00128 -0.00136 2.12632 A26 2.15073 -0.00001 0.00000 -0.00420 -0.00428 2.14645 A27 1.94965 0.00002 0.00000 -0.00164 -0.00172 1.94794 A28 2.24742 0.00005 0.00000 -0.00089 -0.00089 2.24654 A29 2.14301 -0.01295 0.00000 -0.01411 -0.01411 2.12890 D1 -0.02303 -0.00053 0.00000 0.00206 0.00206 -0.02097 D2 3.13167 -0.00006 0.00000 0.00105 0.00105 3.13272 D3 3.12054 -0.00043 0.00000 0.00213 0.00213 3.12266 D4 -0.00795 0.00004 0.00000 0.00112 0.00112 -0.00683 D5 -0.00427 -0.00039 0.00000 -0.00079 -0.00079 -0.00507 D6 3.13845 0.00019 0.00000 -0.00096 -0.00096 3.13749 D7 3.13542 -0.00049 0.00000 -0.00086 -0.00086 3.13456 D8 -0.00504 0.00009 0.00000 -0.00102 -0.00102 -0.00606 D9 0.03268 0.00133 0.00000 -0.00187 -0.00186 0.03082 D10 3.03277 -0.00046 0.00000 0.00425 0.00424 3.03701 D11 -3.12150 0.00088 0.00000 -0.00088 -0.00087 -3.12237 D12 -0.12141 -0.00091 0.00000 0.00524 0.00523 -0.11618 D13 -0.01568 -0.00118 0.00000 0.00035 0.00035 -0.01533 D14 3.00411 -0.00254 0.00000 -0.00248 -0.00249 3.00163 D15 -3.01548 -0.00033 0.00000 -0.00539 -0.00539 -3.02087 D16 0.00431 -0.00169 0.00000 -0.00823 -0.00823 -0.00392 D17 -0.09184 -0.00266 0.00000 -0.01561 -0.01566 -0.10751 D18 -1.89578 -0.00578 0.00000 -0.02947 -0.02953 -1.92530 D19 2.83304 0.00072 0.00000 0.04907 0.04915 2.88220 D20 2.90490 -0.00387 0.00000 -0.00996 -0.01000 2.89490 D21 1.10097 -0.00700 0.00000 -0.02382 -0.02386 1.07711 D22 -0.45340 -0.00050 0.00000 0.05472 0.05482 -0.39858 D23 -0.01042 0.00029 0.00000 0.00093 0.00093 -0.00949 D24 -3.13176 -0.00016 0.00000 0.00026 0.00026 -3.13150 D25 -3.03171 0.00201 0.00000 0.00376 0.00376 -3.02794 D26 0.13013 0.00157 0.00000 0.00310 0.00310 0.13323 D27 -3.02909 0.00077 0.00000 -0.01697 -0.01696 -3.04604 D28 0.49240 0.00076 0.00000 0.00701 0.00700 0.49940 D29 -0.01288 -0.00078 0.00000 -0.01987 -0.01985 -0.03273 D30 -2.77458 -0.00079 0.00000 0.00412 0.00410 -2.77048 D31 0.02105 0.00051 0.00000 -0.00072 -0.00072 0.02033 D32 -3.12171 -0.00010 0.00000 -0.00055 -0.00055 -3.12226 D33 3.14152 0.00097 0.00000 -0.00003 -0.00003 3.14149 D34 -0.00124 0.00037 0.00000 0.00014 0.00014 -0.00110 D35 -1.00767 0.00068 0.00000 0.01300 0.01227 -0.99540 D36 3.11977 -0.00018 0.00000 0.00769 0.00758 3.12735 D37 1.14435 0.00032 0.00000 0.01682 0.01766 1.16201 D38 -1.78449 0.00001 0.00000 -0.02892 -0.02892 -1.81341 Item Value Threshold Converged? Maximum Force 0.012953 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.125601 0.001800 NO RMS Displacement 0.028381 0.001200 NO Predicted change in Energy=-1.934328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004903 0.326528 -0.585623 2 6 0 -2.108913 1.226149 -0.115005 3 6 0 -0.871375 0.807587 0.534383 4 6 0 -0.595480 -0.621990 0.633873 5 6 0 -1.592738 -1.541298 0.090529 6 6 0 -2.738083 -1.092455 -0.475755 7 1 0 -0.014436 2.779418 0.621979 8 1 0 -3.936471 0.635058 -1.054715 9 1 0 -2.287313 2.299087 -0.195505 10 6 0 0.073445 1.733546 0.891400 11 6 0 0.613486 -1.091882 1.081173 12 1 0 -1.382824 -2.606570 0.177929 13 1 0 -3.489350 -1.780036 -0.864716 14 1 0 0.853608 -2.147468 1.074545 15 16 0 1.979672 -0.205011 -0.601685 16 8 0 1.474935 1.156187 -0.527609 17 8 0 3.242713 -0.713955 -0.171542 18 1 0 0.893280 1.531762 1.570808 19 1 0 1.238605 -0.544225 1.778924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354104 0.000000 3 C 2.457188 1.458904 0.000000 4 C 2.862197 2.503381 1.459351 0.000000 5 C 2.437245 2.822666 2.496924 1.461120 0.000000 6 C 1.448024 2.429386 2.848707 2.458324 1.354235 7 H 4.051897 2.709728 2.151776 3.450700 4.630557 8 H 1.087685 2.138320 3.456850 3.948889 3.397234 9 H 2.134975 1.090643 2.182244 3.476041 3.913158 10 C 3.692902 2.456215 1.370236 2.462180 3.760607 11 C 4.228810 3.770355 2.472201 1.372034 2.459832 12 H 3.437617 3.911873 3.470605 2.183197 1.089269 13 H 2.179493 3.391875 3.937900 3.458514 2.136967 14 H 4.874928 4.644659 3.464057 2.149682 2.705612 15 S 5.012862 4.359084 3.231792 2.886501 3.876459 16 O 4.556385 3.608200 2.598946 2.966070 4.131481 17 O 6.347187 5.692724 4.442876 3.922866 4.912714 18 H 4.615042 3.456665 2.170856 2.780810 4.220806 19 H 4.935246 4.234037 2.797909 2.163575 3.444028 6 7 8 9 10 6 C 0.000000 7 H 4.859493 0.000000 8 H 2.180741 4.774091 0.000000 9 H 3.432825 2.462715 2.495387 0.000000 10 C 4.214271 1.083587 4.590585 2.659771 0.000000 11 C 3.695543 3.948685 5.314740 4.641467 2.882829 12 H 2.134613 5.574812 4.306818 5.002302 4.633181 13 H 1.090165 5.922323 2.463472 4.304879 5.303085 14 H 4.051756 5.023199 5.934733 5.590194 3.962886 15 S 4.802148 3.792181 5.992638 4.964137 3.101775 16 O 4.775835 2.484885 5.461935 3.946014 2.076319 17 O 6.000477 4.841731 7.358024 6.297634 4.142991 18 H 4.925620 1.811318 5.569914 3.718175 1.083716 19 H 4.604147 3.735671 6.016779 4.941143 2.708051 11 12 13 14 15 11 C 0.000000 12 H 2.663716 0.000000 13 H 4.592745 2.491529 0.000000 14 H 1.082573 2.452819 4.770432 0.000000 15 S 2.342011 4.204957 5.697376 2.801948 0.000000 16 O 2.895529 4.777333 5.777471 3.723853 1.453653 17 O 2.936828 5.009961 6.851109 3.052133 1.428048 18 H 2.683568 4.924079 6.008929 3.712760 2.986027 19 H 1.085153 3.699775 5.556042 1.792975 2.516256 16 17 18 19 16 O 0.000000 17 O 2.597934 0.000000 18 H 2.209691 3.687665 0.000000 19 H 2.875299 2.801709 2.114778 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 -3.010724 0.270702 -0.590472 2 6 0 -2.130803 1.196861 -0.141511 3 6 0 -0.884966 0.815629 0.514960 4 6 0 -0.582749 -0.606078 0.645800 5 6 0 -1.563652 -1.555392 0.124740 6 6 0 -2.717761 -1.140350 -0.449477 7 1 0 -0.064258 2.804295 0.557181 8 1 0 -3.948394 0.551574 -1.064755 9 1 0 -2.328971 2.264288 -0.245586 10 6 0 0.043150 1.766477 0.849681 11 6 0 0.635206 -1.043647 1.101425 12 1 0 -1.334107 -2.614425 0.235490 13 1 0 -3.456773 -1.850084 -0.821767 14 1 0 0.894656 -2.094541 1.117904 15 16 0 1.982744 -0.169636 -0.603058 16 8 0 1.453199 1.183398 -0.558468 17 8 0 3.255460 -0.645633 -0.163807 18 1 0 0.867412 1.594949 1.532037 19 1 0 1.251052 -0.469206 1.785755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147175 0.6914853 0.5924007 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 337.4071434399 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013694 0.000004 -0.005623 Ang= 1.70 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) = -0.372353379407E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000070353 -0.000193380 -0.000035464 2 6 0.000187352 0.000020121 0.000171973 3 6 -0.000659267 -0.000632438 -0.000331798 4 6 -0.000533023 0.000195083 -0.000048656 5 6 0.000158636 0.000041543 0.000122395 6 6 -0.000102953 0.000148233 -0.000052090 7 1 -0.000129263 0.000187493 0.000194163 8 1 0.000007258 0.000000560 -0.000004588 9 1 -0.000000881 -0.000002557 -0.000003060 10 6 0.000813076 0.000129962 -0.000378008 11 6 0.000418703 0.000003319 -0.000098157 12 1 -0.000003852 0.000002008 -0.000000660 13 1 0.000002378 -0.000001109 -0.000000437 14 1 -0.000078781 -0.000097245 0.000129737 15 16 0.000157885 -0.000552257 -0.000240615 16 8 -0.000247512 0.000765916 0.000240580 17 8 0.000097671 -0.000011883 0.000026083 18 1 0.000074140 0.000018567 0.000099597 19 1 -0.000091213 -0.000021934 0.000209006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813076 RMS 0.000256675 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 0.000876439 RMS 0.000186109 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 --- -0.08605 0.00708 0.00847 0.00909 0.01120 Eigenvalues --- 0.01651 0.01951 0.02275 0.02287 0.02472 Eigenvalues --- 0.02598 0.02784 0.03047 0.03260 0.04345 Eigenvalues --- 0.04958 0.06422 0.07051 0.07882 0.08464 Eigenvalues --- 0.10270 0.10714 0.10942 0.11011 0.11191 Eigenvalues --- 0.11216 0.14192 0.14848 0.15033 0.16484 Eigenvalues --- 0.20006 0.23608 0.25802 0.26251 0.26371 Eigenvalues --- 0.26650 0.27392 0.27500 0.27959 0.28060 Eigenvalues --- 0.29274 0.40557 0.41593 0.42440 0.45497 Eigenvalues --- 0.49611 0.61771 0.63726 0.66901 0.70737 Eigenvalues --- 0.85793 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D22 1 -0.70932 0.30523 0.25538 0.21404 -0.18634 A28 R9 D21 R7 D19 1 -0.16273 0.15844 -0.14195 0.13917 -0.13889 RFO step: Lambda0=7.413534992D-07 Lambda=-1.11038523D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328781 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R4 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R5 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R6 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R7 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R8 2.76112 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R9 2.59277 0.00034 0.00000 -0.00023 -0.00023 2.59254 R10 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R11 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R14 3.92367 -0.00007 0.00000 -0.00085 -0.00085 3.92282 R15 2.04793 0.00012 0.00000 0.00046 0.00046 2.04839 R16 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R17 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R18 2.74701 0.00063 0.00000 0.00081 0.00081 2.74782 R19 2.69862 0.00010 0.00000 -0.00030 -0.00030 2.69831 A1 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A2 2.12722 0.00001 0.00000 -0.00006 -0.00006 2.12716 A3 2.05840 0.00002 0.00000 0.00006 0.00006 2.05846 A4 2.12395 0.00003 0.00000 -0.00016 -0.00016 2.12380 A5 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A6 2.04188 -0.00001 0.00000 0.00020 0.00020 2.04208 A7 2.06208 0.00000 0.00000 0.00028 0.00028 2.06236 A8 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A9 2.11047 0.00015 0.00000 -0.00046 -0.00046 2.11001 A10 2.05100 0.00003 0.00000 -0.00003 -0.00003 2.05096 A11 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A12 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A13 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A14 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A15 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A16 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A17 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A18 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A19 2.13121 -0.00003 0.00000 0.00025 0.00024 2.13146 A20 1.67041 0.00061 0.00000 0.00280 0.00280 1.67321 A21 2.16416 0.00001 0.00000 0.00004 0.00004 2.16420 A22 1.72461 -0.00031 0.00000 0.00335 0.00335 1.72796 A23 1.97898 -0.00002 0.00000 -0.00092 -0.00092 1.97806 A24 1.43644 -0.00002 0.00000 -0.00205 -0.00205 1.43440 A25 2.12632 -0.00006 0.00000 -0.00006 -0.00006 2.12626 A26 2.14645 -0.00008 0.00000 0.00009 0.00009 2.14654 A27 1.94794 0.00003 0.00000 0.00001 0.00001 1.94794 A28 2.24654 -0.00006 0.00000 0.00014 0.00014 2.24668 A29 2.12890 0.00050 0.00000 -0.00093 -0.00093 2.12797 D1 -0.02097 0.00004 0.00000 0.00053 0.00053 -0.02044 D2 3.13272 0.00000 0.00000 0.00006 0.00006 3.13278 D3 3.12266 0.00004 0.00000 0.00053 0.00053 3.12319 D4 -0.00683 0.00000 0.00000 0.00005 0.00005 -0.00678 D5 -0.00507 0.00003 0.00000 0.00018 0.00018 -0.00489 D6 3.13749 -0.00001 0.00000 0.00005 0.00005 3.13754 D7 3.13456 0.00003 0.00000 0.00018 0.00018 3.13474 D8 -0.00606 -0.00001 0.00000 0.00005 0.00005 -0.00601 D9 0.03082 -0.00010 0.00000 -0.00117 -0.00117 0.02965 D10 3.03701 0.00002 0.00000 0.00160 0.00160 3.03862 D11 -3.12237 -0.00006 0.00000 -0.00072 -0.00072 -3.12310 D12 -0.11618 0.00006 0.00000 0.00206 0.00206 -0.11412 D13 -0.01533 0.00009 0.00000 0.00110 0.00110 -0.01422 D14 3.00163 0.00020 0.00000 0.00242 0.00242 3.00404 D15 -3.02087 -0.00001 0.00000 -0.00177 -0.00176 -3.02264 D16 -0.00392 0.00010 0.00000 -0.00045 -0.00045 -0.00437 D17 -0.10751 0.00030 0.00000 0.00615 0.00615 -0.10135 D18 -1.92530 0.00028 0.00000 0.00015 0.00015 -1.92515 D19 2.88220 -0.00010 0.00000 0.00075 0.00075 2.88295 D20 2.89490 0.00042 0.00000 0.00907 0.00907 2.90397 D21 1.07711 0.00039 0.00000 0.00307 0.00307 1.08017 D22 -0.39858 0.00001 0.00000 0.00366 0.00366 -0.39492 D23 -0.00949 -0.00002 0.00000 -0.00046 -0.00046 -0.00995 D24 -3.13150 0.00001 0.00000 -0.00051 -0.00051 -3.13201 D25 -3.02794 -0.00014 0.00000 -0.00170 -0.00170 -3.02965 D26 0.13323 -0.00011 0.00000 -0.00175 -0.00175 0.13148 D27 -3.04604 -0.00020 0.00000 -0.00241 -0.00241 -3.04845 D28 0.49940 0.00013 0.00000 -0.00251 -0.00251 0.49688 D29 -0.03273 -0.00008 0.00000 -0.00109 -0.00109 -0.03383 D30 -2.77048 0.00025 0.00000 -0.00120 -0.00120 -2.77168 D31 0.02033 -0.00004 0.00000 -0.00020 -0.00020 0.02013 D32 -3.12226 0.00001 0.00000 -0.00007 -0.00007 -3.12233 D33 3.14149 -0.00007 0.00000 -0.00015 -0.00015 3.14134 D34 -0.00110 -0.00003 0.00000 -0.00001 -0.00001 -0.00112 D35 -0.99540 0.00008 0.00000 0.00472 0.00473 -0.99067 D36 3.12735 0.00003 0.00000 0.00300 0.00300 3.13034 D37 1.16201 0.00003 0.00000 0.00444 0.00444 1.16645 D38 -1.81341 -0.00002 0.00000 -0.00504 -0.00504 -1.81845 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013651 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-5.181264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004751 0.326098 -0.586548 2 6 0 -2.108293 1.225686 -0.116466 3 6 0 -0.870960 0.806839 0.532552 4 6 0 -0.596021 -0.622734 0.633858 5 6 0 -1.593602 -1.541990 0.091155 6 6 0 -2.738621 -1.092881 -0.475689 7 1 0 -0.015968 2.779904 0.627935 8 1 0 -3.936115 0.634801 -1.055884 9 1 0 -2.286234 2.298637 -0.197685 10 6 0 0.074243 1.732442 0.891105 11 6 0 0.611926 -1.092453 1.083709 12 1 0 -1.384315 -2.607295 0.179397 13 1 0 -3.490165 -1.780377 -0.864255 14 1 0 0.850872 -2.148348 1.080606 15 16 0 1.981381 -0.201147 -0.605537 16 8 0 1.479138 1.161145 -0.526329 17 8 0 3.243809 -0.713987 -0.178766 18 1 0 0.894478 1.529421 1.570050 19 1 0 1.237054 -0.543327 1.780179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354205 0.000000 3 C 2.456941 1.458647 0.000000 4 C 2.862106 2.503319 1.459292 0.000000 5 C 2.437288 2.822772 2.496806 1.461070 0.000000 6 C 1.447970 2.429426 2.848446 2.458224 1.354281 7 H 4.053264 2.710636 2.152462 3.451730 4.632043 8 H 1.087664 2.138361 3.456574 3.948778 3.397275 9 H 2.135039 1.090635 2.182134 3.476017 3.913257 10 C 3.693435 2.456718 1.370660 2.462171 3.760789 11 C 4.228758 3.770117 2.471848 1.371911 2.460001 12 H 3.437627 3.911959 3.470528 2.183214 1.089249 13 H 2.179447 3.391928 3.937638 3.458402 2.136957 14 H 4.875255 4.644754 3.463841 2.149554 2.705945 15 S 5.013967 4.358954 3.232203 2.890820 3.881204 16 O 4.561380 3.611345 2.601869 2.972296 4.138835 17 O 6.347642 5.693083 4.444120 3.925936 4.915180 18 H 4.615505 3.457343 2.171474 2.780254 4.220336 19 H 4.934592 4.232967 2.797006 2.163451 3.444233 6 7 8 9 10 6 C 0.000000 7 H 4.860997 0.000000 8 H 2.180712 4.775381 0.000000 9 H 3.432833 2.463204 2.495389 0.000000 10 C 4.214592 1.083777 4.591138 2.660431 0.000000 11 C 3.695658 3.949320 5.314691 4.641206 2.882053 12 H 2.134650 5.576331 4.306831 5.002382 4.633275 13 H 1.090161 5.923920 2.463469 4.304895 5.303413 14 H 4.052225 5.024339 5.935128 5.590272 3.962271 15 S 4.805255 3.794406 5.993195 4.962641 3.100949 16 O 4.782541 2.487579 5.466483 3.947141 2.075869 17 O 6.001766 4.846048 7.357980 6.297431 4.144368 18 H 4.925538 1.811133 5.570503 3.719343 1.083960 19 H 4.604013 3.733844 6.016054 4.939865 2.705865 11 12 13 14 15 11 C 0.000000 12 H 2.664114 0.000000 13 H 4.592924 2.491507 0.000000 14 H 1.082598 2.453339 4.771005 0.000000 15 S 2.350189 4.211126 5.700765 2.812955 0.000000 16 O 2.902238 4.785243 5.784524 3.732251 1.454084 17 O 2.943448 5.013225 6.852261 3.060973 1.427887 18 H 2.681526 4.923335 6.008802 3.710450 2.984862 19 H 1.085078 3.700546 5.556070 1.792939 2.522449 16 17 18 19 16 O 0.000000 17 O 2.598265 0.000000 18 H 2.207320 3.689253 0.000000 19 H 2.878160 2.809565 2.111349 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 -3.010313 0.273658 -0.592658 2 6 0 -2.129232 1.198305 -0.142551 3 6 0 -0.884652 0.814672 0.514331 4 6 0 -0.585201 -0.607491 0.645913 5 6 0 -1.567080 -1.555082 0.123695 6 6 0 -2.719848 -1.137863 -0.451745 7 1 0 -0.063582 2.803685 0.566950 8 1 0 -3.947013 0.556266 -1.067778 9 1 0 -2.325577 2.266072 -0.246513 10 6 0 0.044677 1.763780 0.852345 11 6 0 0.630795 -1.046731 1.104781 12 1 0 -1.339522 -2.614518 0.234493 13 1 0 -3.459641 -1.846274 -0.824991 14 1 0 0.887811 -2.098202 1.124030 15 16 0 1.984120 -0.168355 -0.604124 16 8 0 1.458621 1.186511 -0.553627 17 8 0 3.255318 -0.650260 -0.167452 18 1 0 0.868533 1.589384 1.534853 19 1 0 1.246681 -0.472231 1.788906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117812 0.6907875 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 337.3184918262 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000742 0.000209 0.000453 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) = -0.372757734397E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.000001302 -0.000001920 -0.000000552 2 6 0.000001949 -0.000006160 0.000001900 3 6 -0.000018706 0.000021562 0.000021494 4 6 0.000045015 0.000003105 -0.000017532 5 6 -0.000000973 -0.000003054 -0.000004048 6 6 -0.000000394 0.000000580 0.000001189 7 1 -0.000028724 -0.000002001 -0.000007699 8 1 -0.000000212 0.000000326 0.000000571 9 1 -0.000000520 -0.000000335 -0.000000025 10 6 0.000066388 -0.000000517 -0.000041128 11 6 0.000016945 0.000036513 -0.000019398 12 1 0.000000674 -0.000000014 -0.000000537 13 1 0.000000389 -0.000000003 0.000000004 14 1 0.000020410 0.000028101 -0.000031983 15 16 -0.000064342 -0.000042917 0.000071895 16 8 -0.000009888 -0.000026109 0.000052004 17 8 -0.000020756 0.000000996 0.000000814 18 1 -0.000016983 0.000000820 0.000006386 19 1 0.000008428 -0.000008972 -0.000033354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071895 RMS 0.000023536 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 0.000336781 RMS 0.000077812 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 --- -0.08054 0.00394 0.00737 0.00898 0.01116 Eigenvalues --- 0.01654 0.01674 0.02191 0.02281 0.02386 Eigenvalues --- 0.02635 0.02768 0.03046 0.03254 0.04350 Eigenvalues --- 0.04960 0.06459 0.07051 0.07885 0.08479 Eigenvalues --- 0.10278 0.10721 0.10945 0.11124 0.11211 Eigenvalues --- 0.11335 0.14195 0.14848 0.15031 0.16484 Eigenvalues --- 0.20052 0.23703 0.25814 0.26251 0.26371 Eigenvalues --- 0.26650 0.27395 0.27500 0.27966 0.28061 Eigenvalues --- 0.29231 0.40558 0.41602 0.42477 0.45496 Eigenvalues --- 0.49672 0.61940 0.63726 0.66923 0.70758 Eigenvalues --- 0.86759 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 A28 1 -0.72725 0.29450 0.25106 0.21645 -0.16461 D22 R9 R7 R6 A22 1 -0.15948 0.15649 0.13970 -0.13669 0.13464 RFO step: Lambda0=7.761737442D-07 Lambda=-1.50501402D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185913 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R4 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59017 -0.00008 0.00000 -0.00028 -0.00028 2.58989 R8 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R9 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R10 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R14 3.92282 -0.00013 0.00000 0.00376 0.00376 3.92658 R15 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R16 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R17 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A3 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A4 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A5 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A6 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A7 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A8 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A9 2.11001 -0.00020 0.00000 0.00021 0.00021 2.11022 A10 2.05096 0.00001 0.00000 0.00005 0.00005 2.05101 A11 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A12 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A13 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A14 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A15 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A16 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A19 2.13146 0.00003 0.00000 -0.00040 -0.00040 2.13106 A20 1.67321 -0.00031 0.00000 -0.00019 -0.00019 1.67302 A21 2.16420 -0.00003 0.00000 0.00041 0.00041 2.16462 A22 1.72796 0.00025 0.00000 0.00245 0.00245 1.73041 A23 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A24 1.43440 0.00001 0.00000 -0.00254 -0.00254 1.43186 A25 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A26 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A27 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A28 2.24668 0.00001 0.00000 0.00040 0.00040 2.24708 A29 2.12797 -0.00034 0.00000 0.00032 0.00032 2.12829 D1 -0.02044 -0.00002 0.00000 -0.00007 -0.00007 -0.02051 D2 3.13278 0.00000 0.00000 -0.00015 -0.00015 3.13263 D3 3.12319 -0.00001 0.00000 0.00000 0.00000 3.12319 D4 -0.00678 0.00000 0.00000 -0.00008 -0.00008 -0.00685 D5 -0.00489 -0.00001 0.00000 0.00000 0.00000 -0.00489 D6 3.13754 0.00001 0.00000 0.00011 0.00011 3.13765 D7 3.13474 -0.00002 0.00000 -0.00007 -0.00007 3.13468 D8 -0.00601 0.00000 0.00000 0.00005 0.00005 -0.00597 D9 0.02965 0.00004 0.00000 -0.00002 -0.00002 0.02962 D10 3.03862 -0.00002 0.00000 0.00059 0.00059 3.03920 D11 -3.12310 0.00003 0.00000 0.00005 0.00005 -3.12305 D12 -0.11412 -0.00003 0.00000 0.00066 0.00066 -0.11347 D13 -0.01422 -0.00003 0.00000 0.00018 0.00018 -0.01404 D14 3.00404 -0.00008 0.00000 0.00024 0.00024 3.00429 D15 -3.02264 0.00000 0.00000 -0.00042 -0.00042 -3.02305 D16 -0.00437 -0.00005 0.00000 -0.00035 -0.00035 -0.00473 D17 -0.10135 -0.00007 0.00000 0.00058 0.00058 -0.10077 D18 -1.92515 -0.00018 0.00000 -0.00215 -0.00215 -1.92730 D19 2.88295 0.00001 0.00000 0.00102 0.00102 2.88397 D20 2.90397 -0.00012 0.00000 0.00118 0.00118 2.90515 D21 1.08017 -0.00022 0.00000 -0.00155 -0.00155 1.07862 D22 -0.39492 -0.00003 0.00000 0.00162 0.00162 -0.39329 D23 -0.00995 0.00001 0.00000 -0.00025 -0.00025 -0.01020 D24 -3.13201 -0.00001 0.00000 -0.00036 -0.00036 -3.13237 D25 -3.02965 0.00006 0.00000 -0.00033 -0.00033 -3.02997 D26 0.13148 0.00005 0.00000 -0.00043 -0.00043 0.13105 D27 -3.04845 0.00006 0.00000 -0.00010 -0.00010 -3.04855 D28 0.49688 0.00000 0.00000 -0.00079 -0.00079 0.49610 D29 -0.03383 0.00001 0.00000 -0.00002 -0.00002 -0.03385 D30 -2.77168 -0.00005 0.00000 -0.00071 -0.00071 -2.77239 D31 0.02013 0.00002 0.00000 0.00016 0.00016 0.02030 D32 -3.12233 0.00000 0.00000 0.00005 0.00005 -3.12228 D33 3.14134 0.00003 0.00000 0.00027 0.00027 -3.14157 D34 -0.00112 0.00001 0.00000 0.00016 0.00016 -0.00096 D35 -0.99067 0.00003 0.00000 0.00434 0.00434 -0.98633 D36 3.13034 0.00002 0.00000 0.00424 0.00424 3.13458 D37 1.16645 0.00003 0.00000 0.00469 0.00470 1.17114 D38 -1.81845 0.00002 0.00000 -0.00493 -0.00493 -1.82337 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010637 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-3.644729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004775 0.325929 -0.586568 2 6 0 -2.108717 1.225831 -0.116420 3 6 0 -0.871125 0.807514 0.532600 4 6 0 -0.595672 -0.622061 0.633759 5 6 0 -1.592814 -1.541669 0.090778 6 6 0 -2.738038 -1.092986 -0.475935 7 1 0 -0.018358 2.781073 0.629432 8 1 0 -3.936277 0.634284 -1.055876 9 1 0 -2.287098 2.298717 -0.197614 10 6 0 0.073226 1.733520 0.891782 11 6 0 0.612276 -1.091457 1.083786 12 1 0 -1.382938 -2.606897 0.178633 13 1 0 -3.489268 -1.780733 -0.864667 14 1 0 0.851662 -2.147249 1.080705 15 16 0 1.980339 -0.202993 -0.605191 16 8 0 1.481614 1.160336 -0.524338 17 8 0 3.242197 -0.719615 -0.181383 18 1 0 0.894134 1.530905 1.569963 19 1 0 1.237488 -0.542015 1.779941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.457015 1.458715 0.000000 4 C 2.862107 2.503353 1.459381 0.000000 5 C 2.437284 2.822790 2.496939 1.461096 0.000000 6 C 1.448001 2.429446 2.848580 2.458235 1.354259 7 H 4.052786 2.710105 2.152097 3.451757 4.631971 8 H 1.087672 2.138337 3.456650 3.948786 3.397265 9 H 2.135003 1.090640 2.182173 3.476068 3.913281 10 C 3.693362 2.456643 1.370510 2.462268 3.760873 11 C 4.228726 3.770162 2.471917 1.371859 2.459914 12 H 3.437639 3.911984 3.470656 2.183232 1.089256 13 H 2.179472 3.391935 3.937773 3.458424 2.136952 14 H 4.875296 4.644848 3.463962 2.149589 2.705946 15 S 5.013129 4.358992 3.232110 2.889022 3.878640 16 O 4.563748 3.614023 2.603264 2.972078 4.138998 17 O 6.346809 5.693967 4.445370 3.924693 4.911942 18 H 4.615635 3.457466 2.171533 2.780515 4.220618 19 H 4.934622 4.233031 2.797023 2.163474 3.444299 6 7 8 9 10 6 C 0.000000 7 H 4.860743 0.000000 8 H 2.180727 4.774836 0.000000 9 H 3.432850 2.462489 2.495344 0.000000 10 C 4.214616 1.083781 4.591058 2.660331 0.000000 11 C 3.695583 3.949762 5.314666 4.641297 2.882349 12 H 2.134639 5.576336 4.306833 5.002411 4.633381 13 H 1.090163 5.923649 2.463471 4.304891 5.303438 14 H 4.052227 5.024832 5.935172 5.590396 3.962577 15 S 4.803318 3.797859 5.992536 4.963435 3.102917 16 O 4.783854 2.491564 5.469261 3.950425 2.077858 17 O 5.999114 4.852160 7.357192 6.299500 4.148726 18 H 4.925767 1.811121 5.570623 3.719423 1.083915 19 H 4.604058 3.734131 6.016094 4.939959 2.705992 11 12 13 14 15 11 C 0.000000 12 H 2.663971 0.000000 13 H 4.592846 2.491515 0.000000 14 H 1.082595 2.453252 4.771003 0.000000 15 S 2.348107 4.207703 5.698525 2.810033 0.000000 16 O 2.900411 4.784545 5.785791 3.730029 1.453935 17 O 2.942006 5.008324 6.848756 3.057067 1.427865 18 H 2.681901 4.923644 6.009042 3.710794 2.986225 19 H 1.085085 3.700617 5.556131 1.792922 2.521035 16 17 18 19 16 O 0.000000 17 O 2.598362 0.000000 18 H 2.206479 3.693975 0.000000 19 H 2.875291 2.810194 2.111630 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 -3.010469 0.270486 -0.593311 2 6 0 -2.130674 1.196905 -0.144432 3 6 0 -0.885538 0.815907 0.513085 4 6 0 -0.584280 -0.605784 0.646615 5 6 0 -1.564808 -1.555387 0.125442 6 6 0 -2.718115 -1.140490 -0.450545 7 1 0 -0.068528 2.806232 0.564297 8 1 0 -3.947526 0.551193 -1.068870 9 1 0 -2.328428 2.264265 -0.249939 10 6 0 0.042038 1.766759 0.850397 11 6 0 0.632081 -1.042914 1.106375 12 1 0 -1.335700 -2.614372 0.237412 13 1 0 -3.456913 -1.850373 -0.822968 14 1 0 0.890497 -2.094008 1.127196 15 16 0 1.983379 -0.168652 -0.603382 16 8 0 1.460135 1.186941 -0.553280 17 8 0 3.254486 -0.652613 -0.168795 18 1 0 0.866671 1.594515 1.532442 19 1 0 1.247471 -0.466541 1.789382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109186 0.6910042 0.5919991 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 337.3187969781 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000742 0.000013 -0.000241 Ang= 0.09 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) = -0.372756826891E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000000077 0.000000417 -0.000000884 2 6 0.000000998 0.000001665 -0.000005580 3 6 -0.000016903 -0.000011170 0.000035860 4 6 -0.000015743 0.000001940 -0.000012419 5 6 0.000002387 0.000001100 0.000001372 6 6 0.000001250 0.000000192 -0.000005009 7 1 0.000030809 -0.000003847 -0.000034048 8 1 -0.000000671 -0.000000322 0.000000836 9 1 -0.000001150 0.000000147 0.000003534 10 6 -0.000009414 0.000015642 0.000030052 11 6 0.000002259 -0.000012653 0.000005621 12 1 -0.000002774 -0.000000279 0.000005733 13 1 -0.000000401 0.000000129 0.000000329 14 1 -0.000005505 -0.000012006 0.000003264 15 16 0.000053235 0.000022552 -0.000054922 16 8 -0.000022735 0.000008452 -0.000023905 17 8 0.000005106 -0.000003479 0.000014290 18 1 -0.000010845 -0.000007925 0.000012055 19 1 -0.000009826 -0.000000557 0.000023821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054922 RMS 0.000016071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175896 RMS 0.000036468 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 --- -0.08923 0.00609 0.00752 0.00895 0.01117 Eigenvalues --- 0.01639 0.01933 0.02250 0.02277 0.02421 Eigenvalues --- 0.02558 0.02780 0.03044 0.03264 0.04345 Eigenvalues --- 0.04960 0.06458 0.07057 0.07901 0.08482 Eigenvalues --- 0.10280 0.10722 0.10945 0.11129 0.11211 Eigenvalues --- 0.11357 0.14195 0.14848 0.15033 0.16484 Eigenvalues --- 0.20061 0.23850 0.25837 0.26252 0.26374 Eigenvalues --- 0.26661 0.27399 0.27500 0.27969 0.28061 Eigenvalues --- 0.29317 0.40562 0.41602 0.42515 0.45499 Eigenvalues --- 0.49684 0.62020 0.63726 0.66926 0.70767 Eigenvalues --- 0.87056 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D22 1 0.73736 -0.28049 -0.23697 -0.21468 0.17145 A28 R9 R7 D19 R6 1 0.15924 -0.15481 -0.13891 0.13846 0.13586 RFO step: Lambda0=1.242952809D-07 Lambda=-5.66211920D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093213 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00003 0.00000 -0.00001 -0.00001 2.75782 R7 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R8 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R9 2.59244 0.00001 0.00000 0.00000 0.00000 2.59244 R10 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92658 0.00006 0.00000 -0.00085 -0.00085 3.92573 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R17 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R18 2.74754 0.00000 0.00000 0.00001 0.00001 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A5 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A6 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A7 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 A8 2.10301 -0.00007 0.00000 -0.00003 -0.00003 2.10299 A9 2.11022 0.00008 0.00000 -0.00007 -0.00007 2.11015 A10 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A11 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A12 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A13 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A15 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13106 -0.00001 0.00000 0.00015 0.00015 2.13121 A20 1.67302 0.00015 0.00000 0.00000 0.00000 1.67302 A21 2.16462 0.00000 0.00000 -0.00024 -0.00024 2.16438 A22 1.73041 -0.00014 0.00000 -0.00149 -0.00149 1.72891 A23 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A24 1.43186 0.00000 0.00000 0.00115 0.00115 1.43301 A25 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A26 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A27 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A28 2.24708 -0.00001 0.00000 -0.00016 -0.00016 2.24692 A29 2.12829 0.00018 0.00000 -0.00003 -0.00003 2.12826 D1 -0.02051 0.00001 0.00000 0.00007 0.00007 -0.02044 D2 3.13263 0.00000 0.00000 0.00016 0.00016 3.13280 D3 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12318 D4 -0.00685 0.00000 0.00000 0.00008 0.00008 -0.00677 D5 -0.00489 0.00001 0.00000 0.00003 0.00003 -0.00486 D6 3.13765 0.00000 0.00000 -0.00007 -0.00007 3.13758 D7 3.13468 0.00001 0.00000 0.00011 0.00011 3.13479 D8 -0.00597 0.00000 0.00000 0.00001 0.00001 -0.00596 D9 0.02962 -0.00001 0.00000 -0.00005 -0.00005 0.02958 D10 3.03920 0.00000 0.00000 -0.00067 -0.00067 3.03854 D11 -3.12305 -0.00001 0.00000 -0.00013 -0.00013 -3.12318 D12 -0.11347 0.00000 0.00000 -0.00075 -0.00075 -0.11422 D13 -0.01404 0.00001 0.00000 -0.00008 -0.00008 -0.01412 D14 3.00429 0.00003 0.00000 -0.00011 -0.00011 3.00418 D15 -3.02305 0.00001 0.00000 0.00054 0.00054 -3.02251 D16 -0.00473 0.00003 0.00000 0.00051 0.00051 -0.00421 D17 -0.10077 0.00001 0.00000 -0.00084 -0.00084 -0.10161 D18 -1.92730 0.00009 0.00000 0.00093 0.00093 -1.92637 D19 2.88397 -0.00001 0.00000 -0.00046 -0.00046 2.88351 D20 2.90515 0.00002 0.00000 -0.00147 -0.00147 2.90368 D21 1.07862 0.00009 0.00000 0.00030 0.00030 1.07892 D22 -0.39329 -0.00001 0.00000 -0.00109 -0.00109 -0.39438 D23 -0.01020 0.00000 0.00000 0.00018 0.00018 -0.01002 D24 -3.13237 0.00001 0.00000 0.00029 0.00029 -3.13208 D25 -3.02997 -0.00002 0.00000 0.00021 0.00021 -3.02976 D26 0.13105 -0.00002 0.00000 0.00032 0.00032 0.13136 D27 -3.04855 -0.00002 0.00000 0.00027 0.00027 -3.04828 D28 0.49610 0.00001 0.00000 0.00033 0.00033 0.49643 D29 -0.03385 0.00000 0.00000 0.00024 0.00024 -0.03361 D30 -2.77239 0.00003 0.00000 0.00030 0.00030 -2.77209 D31 0.02030 -0.00001 0.00000 -0.00016 -0.00016 0.02013 D32 -3.12228 0.00000 0.00000 -0.00005 -0.00005 -3.12233 D33 -3.14157 -0.00001 0.00000 -0.00028 -0.00028 3.14134 D34 -0.00096 -0.00001 0.00000 -0.00016 -0.00016 -0.00113 D35 -0.98633 -0.00001 0.00000 -0.00229 -0.00229 -0.98862 D36 3.13458 -0.00001 0.00000 -0.00210 -0.00210 3.13248 D37 1.17114 -0.00002 0.00000 -0.00250 -0.00250 1.16865 D38 -1.82337 0.00002 0.00000 0.00310 0.00310 -1.82027 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004665 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-2.209588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004834 0.326043 -0.586446 2 6 0 -2.108713 1.225809 -0.116151 3 6 0 -0.871166 0.807311 0.532823 4 6 0 -0.595815 -0.622290 0.633846 5 6 0 -1.593100 -1.541744 0.090846 6 6 0 -2.738231 -1.092904 -0.475931 7 1 0 -0.017160 2.780537 0.628077 8 1 0 -3.936313 0.634528 -1.055711 9 1 0 -2.287045 2.298720 -0.197109 10 6 0 0.073591 1.733169 0.891445 11 6 0 0.612117 -1.091889 1.083702 12 1 0 -1.383446 -2.607004 0.178840 13 1 0 -3.489530 -1.780546 -0.864711 14 1 0 0.851417 -2.147699 1.080249 15 16 0 1.981056 -0.202459 -0.605324 16 8 0 1.480476 1.160266 -0.525619 17 8 0 3.243011 -0.717146 -0.179419 18 1 0 0.894235 1.530438 1.569910 19 1 0 1.237307 -0.542709 1.780071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503363 1.459378 0.000000 5 C 2.437282 2.822774 2.496917 1.461103 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354259 7 H 4.052876 2.710286 2.152213 3.451682 4.631881 8 H 1.087670 2.138342 3.456648 3.948812 3.397263 9 H 2.135008 1.090639 2.182158 3.476068 3.913265 10 C 3.693354 2.456647 1.370543 2.462245 3.760834 11 C 4.228742 3.770184 2.471954 1.371858 2.459902 12 H 3.437633 3.911967 3.470631 2.183227 1.089255 13 H 2.179467 3.391927 3.937758 3.458441 2.136951 14 H 4.875238 4.644814 3.463965 2.149564 2.705876 15 S 5.013859 4.359525 3.232675 2.889994 3.879811 16 O 4.562635 3.613066 2.602902 2.972012 4.138570 17 O 6.347400 5.693859 4.444964 3.925173 4.913346 18 H 4.615537 3.457355 2.171429 2.780415 4.220518 19 H 4.934663 4.233104 2.797114 2.163447 3.444236 6 7 8 9 10 6 C 0.000000 7 H 4.860720 0.000000 8 H 2.180726 4.774961 0.000000 9 H 3.432844 2.462815 2.495359 0.000000 10 C 4.214587 1.083780 4.591052 2.660339 0.000000 11 C 3.695576 3.949590 5.314679 4.641319 2.882346 12 H 2.134634 5.576213 4.306828 5.002395 4.633342 13 H 1.090162 5.923618 2.463469 4.304889 5.303405 14 H 4.052142 5.024579 5.935104 5.590369 3.962548 15 S 4.804301 3.796368 5.993217 4.963791 3.102482 16 O 4.782963 2.489821 5.467998 3.949458 2.077406 17 O 6.000363 4.849181 7.357825 6.298990 4.146808 18 H 4.925667 1.811198 5.570524 3.719296 1.083915 19 H 4.604038 3.734267 6.016136 4.940043 2.706199 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592828 2.491510 0.000000 14 H 1.082595 2.453184 4.770901 0.000000 15 S 2.349019 4.209112 5.699558 2.810907 0.000000 16 O 2.901062 4.784416 5.784836 3.730571 1.453943 17 O 2.942364 5.010390 6.850369 3.058261 1.427875 18 H 2.681900 4.923549 6.008943 3.710834 2.985926 19 H 1.085077 3.700487 5.556087 1.792946 2.521715 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.207250 3.691684 0.000000 19 H 2.876711 2.809426 2.111825 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 -3.010545 0.271658 -0.592902 2 6 0 -2.130375 1.197407 -0.143370 3 6 0 -0.885360 0.815451 0.513804 4 6 0 -0.584630 -0.606443 0.646331 5 6 0 -1.565625 -1.555281 0.124625 6 6 0 -2.718748 -1.139530 -0.451115 7 1 0 -0.066493 2.805149 0.564589 8 1 0 -3.947522 0.553068 -1.068200 9 1 0 -2.327759 2.264922 -0.247992 10 6 0 0.042936 1.765664 0.851075 11 6 0 0.631611 -1.044426 1.105593 12 1 0 -1.337057 -2.614436 0.236088 13 1 0 -3.457857 -1.848860 -0.823970 14 1 0 0.889620 -2.095640 1.125399 15 16 0 1.983937 -0.168575 -0.603789 16 8 0 1.459267 1.186486 -0.553979 17 8 0 3.254984 -0.651203 -0.167511 18 1 0 0.867293 1.592645 1.533256 19 1 0 1.247199 -0.468909 1.789130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113762 0.6908585 0.5919451 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 337.3165992044 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 -0.000001 0.000069 Ang= -0.03 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) = -0.372778326101E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.000000743 -0.000002861 -0.000000652 2 6 0.000003029 0.000000834 0.000002784 3 6 -0.000009476 -0.000009274 -0.000000259 4 6 -0.000003570 0.000002958 -0.000003080 5 6 0.000001792 0.000000287 0.000001132 6 6 -0.000001366 0.000001983 -0.000000571 7 1 -0.000002615 0.000001720 0.000002979 8 1 0.000000084 0.000000008 -0.000000001 9 1 -0.000000086 -0.000000066 0.000000022 10 6 0.000018421 0.000000680 -0.000014584 11 6 0.000006614 0.000003455 -0.000001209 12 1 0.000000014 0.000000046 -0.000000131 13 1 0.000000050 0.000000004 -0.000000013 14 1 0.000000335 0.000001128 -0.000000873 15 16 -0.000002086 -0.000012305 0.000004398 16 8 -0.000007919 0.000012570 0.000007232 17 8 -0.000000670 -0.000000127 0.000000583 18 1 -0.000001397 -0.000000235 0.000003403 19 1 -0.000000412 -0.000000805 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018421 RMS 0.000004848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025210 RMS 0.000005199 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 --- -0.08590 0.00545 0.00735 0.00885 0.01115 Eigenvalues --- 0.01656 0.01881 0.02242 0.02280 0.02429 Eigenvalues --- 0.02587 0.02776 0.03045 0.03252 0.04324 Eigenvalues --- 0.04960 0.06452 0.07047 0.07898 0.08484 Eigenvalues --- 0.10282 0.10722 0.10945 0.11136 0.11212 Eigenvalues --- 0.11422 0.14195 0.14848 0.15032 0.16484 Eigenvalues --- 0.20071 0.23865 0.25839 0.26252 0.26374 Eigenvalues --- 0.26660 0.27399 0.27499 0.27972 0.28061 Eigenvalues --- 0.29303 0.40562 0.41605 0.42520 0.45498 Eigenvalues --- 0.49698 0.62055 0.63726 0.66930 0.70770 Eigenvalues --- 0.87269 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 A28 1 0.72566 -0.28792 -0.24489 -0.21506 0.16514 D22 R9 R7 R6 D19 1 0.16436 -0.15478 -0.13796 0.13501 0.13062 RFO step: Lambda0=8.816061915D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008409 RMS(Int)= 0.00000001 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 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R9 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A20 1.67302 -0.00002 0.00000 0.00005 0.00005 1.67307 A21 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72891 0.00002 0.00000 0.00008 0.00008 1.72899 A23 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A24 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A25 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A26 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00003 0.00000 0.00000 0.00000 2.12826 D1 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D2 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D3 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D7 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D10 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D11 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D12 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11422 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D15 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D16 -0.00421 0.00000 0.00000 0.00004 0.00004 -0.00417 D17 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D18 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D19 2.88351 0.00000 0.00000 0.00003 0.00003 2.88354 D20 2.90368 0.00000 0.00000 0.00008 0.00008 2.90376 D21 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07887 D22 -0.39438 0.00000 0.00000 0.00005 0.00005 -0.39434 D23 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D24 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D25 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D26 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D27 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D28 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D29 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D30 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D31 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D32 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D33 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98862 0.00000 0.00000 0.00023 0.00023 -0.98840 D36 3.13248 0.00000 0.00000 0.00020 0.00020 3.13268 D37 1.16865 0.00000 0.00000 0.00022 0.00022 1.16887 D38 -1.82027 0.00000 0.00000 -0.00020 -0.00020 -1.82047 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy= 1.362026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,16) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0851 -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) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4943 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1093 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.8571 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0099 -DE/DX = 0.0 ! ! A22 A(7,10,16) 99.0593 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3444 -DE/DX = 0.0 ! ! A24 A(16,10,18) 82.1057 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.8315 -DE/DX = 0.0 ! ! A26 A(4,11,19) 122.992 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.61 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7391 -DE/DX = 0.0 ! ! A29 A(10,16,15) 121.9403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.77 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6103 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6946 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0954 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9451 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5443 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.809 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1267 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1772 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2415 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.8218 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -110.3728 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 165.2132 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.3686 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 61.8176 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -22.5964 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5742 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.455 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5927 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5265 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6537 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4434 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9259 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8289 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8965 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9856 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) -56.6439 -DE/DX = 0.0 ! ! D36 D(7,10,16,15) 179.4777 -DE/DX = 0.0 ! ! D37 D(18,10,16,15) 66.9585 -DE/DX = 0.0 ! ! D38 D(17,15,16,10) -104.2936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004834 0.326043 -0.586446 2 6 0 -2.108713 1.225809 -0.116151 3 6 0 -0.871166 0.807311 0.532823 4 6 0 -0.595815 -0.622290 0.633846 5 6 0 -1.593100 -1.541744 0.090846 6 6 0 -2.738231 -1.092904 -0.475931 7 1 0 -0.017160 2.780537 0.628077 8 1 0 -3.936313 0.634528 -1.055711 9 1 0 -2.287045 2.298720 -0.197109 10 6 0 0.073591 1.733169 0.891445 11 6 0 0.612117 -1.091889 1.083702 12 1 0 -1.383446 -2.607004 0.178840 13 1 0 -3.489530 -1.780546 -0.864711 14 1 0 0.851417 -2.147699 1.080249 15 16 0 1.981056 -0.202459 -0.605324 16 8 0 1.480476 1.160266 -0.525619 17 8 0 3.243011 -0.717146 -0.179419 18 1 0 0.894235 1.530438 1.569910 19 1 0 1.237307 -0.542709 1.780071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503363 1.459378 0.000000 5 C 2.437282 2.822774 2.496917 1.461103 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354259 7 H 4.052876 2.710286 2.152213 3.451682 4.631881 8 H 1.087670 2.138342 3.456648 3.948812 3.397263 9 H 2.135008 1.090639 2.182158 3.476068 3.913265 10 C 3.693354 2.456647 1.370543 2.462245 3.760834 11 C 4.228742 3.770184 2.471954 1.371858 2.459902 12 H 3.437633 3.911967 3.470631 2.183227 1.089255 13 H 2.179467 3.391927 3.937758 3.458441 2.136951 14 H 4.875238 4.644814 3.463965 2.149564 2.705876 15 S 5.013859 4.359525 3.232675 2.889994 3.879811 16 O 4.562635 3.613066 2.602902 2.972012 4.138570 17 O 6.347400 5.693859 4.444964 3.925173 4.913346 18 H 4.615537 3.457355 2.171429 2.780415 4.220518 19 H 4.934663 4.233104 2.797114 2.163447 3.444236 6 7 8 9 10 6 C 0.000000 7 H 4.860720 0.000000 8 H 2.180726 4.774961 0.000000 9 H 3.432844 2.462815 2.495359 0.000000 10 C 4.214587 1.083780 4.591052 2.660339 0.000000 11 C 3.695576 3.949590 5.314679 4.641319 2.882346 12 H 2.134634 5.576213 4.306828 5.002395 4.633342 13 H 1.090162 5.923618 2.463469 4.304889 5.303405 14 H 4.052142 5.024579 5.935104 5.590369 3.962548 15 S 4.804301 3.796368 5.993217 4.963791 3.102482 16 O 4.782963 2.489821 5.467998 3.949458 2.077406 17 O 6.000363 4.849181 7.357825 6.298990 4.146808 18 H 4.925667 1.811198 5.570524 3.719296 1.083915 19 H 4.604038 3.734267 6.016136 4.940043 2.706199 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592828 2.491510 0.000000 14 H 1.082595 2.453184 4.770901 0.000000 15 S 2.349019 4.209112 5.699558 2.810907 0.000000 16 O 2.901062 4.784416 5.784836 3.730571 1.453943 17 O 2.942364 5.010390 6.850369 3.058261 1.427875 18 H 2.681900 4.923549 6.008943 3.710834 2.985926 19 H 1.085077 3.700487 5.556087 1.792946 2.521715 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.207250 3.691684 0.000000 19 H 2.876711 2.809426 2.111825 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 -3.010545 0.271658 -0.592902 2 6 0 -2.130375 1.197407 -0.143370 3 6 0 -0.885360 0.815451 0.513804 4 6 0 -0.584630 -0.606443 0.646331 5 6 0 -1.565625 -1.555281 0.124625 6 6 0 -2.718748 -1.139530 -0.451115 7 1 0 -0.066493 2.805149 0.564589 8 1 0 -3.947522 0.553068 -1.068200 9 1 0 -2.327759 2.264922 -0.247992 10 6 0 0.042936 1.765664 0.851075 11 6 0 0.631611 -1.044426 1.105593 12 1 0 -1.337057 -2.614436 0.236088 13 1 0 -3.457857 -1.848860 -0.823970 14 1 0 0.889620 -2.095640 1.125399 15 16 0 1.983937 -0.168575 -0.603789 16 8 0 1.459267 1.186486 -0.553979 17 8 0 3.254984 -0.651203 -0.167511 18 1 0 0.867293 1.592645 1.533256 19 1 0 1.247199 -0.468909 1.789130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113762 0.6908585 0.5919451 ********************************************************************** 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 -- -1.16873 -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 -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 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 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055095 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089120 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801844 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633191 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 0.821415 Mulliken charges: 1 1 C -0.221148 2 C -0.069768 3 C -0.142572 4 C 0.204524 5 C -0.259803 6 C -0.055095 7 H 0.147765 8 H 0.154487 9 H 0.143321 10 C -0.089120 11 C -0.543476 12 H 0.160587 13 H 0.141272 14 H 0.176693 15 S 1.198156 16 O -0.638809 17 O -0.633191 18 H 0.147592 19 H 0.178585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073553 3 C -0.142572 4 C 0.204524 5 C -0.099215 6 C 0.086177 10 C 0.206237 11 C -0.188199 15 S 1.198156 16 O -0.638809 17 O -0.633191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165992044D+02 E-N=-6.031499938727D+02 KE=-3.430472178360D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|LY2112|14-Dec-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.004834386,0.3260428742,-0.5 864455498|C,-2.1087132338,1.2258094364,-0.1161510221|C,-0.8711658618,0 .8073113116,0.5328225525|C,-0.5958151491,-0.6222901465,0.6338458976|C, -1.5931004478,-1.5417438475,0.0908456552|C,-2.7382308568,-1.0929036032 ,-0.475930645|H,-0.0171601064,2.7805372269,0.6280771671|H,-3.936312604 ,0.6345280881,-1.0557112758|H,-2.2870451506,2.2987199837,-0.1971091641 |C,0.0735910815,1.7331686478,0.8914449282|C,0.6121170808,-1.0918885423 ,1.0837017087|H,-1.3834462666,-2.607003577,0.1788397664|H,-3.489530168 ,-1.7805459222,-0.8647109441|H,0.8514170847,-2.1476985667,1.080248564| S,1.9810564105,-0.2024586203,-0.6053241356|O,1.4804764994,1.1602659722 ,-0.5256194096|O,3.2430105793,-0.7171464465,-0.1794188054|H,0.89423532 55,1.5304380587,1.5699102837|H,1.2373071692,-0.5427093275,1.780071428| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.682e-009|RMSF =4.848e-006|Dipole=-1.105521,0.2426404,-0.1450732|PG=C01 [X(C8H8O2S1)] ||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 14 20:48:19 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder TS PM6 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.004834386,0.3260428742,-0.5864455498 C,0,-2.1087132338,1.2258094364,-0.1161510221 C,0,-0.8711658618,0.8073113116,0.5328225525 C,0,-0.5958151491,-0.6222901465,0.6338458976 C,0,-1.5931004478,-1.5417438475,0.0908456552 C,0,-2.7382308568,-1.0929036032,-0.475930645 H,0,-0.0171601064,2.7805372269,0.6280771671 H,0,-3.936312604,0.6345280881,-1.0557112758 H,0,-2.2870451506,2.2987199837,-0.1971091641 C,0,0.0735910815,1.7331686478,0.8914449282 C,0,0.6121170808,-1.0918885423,1.0837017087 H,0,-1.3834462666,-2.607003577,0.1788397664 H,0,-3.489530168,-1.7805459222,-0.8647109441 H,0,0.8514170847,-2.1476985667,1.080248564 S,0,1.9810564105,-0.2024586203,-0.6053241356 O,0,1.4804764994,1.1602659722,-0.5256194096 O,0,3.2430105793,-0.7171464465,-0.1794188054 H,0,0.8942353255,1.5304380587,1.5699102837 H,0,1.2373071692,-0.5427093275,1.780071428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0851 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) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4922 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9028 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5123 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4943 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0024 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3785 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6461 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5295 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1093 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 95.8571 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0099 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 99.0593 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3444 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 82.1057 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.8315 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 122.992 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.61 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7391 calculate D2E/DX2 analytically ! ! A29 A(10,16,15) 121.9403 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.496 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9448 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.388 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2782 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.77 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6103 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6946 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0954 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9451 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5443 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.809 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1267 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1772 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2415 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.8218 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -110.3728 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 165.2132 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.3686 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 61.8176 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -22.5964 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5742 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.455 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5927 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5265 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6537 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.4434 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9259 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.8289 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1536 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8965 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9856 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) -56.6439 calculate D2E/DX2 analytically ! ! D36 D(7,10,16,15) 179.4777 calculate D2E/DX2 analytically ! ! D37 D(18,10,16,15) 66.9585 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,10) -104.2936 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 -3.004834 0.326043 -0.586446 2 6 0 -2.108713 1.225809 -0.116151 3 6 0 -0.871166 0.807311 0.532823 4 6 0 -0.595815 -0.622290 0.633846 5 6 0 -1.593100 -1.541744 0.090846 6 6 0 -2.738231 -1.092904 -0.475931 7 1 0 -0.017160 2.780537 0.628077 8 1 0 -3.936313 0.634528 -1.055711 9 1 0 -2.287045 2.298720 -0.197109 10 6 0 0.073591 1.733169 0.891445 11 6 0 0.612117 -1.091889 1.083702 12 1 0 -1.383446 -2.607004 0.178840 13 1 0 -3.489530 -1.780546 -0.864711 14 1 0 0.851417 -2.147699 1.080249 15 16 0 1.981056 -0.202459 -0.605324 16 8 0 1.480476 1.160266 -0.525619 17 8 0 3.243011 -0.717146 -0.179419 18 1 0 0.894235 1.530438 1.569910 19 1 0 1.237307 -0.542709 1.780071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503363 1.459378 0.000000 5 C 2.437282 2.822774 2.496917 1.461103 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354259 7 H 4.052876 2.710286 2.152213 3.451682 4.631881 8 H 1.087670 2.138342 3.456648 3.948812 3.397263 9 H 2.135008 1.090639 2.182158 3.476068 3.913265 10 C 3.693354 2.456647 1.370543 2.462245 3.760834 11 C 4.228742 3.770184 2.471954 1.371858 2.459902 12 H 3.437633 3.911967 3.470631 2.183227 1.089255 13 H 2.179467 3.391927 3.937758 3.458441 2.136951 14 H 4.875238 4.644814 3.463965 2.149564 2.705876 15 S 5.013859 4.359525 3.232675 2.889994 3.879811 16 O 4.562635 3.613066 2.602902 2.972012 4.138570 17 O 6.347400 5.693859 4.444964 3.925173 4.913346 18 H 4.615537 3.457355 2.171429 2.780415 4.220518 19 H 4.934663 4.233104 2.797114 2.163447 3.444236 6 7 8 9 10 6 C 0.000000 7 H 4.860720 0.000000 8 H 2.180726 4.774961 0.000000 9 H 3.432844 2.462815 2.495359 0.000000 10 C 4.214587 1.083780 4.591052 2.660339 0.000000 11 C 3.695576 3.949590 5.314679 4.641319 2.882346 12 H 2.134634 5.576213 4.306828 5.002395 4.633342 13 H 1.090162 5.923618 2.463469 4.304889 5.303405 14 H 4.052142 5.024579 5.935104 5.590369 3.962548 15 S 4.804301 3.796368 5.993217 4.963791 3.102482 16 O 4.782963 2.489821 5.467998 3.949458 2.077406 17 O 6.000363 4.849181 7.357825 6.298990 4.146808 18 H 4.925667 1.811198 5.570524 3.719296 1.083915 19 H 4.604038 3.734267 6.016136 4.940043 2.706199 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592828 2.491510 0.000000 14 H 1.082595 2.453184 4.770901 0.000000 15 S 2.349019 4.209112 5.699558 2.810907 0.000000 16 O 2.901062 4.784416 5.784836 3.730571 1.453943 17 O 2.942364 5.010390 6.850369 3.058261 1.427875 18 H 2.681900 4.923549 6.008943 3.710834 2.985926 19 H 1.085077 3.700487 5.556087 1.792946 2.521715 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.207250 3.691684 0.000000 19 H 2.876711 2.809426 2.111825 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 -3.010545 0.271658 -0.592902 2 6 0 -2.130375 1.197407 -0.143370 3 6 0 -0.885360 0.815451 0.513804 4 6 0 -0.584630 -0.606443 0.646331 5 6 0 -1.565625 -1.555281 0.124625 6 6 0 -2.718748 -1.139530 -0.451115 7 1 0 -0.066493 2.805149 0.564589 8 1 0 -3.947522 0.553068 -1.068200 9 1 0 -2.327759 2.264922 -0.247992 10 6 0 0.042936 1.765664 0.851075 11 6 0 0.631611 -1.044426 1.105593 12 1 0 -1.337057 -2.614436 0.236088 13 1 0 -3.457857 -1.848860 -0.823970 14 1 0 0.889620 -2.095640 1.125399 15 16 0 1.983937 -0.168575 -0.603789 16 8 0 1.459267 1.186486 -0.553979 17 8 0 3.254984 -0.651203 -0.167511 18 1 0 0.867293 1.592645 1.533256 19 1 0 1.247199 -0.468909 1.789130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113762 0.6908585 0.5919451 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 337.3165992044 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder TS PM6 1.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) = -0.372778326312E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-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 -- -1.16873 -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 -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 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 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055095 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089120 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801844 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633191 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 0.821415 Mulliken charges: 1 1 C -0.221148 2 C -0.069768 3 C -0.142572 4 C 0.204524 5 C -0.259803 6 C -0.055095 7 H 0.147765 8 H 0.154487 9 H 0.143321 10 C -0.089120 11 C -0.543476 12 H 0.160587 13 H 0.141272 14 H 0.176693 15 S 1.198156 16 O -0.638809 17 O -0.633191 18 H 0.147592 19 H 0.178585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073553 3 C -0.142572 4 C 0.204524 5 C -0.099215 6 C 0.086177 10 C 0.206237 11 C -0.188199 15 S 1.198156 16 O -0.638809 17 O -0.633191 APT charges: 1 1 C -0.439012 2 C 0.039201 3 C -0.430180 4 C 0.488963 5 C -0.407818 6 C 0.118612 7 H 0.185734 8 H 0.201006 9 H 0.161255 10 C 0.039431 11 C -0.885610 12 H 0.183926 13 H 0.172897 14 H 0.227718 15 S 1.399860 16 O -0.536315 17 O -0.835924 18 H 0.129416 19 H 0.186822 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238006 2 C 0.200456 3 C -0.430180 4 C 0.488963 5 C -0.223892 6 C 0.291509 10 C 0.354581 11 C -0.471071 15 S 1.399860 16 O -0.536315 17 O -0.835924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165992044D+02 E-N=-6.031499938730D+02 KE=-3.430472178308D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 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 --- -351.7820 -1.4143 -0.4262 -0.1162 0.3759 0.5484 Low frequencies --- 1.3361 66.1134 96.0157 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2715066 37.4149423 41.2725140 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 -- -351.7820 66.1134 96.0157 Red. masses -- 7.2556 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3697 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 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 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 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 -- 107.7863 158.3604 218.3086 Red. masses -- 4.9990 13.1318 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.11 -0.09 0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 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 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 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 -- 239.2878 291.8218 304.0114 Red. masses -- 3.7029 10.5490 10.8845 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2961 42.1474 109.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 6 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 7 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 8 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 9 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 10 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 11 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 12 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 13 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 14 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 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 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 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 -- 348.0505 419.6493 436.5636 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6225 4.4569 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 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 0.10 -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 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 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 -- 448.2752 489.4007 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 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 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 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 -- 707.5675 712.6974 747.5122 Red. masses -- 1.4232 1.7248 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3505 0.7186 7.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 -0.05 0.01 0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 0.05 0.01 -0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 -0.31 0.08 0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 8 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 9 1 0.17 0.00 -0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 10 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 0.04 0.04 12 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 13 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 14 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 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 0.40 -0.08 -0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 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 -- 813.7910 822.3798 855.4528 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0843 1.2439 IR Inten -- 51.6957 5.3846 28.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 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 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 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 -- 893.3382 897.8424 945.4784 Red. masses -- 4.4579 1.6001 1.5382 Frc consts -- 2.0961 0.7600 0.8101 IR Inten -- 84.3407 16.2879 6.3009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 0.06 -0.09 0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 0.04 -0.06 -0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 -0.02 0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 0.06 0.12 -0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 0.04 0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 0.05 -0.17 -0.30 -0.03 -0.06 -0.10 0.23 0.12 0.20 8 1 0.21 0.10 -0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 9 1 0.25 -0.07 -0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 10 6 -0.06 -0.11 -0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 11 6 -0.10 0.08 -0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 -0.03 0.13 0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 0.08 -0.06 0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 -0.03 0.09 -0.35 0.10 0.02 -0.02 0.42 0.05 0.18 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 -0.10 -0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 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 962.5816 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 -0.03 0.01 0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 0.02 -0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.34 0.14 0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 8 1 -0.10 0.15 0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 10 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 0.02 0.08 0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 -0.10 0.11 0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 0.06 0.01 -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 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 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 1058.0272 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4925 19.8801 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.06 0.04 0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 8 1 -0.01 -0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 0.01 0.00 0.07 -0.29 0.03 14 1 -0.31 -0.08 0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 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 -0.07 0.02 0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 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 -- 1166.9201 1178.5212 1194.4454 Red. masses -- 1.3701 11.5424 1.0587 Frc consts -- 1.0992 9.4455 0.8900 IR Inten -- 11.9936 266.7691 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 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 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 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 -- 1271.4445 1301.9199 1322.5801 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1095 23.0343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 -0.01 0.06 -0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 0.04 0.00 0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 0.04 0.03 0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 0.03 0.06 0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 -0.02 -0.04 -0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 -0.02 -0.02 -0.01 7 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 -0.52 -0.14 -0.33 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 -0.08 -0.23 -0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 -0.21 -0.05 -0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 0.02 -0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 -0.07 -0.05 -0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 0.08 -0.14 0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 -0.10 -0.04 -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 -0.08 -0.01 -0.01 -0.09 -0.01 -0.12 -0.61 0.01 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 -- 1359.6755 1382.1715 1448.0940 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2000 14.5443 16.7481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 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 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 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 -- 1572.6696 1651.0543 1658.7770 Red. masses -- 8.3344 9.6258 9.8553 Frc consts -- 12.1451 15.4601 15.9770 IR Inten -- 140.3685 98.5143 18.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -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 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 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 -- 1734.2649 2707.7579 2709.9201 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6941 34.7692 63.6609 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 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 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 8 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 12 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.00 -0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 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 -0.01 0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 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 -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5682 50.1987 71.8195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 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 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 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 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 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 -- 2761.2223 2765.5642 2776.0002 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1346 209.5208 111.9373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 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 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -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 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 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 -- 897.266872612.316653048.83214 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): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 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= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 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 0.856327D-44 -44.067360 -101.468847 Total V=0 0.399830D+17 16.601875 38.227230 Vib (Bot) 0.104529D-57 -57.980761 -133.505637 Vib (Bot) 1 0.312113D+01 0.494312 1.138195 Vib (Bot) 2 0.213905D+01 0.330222 0.760364 Vib (Bot) 3 0.190105D+01 0.278994 0.642407 Vib (Bot) 4 0.127726D+01 0.106279 0.244715 Vib (Bot) 5 0.906714D+00 -0.042529 -0.097928 Vib (Bot) 6 0.819701D+00 -0.086345 -0.198816 Vib (Bot) 7 0.654656D+00 -0.183987 -0.423645 Vib (Bot) 8 0.624139D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418531D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959501 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488061D+03 2.688474 6.190440 Vib (V=0) 1 0.366093D+01 0.563591 1.297716 Vib (V=0) 2 0.269671D+01 0.430835 0.992034 Vib (V=0) 3 0.246570D+01 0.391941 0.902478 Vib (V=0) 4 0.187164D+01 0.272222 0.626813 Vib (V=0) 5 0.153544D+01 0.186232 0.428815 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280473 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 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 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000743 -0.000002860 -0.000000652 2 6 0.000003029 0.000000834 0.000002783 3 6 -0.000009476 -0.000009274 -0.000000258 4 6 -0.000003571 0.000002957 -0.000003080 5 6 0.000001793 0.000000287 0.000001133 6 6 -0.000001366 0.000001983 -0.000000571 7 1 -0.000002615 0.000001720 0.000002979 8 1 0.000000084 0.000000008 -0.000000001 9 1 -0.000000086 -0.000000066 0.000000022 10 6 0.000018421 0.000000680 -0.000014585 11 6 0.000006614 0.000003455 -0.000001209 12 1 0.000000014 0.000000046 -0.000000131 13 1 0.000000050 0.000000004 -0.000000013 14 1 0.000000335 0.000001128 -0.000000873 15 16 -0.000002087 -0.000012305 0.000004398 16 8 -0.000007918 0.000012570 0.000007232 17 8 -0.000000671 -0.000000127 0.000000583 18 1 -0.000001397 -0.000000235 0.000003403 19 1 -0.000000412 -0.000000805 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018421 RMS 0.000004848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025212 RMS 0.000005199 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 --- -0.04920 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 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D22 R18 1 0.74601 -0.32284 -0.27505 0.21019 -0.16788 D19 A28 R9 R6 R7 1 0.16630 0.15394 -0.12897 0.11371 -0.11289 Angle between quadratic step and forces= 97.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008993 RMS(Int)= 0.00000001 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 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A20 1.67302 -0.00002 0.00000 0.00002 0.00002 1.67305 A21 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72891 0.00002 0.00000 0.00011 0.00011 1.72903 A23 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A24 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A25 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A26 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A29 2.12826 -0.00003 0.00000 -0.00003 -0.00003 2.12823 D1 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D2 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D7 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02958 0.00000 0.00000 -0.00004 -0.00004 0.02953 D10 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D11 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D12 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D15 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D16 -0.00421 0.00000 0.00000 0.00006 0.00006 -0.00415 D17 -0.10161 0.00000 0.00000 0.00010 0.00010 -0.10151 D18 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D19 2.88351 0.00000 0.00000 0.00007 0.00007 2.88359 D20 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D21 1.07892 -0.00001 0.00000 -0.00003 -0.00003 1.07889 D22 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D23 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D24 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D25 -3.02976 0.00000 0.00000 -0.00006 -0.00006 -3.02983 D26 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D27 -3.04828 0.00000 0.00000 -0.00002 -0.00001 -3.04830 D28 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D29 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D30 -2.77209 0.00000 0.00000 -0.00017 -0.00017 -2.77225 D31 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98862 0.00000 0.00000 0.00017 0.00017 -0.98845 D36 3.13248 0.00000 0.00000 0.00013 0.00013 3.13261 D37 1.16865 0.00000 0.00000 0.00016 0.00016 1.16881 D38 -1.82027 0.00000 0.00000 -0.00015 -0.00015 -1.82042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy= 1.960312D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,16) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0851 -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) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4943 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1093 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.8571 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0099 -DE/DX = 0.0 ! ! A22 A(7,10,16) 99.0593 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3444 -DE/DX = 0.0 ! ! A24 A(16,10,18) 82.1057 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.8315 -DE/DX = 0.0 ! ! A26 A(4,11,19) 122.992 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.61 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7391 -DE/DX = 0.0 ! ! A29 A(10,16,15) 121.9403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.77 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6103 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6946 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0954 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9451 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5443 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.809 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1267 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1772 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2415 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.8218 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -110.3728 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 165.2132 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.3686 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 61.8176 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -22.5964 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5742 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.455 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5927 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5265 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6537 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4434 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9259 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8289 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8965 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9856 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) -56.6439 -DE/DX = 0.0 ! ! D36 D(7,10,16,15) 179.4777 -DE/DX = 0.0 ! ! D37 D(18,10,16,15) 66.9585 -DE/DX = 0.0 ! ! 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 14 20:48:25 2016.