Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9100. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\E xo\Exo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74775 -1.09252 -0.46976 C -1.60651 -1.54832 0.10118 C -0.6019 -0.63413 0.63798 C -0.86449 0.7932 0.52684 C -2.09353 1.22078 -0.12571 C -3.00016 0.32662 -0.59043 H 0.83883 -2.1667 1.08219 H -3.50486 -1.77639 -0.8536 H -1.40733 -2.61469 0.19728 C 0.60146 -1.11195 1.0938 C 0.09831 1.71415 0.87449 H -2.26149 2.29463 -0.21492 H -3.92794 0.64238 -1.06151 H 0.88843 1.51507 1.59051 S 1.98777 -0.15477 -0.61736 O 1.44662 1.19543 -0.50862 O 3.25458 -0.64787 -0.18365 H 0.01328 2.76065 0.60288 H 1.2345 -0.56612 1.78261 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4555 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3726 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.377 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4587 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8062 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4873 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7065 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5759 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3706 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0429 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4932 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4759 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6596 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3314 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6939 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.468 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6421 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1241 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2296 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1234 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0295 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.847 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9036 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.2398 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.724 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5886 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.0834 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8262 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 85.2866 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5488 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 97.4654 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7984 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.802 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1786 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9644 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8706 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0849 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.254 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6424 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7935 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3102 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5602 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6804 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3962 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.4836 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9091 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7817 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1245 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2519 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.7292 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.0524 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.5578 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.1189 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8479 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8811 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.7396 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.9895 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9348 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.0983 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4672 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.3664 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.6005 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.2316 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.284 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8237 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4748 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4174 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -57.7326 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 65.5745 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) 178.7476 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -102.2061 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747750 -1.092521 -0.469755 2 6 0 -1.606509 -1.548315 0.101176 3 6 0 -0.601900 -0.634130 0.637979 4 6 0 -0.864492 0.793197 0.526841 5 6 0 -2.093525 1.220776 -0.125713 6 6 0 -3.000159 0.326623 -0.590428 7 1 0 0.838834 -2.166700 1.082190 8 1 0 -3.504856 -1.776385 -0.853597 9 1 0 -1.407330 -2.614694 0.197275 10 6 0 0.601459 -1.111950 1.093804 11 6 0 0.098307 1.714153 0.874488 12 1 0 -2.261490 2.294628 -0.214924 13 1 0 -3.927943 0.642375 -1.061509 14 1 0 0.888428 1.515068 1.590512 15 16 0 1.987773 -0.154769 -0.617356 16 8 0 1.446620 1.195425 -0.508616 17 8 0 3.254584 -0.647865 -0.183645 18 1 0 0.013284 2.760647 0.602875 19 1 0 1.234500 -0.566118 1.782608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355043 0.000000 3 C 2.458021 1.460524 0.000000 4 C 2.845311 2.492882 1.455530 0.000000 5 C 2.428522 2.820732 2.499769 1.455738 0.000000 6 C 1.446458 2.436384 2.860713 2.455006 1.355528 7 H 4.052898 2.706380 2.149839 3.459873 4.640340 8 H 1.090052 2.137131 3.457846 3.934448 3.391850 9 H 2.135103 1.089069 2.183019 3.466556 3.909733 10 C 3.696254 2.459847 1.372648 2.469827 3.767197 11 C 4.217161 3.761397 2.461841 1.376953 2.459258 12 H 3.431350 3.911155 3.472651 2.180852 1.090564 13 H 2.180113 3.397060 3.947187 3.454032 2.139007 14 H 4.926054 4.222221 2.783424 2.173758 3.453126 15 S 4.829735 3.921367 2.917543 3.216091 4.334839 16 O 4.777965 4.149886 2.976304 2.564215 3.560882 17 O 6.025578 4.951985 3.943060 4.421339 5.665461 18 H 4.860118 4.630614 3.450246 2.155721 2.709370 19 H 4.605275 3.444308 2.164986 2.798295 4.232072 6 7 8 9 10 6 C 0.000000 7 H 4.873621 0.000000 8 H 2.178674 4.771505 0.000000 9 H 3.436412 2.455407 2.491327 0.000000 10 C 4.228213 1.081193 4.593002 2.664064 0.000000 11 C 3.697528 3.956329 5.305932 4.632977 2.878909 12 H 2.135340 5.585514 4.304301 5.000094 4.638321 13 H 1.087382 5.933676 2.464271 4.306568 5.313992 14 H 4.614110 3.717024 6.009016 4.926109 2.688921 15 S 5.011180 2.873392 5.731878 4.271016 2.401277 16 O 4.531595 3.768813 5.785134 4.812517 2.933603 17 O 6.343257 3.121706 6.885668 5.074146 2.980994 18 H 4.053305 5.018966 5.923114 5.574670 3.947654 19 H 4.935648 1.791368 5.556601 3.699893 1.083109 11 12 13 14 15 11 C 0.000000 12 H 2.663158 0.000000 13 H 4.594288 2.494737 0.000000 14 H 1.084720 3.713394 5.567067 0.000000 15 S 3.047712 4.921152 5.985683 2.978522 0.000000 16 O 2.000001 3.878735 5.431158 2.195470 1.458662 17 O 4.081772 6.251905 7.350106 3.663960 1.426905 18 H 1.084506 2.461822 4.773942 1.814599 3.726556 19 H 2.704672 4.939225 6.016666 2.118490 2.548815 16 17 18 19 16 O 0.000000 17 O 2.602318 0.000000 18 H 2.395785 4.768920 0.000000 19 H 2.897885 2.820208 3.735037 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747750 -1.092521 -0.469755 2 6 0 -1.606509 -1.548315 0.101176 3 6 0 -0.601900 -0.634130 0.637979 4 6 0 -0.864492 0.793197 0.526841 5 6 0 -2.093525 1.220776 -0.125713 6 6 0 -3.000159 0.326623 -0.590428 7 1 0 0.838834 -2.166700 1.082190 8 1 0 -3.504856 -1.776385 -0.853597 9 1 0 -1.407330 -2.614694 0.197275 10 6 0 0.601459 -1.111950 1.093804 11 6 0 0.098307 1.714153 0.874488 12 1 0 -2.261490 2.294628 -0.214924 13 1 0 -3.927943 0.642375 -1.061509 14 1 0 0.888428 1.515068 1.590512 15 16 0 1.987773 -0.154769 -0.617356 16 8 0 1.446620 1.195425 -0.508616 17 8 0 3.254584 -0.647865 -0.183645 18 1 0 0.013284 2.760647 0.602875 19 1 0 1.234500 -0.566118 1.782608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0164242 0.6905317 0.5924388 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 337.4694231618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355173145664E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-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=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.11D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.47D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-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 -- -1.17041 -1.10102 -1.08261 -1.01649 -0.99013 Alpha occ. eigenvalues -- -0.90384 -0.84752 -0.77478 -0.75076 -0.71702 Alpha occ. eigenvalues -- -0.63535 -0.61212 -0.59171 -0.56592 -0.54709 Alpha occ. eigenvalues -- -0.54127 -0.52929 -0.51819 -0.51248 -0.49643 Alpha occ. eigenvalues -- -0.48078 -0.45681 -0.44771 -0.43497 -0.42979 Alpha occ. eigenvalues -- -0.39915 -0.37750 -0.34520 -0.31020 Alpha virt. eigenvalues -- -0.03507 -0.01766 0.02043 0.03128 0.04161 Alpha virt. eigenvalues -- 0.08915 0.09990 0.14113 0.14243 0.15939 Alpha virt. eigenvalues -- 0.16803 0.18101 0.18661 0.19134 0.20453 Alpha virt. eigenvalues -- 0.20633 0.20952 0.21165 0.21444 0.22163 Alpha virt. eigenvalues -- 0.22345 0.22486 0.23731 0.27424 0.28386 Alpha virt. eigenvalues -- 0.28940 0.29537 0.32617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792784 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162877 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064049 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226226 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 0.824881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840047 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548121 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858424 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 0.846040 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855709 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808907 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.627902 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624753 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853310 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 0.823986 Mulliken charges: 1 1 C -0.055095 2 C -0.260774 3 C 0.207216 4 C -0.162877 5 C -0.064049 6 C -0.226226 7 H 0.175119 8 H 0.140371 9 H 0.159953 10 C -0.548121 11 C -0.066486 12 H 0.141576 13 H 0.153960 14 H 0.144291 15 S 1.191093 16 O -0.627902 17 O -0.624753 18 H 0.146690 19 H 0.176014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085276 2 C -0.100822 3 C 0.207216 4 C -0.162877 5 C 0.077527 6 C -0.072266 10 C -0.196989 11 C 0.224496 15 S 1.191093 16 O -0.627902 17 O -0.624753 APT charges: 1 1 C -0.055095 2 C -0.260774 3 C 0.207216 4 C -0.162877 5 C -0.064049 6 C -0.226226 7 H 0.175119 8 H 0.140371 9 H 0.159953 10 C -0.548121 11 C -0.066486 12 H 0.141576 13 H 0.153960 14 H 0.144291 15 S 1.191093 16 O -0.627902 17 O -0.624753 18 H 0.146690 19 H 0.176014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085276 2 C -0.100822 3 C 0.207216 4 C -0.162877 5 C 0.077527 6 C -0.072266 10 C -0.196989 11 C 0.224496 15 S 1.191093 16 O -0.627902 17 O -0.624753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4761 Y= 0.7214 Z= -0.5326 Tot= 2.6334 N-N= 3.374694231618D+02 E-N=-6.034599627185D+02 KE=-3.431291408371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.093 -15.582 106.943 17.208 -1.721 38.811 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 0.000007047 -0.000008534 0.000013992 2 6 -0.000012697 -0.000035218 -0.000009496 3 6 0.000005082 -0.000074230 0.000021476 4 6 -0.000056802 0.000079751 -0.000018838 5 6 -0.000045929 -0.000001296 -0.000011139 6 6 0.000004079 0.000009818 -0.000002412 7 1 0.000010277 -0.000004178 0.000004347 8 1 -0.000008710 0.000000319 -0.000006600 9 1 0.000008737 0.000013582 -0.000007544 10 6 0.002709946 0.001859286 -0.003362029 11 6 0.000675904 -0.000226246 -0.000612998 12 1 0.000016920 -0.000002874 -0.000006187 13 1 -0.000013543 -0.000003903 -0.000000239 14 1 0.000010058 -0.000001320 0.000009111 15 16 -0.002669614 -0.001859446 0.003383603 16 8 -0.000607457 0.000222846 0.000619448 17 8 -0.000040742 0.000009452 -0.000023875 18 1 0.000004583 0.000009802 -0.000001758 19 1 0.000002860 0.000012389 0.000011140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383603 RMS 0.000896851 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 0.012841948 RMS 0.002569065 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 --- -0.08554 0.00708 0.00850 0.00909 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02448 Eigenvalues --- 0.02543 0.02797 0.03045 0.03271 0.04337 Eigenvalues --- 0.04960 0.06423 0.07043 0.07883 0.08456 Eigenvalues --- 0.10268 0.10709 0.10928 0.10959 0.11181 Eigenvalues --- 0.11214 0.14189 0.14848 0.15034 0.16487 Eigenvalues --- 0.19970 0.23594 0.25802 0.26251 0.26372 Eigenvalues --- 0.26656 0.27393 0.27502 0.27956 0.28061 Eigenvalues --- 0.29273 0.40553 0.41582 0.42429 0.45496 Eigenvalues --- 0.49574 0.61704 0.63737 0.66914 0.70738 Eigenvalues --- 0.85328 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71041 0.30526 0.25690 0.21638 -0.18449 A28 R7 R9 D28 D26 1 -0.16322 0.15859 0.14185 -0.13916 -0.13806 RFO step: Lambda0=1.057943328D-03 Lambda=-1.44721260D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02834878 RMS(Int)= 0.00040325 Iteration 2 RMS(Cart)= 0.00056436 RMS(Int)= 0.00017742 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56066 0.00035 0.00000 -0.00153 -0.00154 2.55912 R2 2.73341 0.00060 0.00000 0.00297 0.00297 2.73638 R3 2.05990 0.00001 0.00000 0.00021 0.00021 2.06011 R4 2.75999 -0.00019 0.00000 0.00114 0.00114 2.76113 R5 2.05804 -0.00001 0.00000 0.00038 0.00038 2.05842 R6 2.75055 -0.00209 0.00000 0.00726 0.00726 2.75782 R7 2.59393 0.00063 0.00000 -0.00120 -0.00120 2.59273 R8 2.75095 -0.00030 0.00000 0.00600 0.00600 2.75695 R9 2.60206 -0.00222 0.00000 -0.01274 -0.01274 2.58932 R10 2.56158 0.00026 0.00000 -0.00270 -0.00270 2.55888 R11 2.06087 0.00000 0.00000 0.00015 0.00015 2.06102 R12 2.05485 0.00001 0.00000 0.00057 0.00057 2.05543 R13 2.04316 0.00001 0.00000 0.00260 0.00260 2.04576 R14 2.04678 0.00001 0.00000 0.00386 0.00386 2.05064 R15 2.04982 0.00001 0.00000 -0.00190 -0.00190 2.04792 R16 3.77945 -0.00457 0.00000 0.14472 0.14472 3.92418 R17 2.04942 0.00001 0.00000 -0.00174 -0.00174 2.04768 R18 2.75647 0.00046 0.00000 -0.00951 -0.00951 2.74696 R19 2.69646 -0.00005 0.00000 0.00214 0.00214 2.69860 A1 2.10847 0.00011 0.00000 0.00026 0.00026 2.10873 A2 2.12035 -0.00005 0.00000 0.00080 0.00080 2.12115 A3 2.05437 -0.00006 0.00000 -0.00106 -0.00106 2.05331 A4 2.12190 -0.00066 0.00000 0.00070 0.00070 2.12260 A5 2.11832 0.00036 0.00000 0.00012 0.00012 2.11844 A6 2.04278 0.00031 0.00000 -0.00080 -0.00080 2.04198 A7 2.05064 0.00035 0.00000 0.00035 0.00035 2.05099 A8 2.10270 0.00239 0.00000 -0.00001 -0.00001 2.10269 A9 2.12336 -0.00290 0.00000 -0.00066 -0.00067 2.12269 A10 2.06527 0.00108 0.00000 -0.00320 -0.00320 2.06207 A11 2.10651 -0.00621 0.00000 0.00397 0.00397 2.11047 A12 2.10256 0.00497 0.00000 -0.00005 -0.00005 2.10251 A13 2.12306 -0.00093 0.00000 0.00090 0.00090 2.12396 A14 2.04420 0.00045 0.00000 -0.00233 -0.00233 2.04187 A15 2.11586 0.00047 0.00000 0.00144 0.00144 2.11729 A16 2.09655 0.00001 0.00000 0.00103 0.00103 2.09758 A17 2.06000 -0.00001 0.00000 -0.00161 -0.00161 2.05839 A18 2.12663 0.00000 0.00000 0.00058 0.00058 2.12722 A19 2.12762 0.00002 0.00000 -0.00119 -0.00127 2.12635 A20 2.15094 -0.00002 0.00000 -0.00439 -0.00448 2.14646 A21 1.94995 0.00000 0.00000 -0.00190 -0.00200 1.94796 A22 2.15703 -0.00054 0.00000 0.00825 0.00716 2.16419 A23 1.69443 -0.00995 0.00000 -0.02428 -0.02408 1.67034 A24 2.12627 0.00136 0.00000 0.00532 0.00497 2.13124 A25 1.48853 0.00018 0.00000 -0.05246 -0.05230 1.43623 A26 1.98180 -0.00025 0.00000 -0.00258 -0.00284 1.97896 A27 1.70109 0.00774 0.00000 0.02358 0.02363 1.72472 A28 2.24796 0.00002 0.00000 -0.00137 -0.00137 2.24658 A29 2.14330 -0.01284 0.00000 -0.01443 -0.01443 2.12887 D1 0.02057 0.00051 0.00000 -0.00032 -0.00032 0.02025 D2 3.14097 0.00097 0.00000 0.00044 0.00044 3.14141 D3 -3.12188 -0.00009 0.00000 -0.00042 -0.00042 -3.12230 D4 -0.00148 0.00037 0.00000 0.00034 0.00034 -0.00114 D5 -0.00443 -0.00039 0.00000 -0.00066 -0.00066 -0.00509 D6 3.13535 -0.00049 0.00000 -0.00079 -0.00079 3.13456 D7 3.13799 0.00020 0.00000 -0.00056 -0.00056 3.13743 D8 -0.00541 0.00009 0.00000 -0.00069 -0.00070 -0.00611 D9 -0.00978 0.00028 0.00000 0.00037 0.00037 -0.00941 D10 -3.03129 0.00199 0.00000 0.00342 0.00341 -3.02788 D11 -3.13105 -0.00017 0.00000 -0.00036 -0.00036 -3.13142 D12 0.13061 0.00155 0.00000 0.00268 0.00268 0.13330 D13 -0.01587 -0.00117 0.00000 0.00055 0.00055 -0.01532 D14 -3.01561 -0.00032 0.00000 -0.00525 -0.00525 -3.02086 D15 3.00414 -0.00252 0.00000 -0.00248 -0.00249 3.00165 D16 0.00440 -0.00167 0.00000 -0.00828 -0.00828 -0.00389 D17 -0.01273 -0.00077 0.00000 -0.01998 -0.01996 -0.03269 D18 -2.77599 -0.00077 0.00000 0.00536 0.00535 -2.77064 D19 -3.02916 0.00077 0.00000 -0.01687 -0.01686 -3.04602 D20 0.49077 0.00077 0.00000 0.00847 0.00845 0.49922 D21 0.03225 0.00132 0.00000 -0.00155 -0.00154 0.03071 D22 -3.12206 0.00088 0.00000 -0.00041 -0.00041 -3.12247 D23 3.03233 -0.00046 0.00000 0.00458 0.00457 3.03690 D24 -0.12199 -0.00091 0.00000 0.00572 0.00571 -0.11628 D25 -0.45265 -0.00050 0.00000 0.05424 0.05434 -0.39831 D26 1.10127 -0.00694 0.00000 -0.02415 -0.02419 1.07708 D27 2.90540 -0.00385 0.00000 -0.01039 -0.01043 2.89497 D28 2.83383 0.00071 0.00000 0.04857 0.04865 2.88248 D29 -1.89544 -0.00573 0.00000 -0.02983 -0.02988 -1.92532 D30 -0.09131 -0.00264 0.00000 -0.01607 -0.01612 -0.10743 D31 -0.02241 -0.00054 0.00000 0.00156 0.00156 -0.02086 D32 3.12106 -0.00043 0.00000 0.00170 0.00170 3.12276 D33 3.13243 -0.00008 0.00000 0.00040 0.00040 3.13283 D34 -0.00729 0.00003 0.00000 0.00054 0.00054 -0.00675 D35 -1.00762 0.00067 0.00000 0.01303 0.01231 -0.99531 D36 1.14449 0.00032 0.00000 0.01680 0.01763 1.16212 D37 3.11973 -0.00018 0.00000 0.00778 0.00767 3.12740 D38 -1.78383 -0.00002 0.00000 -0.02971 -0.02971 -1.81354 Item Value Threshold Converged? Maximum Force 0.012842 0.000450 NO RMS Force 0.002569 0.000300 NO Maximum Displacement 0.126168 0.001800 NO RMS Displacement 0.028607 0.001200 NO Predicted change in Energy=-2.047394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738030 -1.092198 -0.476199 2 6 0 -1.592846 -1.541217 0.090258 3 6 0 -0.595590 -0.622071 0.633896 4 6 0 -0.871368 0.807564 0.534594 5 6 0 -2.108799 1.226312 -0.114902 6 6 0 -3.004728 0.326829 -0.585887 7 1 0 0.853326 -2.147713 1.074532 8 1 0 -3.489281 -1.779657 -0.865407 9 1 0 -1.383061 -2.606520 0.177593 10 6 0 0.613250 -1.092123 1.081308 11 6 0 0.073459 1.733378 0.891871 12 1 0 -2.287154 2.299274 -0.195175 13 1 0 -3.936172 0.635497 -1.055136 14 1 0 0.893339 1.531383 1.571156 15 16 0 1.979660 -0.205334 -0.601460 16 8 0 1.475196 1.155930 -0.527245 17 8 0 3.242573 -0.714630 -0.171385 18 1 0 -0.014319 2.779312 0.622668 19 1 0 1.238382 -0.544572 1.779125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354230 0.000000 3 C 2.458330 1.461127 0.000000 4 C 2.848724 2.496946 1.459373 0.000000 5 C 2.429394 2.822678 2.503402 1.458914 0.000000 6 C 1.448032 2.437248 2.862207 2.457195 1.354099 7 H 4.051755 2.705622 2.149675 3.464068 4.644673 8 H 1.090165 2.136964 3.458521 3.937917 3.391878 9 H 2.134610 1.089269 2.183200 3.470627 3.911886 10 C 3.695525 2.459822 1.372013 2.472205 3.770359 11 C 4.214258 3.760602 2.462177 1.370210 2.456209 12 H 3.432834 3.913171 3.476062 2.182249 1.090643 13 H 2.180743 3.397232 3.948898 3.456859 2.138316 14 H 4.925615 4.220788 2.780778 2.170844 3.456688 15 S 4.801960 3.876320 2.886465 3.231863 4.359111 16 O 4.775769 4.131440 2.966090 2.599081 3.608324 17 O 6.000257 4.912533 3.922823 4.442971 5.692770 18 H 4.859496 4.630570 3.450711 2.151762 2.709735 19 H 4.604154 3.444042 2.163563 2.797887 4.234027 6 7 8 9 10 6 C 0.000000 7 H 4.874928 0.000000 8 H 2.179497 4.770437 0.000000 9 H 3.437621 2.452841 2.491529 0.000000 10 C 4.228797 1.082568 4.592729 2.663711 0.000000 11 C 3.692883 3.962881 5.303071 4.633180 2.882831 12 H 2.134973 5.590212 4.304881 5.002315 4.641479 13 H 1.087685 5.934731 2.463468 4.306817 5.314725 14 H 4.615052 3.712680 6.008925 4.924049 2.683503 15 S 5.012739 2.801858 5.697146 4.204819 2.342045 16 O 4.556377 3.723771 5.777375 4.777286 2.895537 17 O 6.347063 3.051972 6.850825 5.009743 2.936848 18 H 4.051891 5.023203 5.922324 5.574830 3.948697 19 H 4.935240 1.792981 5.556058 3.699796 1.085150 11 12 13 14 15 11 C 0.000000 12 H 2.659775 0.000000 13 H 4.590569 2.495386 0.000000 14 H 1.083712 3.718214 5.569937 0.000000 15 S 3.101974 4.964255 5.992486 2.986058 0.000000 16 O 2.076584 3.946237 5.461907 2.209708 1.453627 17 O 4.143252 6.297782 7.357869 3.687808 1.428039 18 H 1.083584 2.462738 4.774086 1.811298 3.792434 19 H 2.708010 4.941126 6.016777 2.114686 2.516299 16 17 18 19 16 O 0.000000 17 O 2.597932 0.000000 18 H 2.485222 4.842056 0.000000 19 H 2.875262 2.801819 3.735620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717579 -1.140512 -0.449511 2 6 0 -1.563509 -1.555417 0.124872 3 6 0 -0.582707 -0.605984 0.645926 4 6 0 -0.885045 0.815710 0.514978 5 6 0 -2.130898 1.196780 -0.141577 6 6 0 -3.010656 0.270512 -0.590619 7 1 0 0.894808 -2.094276 1.118199 8 1 0 -3.456499 -1.850330 -0.821823 9 1 0 -1.333915 -2.614423 0.235776 10 6 0 0.635236 -1.043418 1.101653 11 6 0 0.042961 1.766640 0.849662 12 1 0 -2.329199 2.264183 -0.245650 13 1 0 -3.948292 0.551265 -1.065040 14 1 0 0.867361 1.595184 1.531864 15 16 0 1.982705 -0.169655 -0.603058 16 8 0 1.453223 1.183380 -0.558589 17 8 0 3.255415 -0.645707 -0.163876 18 1 0 -0.064536 2.804445 0.557155 19 1 0 1.251068 -0.468828 1.785867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0145634 0.6914963 0.5924158 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 337.4062859280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Exo\Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.013846 -0.000013 -0.005668 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372328159222E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 -0.000101921 0.000146686 -0.000050178 2 6 0.000156860 0.000040787 0.000121093 3 6 -0.000534290 0.000193133 -0.000046266 4 6 -0.000653883 -0.000627943 -0.000330308 5 6 0.000184678 0.000018766 0.000170771 6 6 -0.000069683 -0.000190114 -0.000034958 7 1 -0.000080232 -0.000101142 0.000133157 8 1 0.000002432 -0.000001125 -0.000000820 9 1 -0.000003122 0.000002090 -0.000001867 10 6 0.000410634 -0.000002516 -0.000092657 11 6 0.000799330 0.000132985 -0.000369879 12 1 0.000000064 -0.000002505 -0.000004444 13 1 0.000006660 0.000000474 -0.000003573 14 1 0.000074139 0.000018405 0.000100709 15 16 0.000163879 -0.000539623 -0.000251135 16 8 -0.000235903 0.000757951 0.000230812 17 8 0.000099716 -0.000012747 0.000026374 18 1 -0.000129445 0.000187442 0.000193571 19 1 -0.000089911 -0.000021003 0.000209596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799330 RMS 0.000253929 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 0.000881845 RMS 0.000191945 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 --- -0.08587 0.00707 0.00845 0.00908 0.01120 Eigenvalues --- 0.01652 0.01951 0.02275 0.02287 0.02472 Eigenvalues --- 0.02600 0.02784 0.03047 0.03261 0.04338 Eigenvalues --- 0.04959 0.06421 0.07044 0.07882 0.08460 Eigenvalues --- 0.10270 0.10713 0.10942 0.11000 0.11190 Eigenvalues --- 0.11216 0.14188 0.14848 0.15033 0.16487 Eigenvalues --- 0.19982 0.23603 0.25802 0.26251 0.26372 Eigenvalues --- 0.26655 0.27393 0.27501 0.27957 0.28061 Eigenvalues --- 0.29256 0.40552 0.41587 0.42432 0.45495 Eigenvalues --- 0.49606 0.61746 0.63737 0.66932 0.70743 Eigenvalues --- 0.85656 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.70974 0.30506 0.25516 0.21369 -0.18692 A28 R7 D26 D28 R9 1 -0.16257 0.15787 -0.14187 -0.13920 0.13893 RFO step: Lambda0=5.016563001D-07 Lambda=-1.13770967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327844 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00008 0.00000 0.00010 0.00010 2.55922 R2 2.73638 -0.00015 0.00000 -0.00012 -0.00012 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76113 -0.00011 0.00000 -0.00011 -0.00011 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75782 -0.00013 0.00000 -0.00015 -0.00015 2.75766 R7 2.59273 0.00034 0.00000 -0.00020 -0.00020 2.59253 R8 2.75695 -0.00014 0.00000 -0.00051 -0.00051 2.75644 R9 2.58932 0.00088 0.00000 0.00085 0.00085 2.59017 R10 2.55888 0.00010 0.00000 0.00020 0.00020 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04576 0.00008 0.00000 0.00006 0.00006 2.04581 R14 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R15 2.04792 0.00012 0.00000 0.00047 0.00047 2.04839 R16 3.92418 -0.00004 0.00000 -0.00129 -0.00129 3.92289 R17 2.04768 0.00014 0.00000 0.00037 0.00037 2.04804 R18 2.74696 0.00062 0.00000 0.00086 0.00086 2.74782 R19 2.69860 0.00010 0.00000 -0.00029 -0.00029 2.69831 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12260 0.00002 0.00000 -0.00014 -0.00014 2.12245 A5 2.11844 -0.00001 0.00000 0.00002 0.00002 2.11846 A6 2.04198 0.00000 0.00000 0.00013 0.00013 2.04211 A7 2.05099 0.00002 0.00000 -0.00003 -0.00003 2.05096 A8 2.10269 -0.00005 0.00000 0.00045 0.00045 2.10314 A9 2.12269 0.00004 0.00000 -0.00028 -0.00029 2.12241 A10 2.06207 0.00000 0.00000 0.00029 0.00029 2.06236 A11 2.11047 0.00018 0.00000 -0.00046 -0.00046 2.11001 A12 2.10251 -0.00016 0.00000 0.00051 0.00051 2.10302 A13 2.12396 0.00003 0.00000 -0.00016 -0.00016 2.12380 A14 2.04187 -0.00001 0.00000 0.00020 0.00020 2.04208 A15 2.11729 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A16 2.09758 -0.00003 0.00000 -0.00001 -0.00001 2.09757 A17 2.05839 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12722 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.12635 -0.00006 0.00000 -0.00009 -0.00009 2.12626 A20 2.14646 -0.00008 0.00000 0.00007 0.00007 2.14654 A21 1.94796 0.00003 0.00000 -0.00001 -0.00001 1.94795 A22 2.16419 0.00001 0.00000 0.00002 0.00002 2.16421 A23 1.67034 0.00065 0.00000 0.00288 0.00288 1.67322 A24 2.13124 -0.00004 0.00000 0.00023 0.00022 2.13146 A25 1.43623 -0.00003 0.00000 -0.00187 -0.00187 1.43436 A26 1.97896 -0.00002 0.00000 -0.00090 -0.00090 1.97806 A27 1.72472 -0.00034 0.00000 0.00326 0.00326 1.72798 A28 2.24658 -0.00006 0.00000 0.00010 0.00010 2.24668 A29 2.12887 0.00054 0.00000 -0.00091 -0.00091 2.12797 D1 0.02025 -0.00004 0.00000 -0.00011 -0.00011 0.02014 D2 3.14141 -0.00007 0.00000 -0.00005 -0.00005 3.14136 D3 -3.12230 0.00001 0.00000 -0.00003 -0.00003 -3.12233 D4 -0.00114 -0.00003 0.00000 0.00003 0.00003 -0.00111 D5 -0.00509 0.00003 0.00000 0.00020 0.00020 -0.00489 D6 3.13456 0.00003 0.00000 0.00019 0.00019 3.13475 D7 3.13743 -0.00001 0.00000 0.00012 0.00012 3.13755 D8 -0.00611 -0.00001 0.00000 0.00011 0.00011 -0.00600 D9 -0.00941 -0.00003 0.00000 -0.00056 -0.00056 -0.00997 D10 -3.02788 -0.00015 0.00000 -0.00179 -0.00179 -3.02967 D11 -3.13142 0.00001 0.00000 -0.00062 -0.00062 -3.13203 D12 0.13330 -0.00011 0.00000 -0.00185 -0.00185 0.13145 D13 -0.01532 0.00009 0.00000 0.00111 0.00111 -0.01421 D14 -3.02086 -0.00001 0.00000 -0.00180 -0.00180 -3.02266 D15 3.00165 0.00021 0.00000 0.00241 0.00241 3.00407 D16 -0.00389 0.00011 0.00000 -0.00050 -0.00050 -0.00438 D17 -0.03269 -0.00008 0.00000 -0.00115 -0.00115 -0.03384 D18 -2.77064 0.00025 0.00000 -0.00105 -0.00105 -2.77169 D19 -3.04602 -0.00021 0.00000 -0.00246 -0.00246 -3.04847 D20 0.49922 0.00012 0.00000 -0.00236 -0.00236 0.49686 D21 0.03071 -0.00011 0.00000 -0.00107 -0.00107 0.02965 D22 -3.12247 -0.00006 0.00000 -0.00062 -0.00062 -3.12309 D23 3.03690 0.00002 0.00000 0.00175 0.00175 3.03865 D24 -0.11628 0.00007 0.00000 0.00220 0.00220 -0.11408 D25 -0.39831 0.00002 0.00000 0.00343 0.00343 -0.39487 D26 1.07708 0.00042 0.00000 0.00309 0.00309 1.08017 D27 2.89497 0.00043 0.00000 0.00903 0.00903 2.90400 D28 2.88248 -0.00010 0.00000 0.00048 0.00048 2.88296 D29 -1.92532 0.00030 0.00000 0.00014 0.00014 -1.92518 D30 -0.10743 0.00031 0.00000 0.00607 0.00608 -0.10135 D31 -0.02086 0.00004 0.00000 0.00041 0.00041 -0.02045 D32 3.12276 0.00004 0.00000 0.00042 0.00042 3.12318 D33 3.13283 0.00000 0.00000 -0.00006 -0.00006 3.13277 D34 -0.00675 0.00000 0.00000 -0.00005 -0.00005 -0.00679 D35 -0.99531 0.00007 0.00000 0.00471 0.00471 -0.99060 D36 1.16212 0.00002 0.00000 0.00440 0.00440 1.16652 D37 3.12740 0.00003 0.00000 0.00301 0.00300 3.13041 D38 -1.81354 -0.00003 0.00000 -0.00497 -0.00497 -1.81851 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.013290 0.001800 NO RMS Displacement 0.003281 0.001200 NO Predicted change in Energy=-5.437733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738654 -1.092623 -0.476052 2 6 0 -1.593742 -1.541925 0.090853 3 6 0 -0.596134 -0.622846 0.633806 4 6 0 -0.870916 0.806770 0.532664 5 6 0 -2.108134 1.225832 -0.116433 6 6 0 -3.004632 0.326399 -0.586736 7 1 0 0.850539 -2.148669 1.080548 8 1 0 -3.490221 -1.779988 -0.864803 9 1 0 -1.384564 -2.607264 0.178956 10 6 0 0.611705 -1.092748 1.083752 11 6 0 0.074325 1.732230 0.891484 12 1 0 -2.285955 2.298813 -0.197530 13 1 0 -3.935917 0.635260 -1.056126 14 1 0 0.894467 1.529026 1.570487 15 16 0 1.981460 -0.201349 -0.605233 16 8 0 1.479398 1.160998 -0.525852 17 8 0 3.243769 -0.714440 -0.178418 18 1 0 -0.015763 2.779743 0.628474 19 1 0 1.236805 -0.543773 1.780364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848446 2.496807 1.459293 0.000000 5 C 2.429427 2.822773 2.503320 1.458646 0.000000 6 C 1.447971 2.437288 2.862106 2.456940 1.354205 7 H 4.052227 2.705946 2.149553 3.463842 4.644757 8 H 1.090161 2.136957 3.458402 3.937638 3.391928 9 H 2.134651 1.089249 2.183214 3.470529 3.911961 10 C 3.695659 2.460001 1.371910 2.471848 3.770118 11 C 4.214593 3.760791 2.462173 1.370660 2.456718 12 H 3.432833 3.913259 3.476018 2.182134 1.090635 13 H 2.180712 3.397275 3.948778 3.456573 2.138361 14 H 4.925539 4.220337 2.780254 2.171476 3.457346 15 S 4.805261 3.881205 2.890825 3.232208 4.358963 16 O 4.782599 4.138878 2.972329 2.601905 3.611401 17 O 6.001749 4.915155 3.925933 4.444137 5.693098 18 H 4.861001 4.632048 3.451734 2.152461 2.710635 19 H 4.604012 3.444234 2.163450 2.797000 4.232962 6 7 8 9 10 6 C 0.000000 7 H 4.875258 0.000000 8 H 2.179447 4.771008 0.000000 9 H 3.437628 2.453337 2.491507 0.000000 10 C 4.228759 1.082599 4.592925 2.664114 0.000000 11 C 3.693435 3.962275 5.303415 4.633277 2.882056 12 H 2.135039 5.590275 4.304896 5.002383 4.641207 13 H 1.087664 5.935132 2.463468 4.306831 5.314692 14 H 4.615505 3.710446 6.008802 4.923336 2.681523 15 S 5.013978 2.812987 5.700769 4.211116 2.350211 16 O 4.561445 3.732276 5.784583 4.785273 2.902256 17 O 6.347644 3.060973 6.852236 5.013179 2.943459 18 H 4.053266 5.024349 5.923925 5.576336 3.949326 19 H 4.934587 1.792940 5.556070 3.700551 1.085077 11 12 13 14 15 11 C 0.000000 12 H 2.660430 0.000000 13 H 4.591140 2.495389 0.000000 14 H 1.083960 3.719347 5.570504 0.000000 15 S 3.100977 4.962647 5.993210 2.984881 0.000000 16 O 2.075904 3.947189 5.466555 2.207312 1.454084 17 O 4.144426 6.297452 7.357985 3.689313 1.427886 18 H 1.083777 2.463199 4.775384 1.811132 3.794449 19 H 2.705856 4.939858 6.016049 2.111336 2.522467 16 17 18 19 16 O 0.000000 17 O 2.598266 0.000000 18 H 2.487631 4.846126 0.000000 19 H 2.878147 2.809601 3.733837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719844 -1.137879 -0.451741 2 6 0 -1.567071 -1.555084 0.123701 3 6 0 -0.585202 -0.607480 0.645914 4 6 0 -0.884660 0.814681 0.514309 5 6 0 -2.129244 1.198298 -0.142576 6 6 0 -3.010320 0.273639 -0.592666 7 1 0 0.887802 -2.098178 1.124096 8 1 0 -3.459631 -1.846299 -0.824981 9 1 0 -1.339500 -2.614517 0.234498 10 6 0 0.630786 -1.046707 1.104812 11 6 0 0.044649 1.763800 0.852341 12 1 0 -2.325591 2.266061 -0.246560 13 1 0 -3.947027 0.556234 -1.067781 14 1 0 0.868510 1.589412 1.534845 15 16 0 1.984125 -0.168351 -0.604123 16 8 0 1.458671 1.186531 -0.553605 17 8 0 3.255309 -0.650308 -0.167469 18 1 0 -0.063627 2.803706 0.566956 19 1 0 1.246664 -0.472185 1.788925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117595 0.6907846 0.5919407 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 337.3179273719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Exo\Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000782 0.000207 0.000470 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757136819E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.000000348 -0.000000318 0.000001423 2 6 -0.000001897 -0.000003369 -0.000005048 3 6 0.000048361 0.000001769 -0.000016695 4 6 -0.000016000 0.000024936 0.000024252 5 6 0.000001020 -0.000006556 0.000000210 6 6 0.000001549 -0.000000590 -0.000000159 7 1 0.000020909 0.000028517 -0.000032618 8 1 0.000000371 -0.000000018 0.000000054 9 1 0.000000541 -0.000000048 -0.000000271 10 6 0.000012838 0.000036196 -0.000018413 11 6 0.000062458 -0.000001308 -0.000040146 12 1 -0.000000716 -0.000000325 0.000000292 13 1 -0.000000114 0.000000344 0.000000391 14 1 -0.000017125 0.000000624 0.000005966 15 16 -0.000063990 -0.000039595 0.000072086 16 8 -0.000008470 -0.000030002 0.000050217 17 8 -0.000020908 0.000001054 0.000000597 18 1 -0.000028209 -0.000002534 -0.000008051 19 1 0.000009033 -0.000008777 -0.000034088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072086 RMS 0.000023369 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 0.000333812 RMS 0.000077367 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 --- -0.08123 0.00388 0.00734 0.00900 0.01117 Eigenvalues --- 0.01658 0.01683 0.02193 0.02281 0.02388 Eigenvalues --- 0.02635 0.02770 0.03046 0.03255 0.04342 Eigenvalues --- 0.04962 0.06458 0.07045 0.07887 0.08476 Eigenvalues --- 0.10279 0.10721 0.10945 0.11123 0.11211 Eigenvalues --- 0.11333 0.14191 0.14848 0.15032 0.16487 Eigenvalues --- 0.20030 0.23710 0.25816 0.26251 0.26372 Eigenvalues --- 0.26656 0.27397 0.27501 0.27964 0.28061 Eigenvalues --- 0.29223 0.40554 0.41596 0.42475 0.45494 Eigenvalues --- 0.49671 0.61926 0.63737 0.66955 0.70765 Eigenvalues --- 0.86666 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A28 1 -0.72734 0.29379 0.25036 0.21618 -0.16411 D25 R7 R9 R6 A27 1 -0.16072 0.15602 0.13951 -0.13655 0.13512 RFO step: Lambda0=7.428901999D-07 Lambda=-1.45725089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180795 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59253 -0.00001 0.00000 -0.00011 -0.00011 2.59243 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R15 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R16 3.92289 -0.00013 0.00000 0.00366 0.00366 3.92655 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74782 0.00000 0.00000 -0.00029 -0.00029 2.74753 R19 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11846 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05096 0.00001 0.00000 0.00004 0.00004 2.05101 A8 2.10314 0.00006 0.00000 -0.00009 -0.00009 2.10305 A9 2.12241 -0.00008 0.00000 0.00006 0.00006 2.12247 A10 2.06236 0.00003 0.00000 -0.00013 -0.00013 2.06223 A11 2.11001 -0.00020 0.00000 0.00021 0.00021 2.11022 A12 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12626 0.00001 0.00000 0.00015 0.00015 2.12641 A20 2.14654 0.00002 0.00000 0.00012 0.00012 2.14665 A21 1.94795 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.16421 -0.00003 0.00000 0.00040 0.00040 2.16461 A23 1.67322 -0.00031 0.00000 -0.00019 -0.00019 1.67303 A24 2.13146 0.00003 0.00000 -0.00039 -0.00039 2.13107 A25 1.43436 0.00001 0.00000 -0.00244 -0.00244 1.43192 A26 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A27 1.72798 0.00025 0.00000 0.00236 0.00236 1.73034 A28 2.24668 0.00001 0.00000 0.00041 0.00041 2.24709 A29 2.12797 -0.00033 0.00000 0.00033 0.00033 2.12830 D1 0.02014 0.00002 0.00000 0.00020 0.00020 0.02034 D2 3.14136 0.00003 0.00000 0.00031 0.00031 -3.14152 D3 -3.12233 0.00000 0.00000 0.00007 0.00007 -3.12226 D4 -0.00111 0.00001 0.00000 0.00017 0.00017 -0.00094 D5 -0.00489 -0.00001 0.00000 0.00001 0.00001 -0.00487 D6 3.13475 -0.00002 0.00000 -0.00006 -0.00006 3.13468 D7 3.13755 0.00001 0.00000 0.00014 0.00014 3.13769 D8 -0.00600 0.00000 0.00000 0.00006 0.00006 -0.00594 D9 -0.00997 0.00001 0.00000 -0.00029 -0.00029 -0.01025 D10 -3.02967 0.00006 0.00000 -0.00037 -0.00037 -3.03004 D11 -3.13203 -0.00001 0.00000 -0.00039 -0.00039 -3.13242 D12 0.13145 0.00005 0.00000 -0.00047 -0.00047 0.13097 D13 -0.01421 -0.00003 0.00000 0.00017 0.00017 -0.01404 D14 -3.02266 0.00000 0.00000 -0.00040 -0.00040 -3.02306 D15 3.00407 -0.00008 0.00000 0.00024 0.00024 3.00431 D16 -0.00438 -0.00005 0.00000 -0.00033 -0.00033 -0.00472 D17 -0.03384 0.00001 0.00000 0.00002 0.00002 -0.03382 D18 -2.77169 -0.00005 0.00000 -0.00070 -0.00070 -2.77239 D19 -3.04847 0.00006 0.00000 -0.00007 -0.00007 -3.04854 D20 0.49686 0.00000 0.00000 -0.00078 -0.00078 0.49608 D21 0.02965 0.00004 0.00000 0.00003 0.00003 0.02968 D22 -3.12309 0.00003 0.00000 0.00010 0.00010 -3.12299 D23 3.03865 -0.00002 0.00000 0.00062 0.00062 3.03927 D24 -0.11408 -0.00003 0.00000 0.00069 0.00069 -0.11340 D25 -0.39487 -0.00003 0.00000 0.00152 0.00153 -0.39335 D26 1.08017 -0.00022 0.00000 -0.00153 -0.00153 1.07865 D27 2.90400 -0.00012 0.00000 0.00111 0.00111 2.90511 D28 2.88296 0.00001 0.00000 0.00095 0.00095 2.88390 D29 -1.92518 -0.00018 0.00000 -0.00210 -0.00210 -1.92728 D30 -0.10135 -0.00007 0.00000 0.00053 0.00053 -0.10083 D31 -0.02045 -0.00002 0.00000 -0.00013 -0.00013 -0.02058 D32 3.12318 -0.00001 0.00000 -0.00005 -0.00005 3.12313 D33 3.13277 0.00000 0.00000 -0.00020 -0.00020 3.13257 D34 -0.00679 0.00000 0.00000 -0.00012 -0.00012 -0.00691 D35 -0.99060 0.00003 0.00000 0.00422 0.00422 -0.98638 D36 1.16652 0.00003 0.00000 0.00456 0.00456 1.17108 D37 3.13041 0.00002 0.00000 0.00413 0.00413 3.13453 D38 -1.81851 0.00002 0.00000 -0.00478 -0.00478 -1.82329 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.010359 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-3.572284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738101 -1.092725 -0.476270 2 6 0 -1.592970 -1.541612 0.090466 3 6 0 -0.595790 -0.622190 0.633699 4 6 0 -0.871075 0.807432 0.532703 5 6 0 -2.108544 1.225975 -0.116407 6 6 0 -3.004674 0.326236 -0.586728 7 1 0 0.851315 -2.147599 1.080616 8 1 0 -3.489369 -1.780335 -0.865171 9 1 0 -1.383199 -2.606875 0.178152 10 6 0 0.612038 -1.091784 1.083825 11 6 0 0.073329 1.733283 0.892138 12 1 0 -2.286773 2.298892 -0.197520 13 1 0 -3.936112 0.634757 -1.056056 14 1 0 0.894095 1.530486 1.570437 15 16 0 1.980476 -0.203141 -0.604876 16 8 0 1.481820 1.160199 -0.523892 17 8 0 3.242220 -0.719922 -0.180932 18 1 0 -0.018081 2.780877 0.629893 19 1 0 1.237229 -0.542509 1.780129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458237 1.461098 0.000000 4 C 2.848580 2.496941 1.459383 0.000000 5 C 2.429447 2.822792 2.503357 1.458716 0.000000 6 C 1.448003 2.437285 2.862110 2.457015 1.354172 7 H 4.052229 2.705947 2.149587 3.463963 4.644850 8 H 1.090163 2.136951 3.458426 3.937772 3.391935 9 H 2.134638 1.089255 2.183234 3.470658 3.911985 10 C 3.695583 2.459913 1.371854 2.471918 3.770163 11 C 4.214617 3.760873 2.462268 1.370508 2.456643 12 H 3.432851 3.913281 3.476071 2.182173 1.090640 13 H 2.180728 3.397265 3.948789 3.456649 2.138336 14 H 4.925758 4.220616 2.780513 2.171526 3.457457 15 S 4.803422 3.878727 2.889086 3.232133 4.359020 16 O 4.783897 4.139029 2.972102 2.603258 3.614013 17 O 5.999204 4.912016 3.924729 4.445366 5.693976 18 H 4.860750 4.631972 3.451757 2.152099 2.710114 19 H 4.604055 3.444299 2.163472 2.797026 4.233034 6 7 8 9 10 6 C 0.000000 7 H 4.875300 0.000000 8 H 2.179473 4.771007 0.000000 9 H 3.437640 2.453248 2.491515 0.000000 10 C 4.228728 1.082594 4.592846 2.663966 0.000000 11 C 3.693363 3.962579 5.303439 4.633381 2.882352 12 H 2.135003 5.590395 4.304891 5.002412 4.641297 13 H 1.087671 5.935177 2.463470 4.306833 5.314669 14 H 4.615624 3.710804 6.009033 4.923645 2.681911 15 S 5.013212 2.810125 5.698640 4.207776 2.348194 16 O 4.563779 3.730082 5.785839 4.784563 2.900466 17 O 6.346874 3.057154 6.848865 5.008397 2.942065 18 H 4.052797 5.024826 5.923656 5.576332 3.949760 19 H 4.934620 1.792920 5.556128 3.700619 1.085083 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591060 2.495345 0.000000 14 H 1.083915 3.719414 5.570610 0.000000 15 S 3.102901 4.963418 5.992632 2.986248 0.000000 16 O 2.077839 3.950371 5.469303 2.206524 1.453930 17 O 4.148682 6.299466 7.357272 3.693958 1.427862 18 H 1.083781 2.462495 4.774852 1.811122 3.797795 19 H 2.705996 4.939964 6.016091 2.111639 2.521078 16 17 18 19 16 O 0.000000 17 O 2.598362 0.000000 18 H 2.491490 4.852071 0.000000 19 H 2.875335 2.810200 3.734131 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718179 -1.140438 -0.450552 2 6 0 -1.564860 -1.555382 0.125376 3 6 0 -0.584305 -0.605821 0.646580 4 6 0 -0.885525 0.815884 0.513084 5 6 0 -2.130651 1.196934 -0.144424 6 6 0 -3.010500 0.270552 -0.593270 7 1 0 0.890423 -2.094098 1.127134 8 1 0 -3.457005 -1.850290 -0.822978 9 1 0 -1.335759 -2.614376 0.237272 10 6 0 0.632029 -1.042998 1.106351 11 6 0 0.042070 1.766701 0.850435 12 1 0 -2.328351 2.264302 -0.249950 13 1 0 -3.947573 0.551295 -1.068775 14 1 0 0.866657 1.594420 1.532526 15 16 0 1.983427 -0.168632 -0.603393 16 8 0 1.460149 1.186941 -0.553254 17 8 0 3.254514 -0.652598 -0.168761 18 1 0 -0.068441 2.806179 0.564334 19 1 0 1.247435 -0.466662 1.789372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109403 0.6909898 0.5919884 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 337.3180725679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Exo\Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000721 0.000013 -0.000235 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372758424243E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.000001189 0.000000499 -0.000005425 2 6 0.000002874 0.000001157 0.000001015 3 6 -0.000015867 0.000002275 -0.000012381 4 6 -0.000017546 -0.000011796 0.000035013 5 6 0.000001607 0.000001523 -0.000005821 6 6 -0.000000073 -0.000000019 -0.000001081 7 1 -0.000005294 -0.000011496 0.000002797 8 1 -0.000000450 0.000000150 0.000000423 9 1 -0.000003152 -0.000000287 0.000006516 10 6 0.000003127 -0.000012509 0.000005773 11 6 -0.000010121 0.000017010 0.000031073 12 1 -0.000001705 0.000000128 0.000004650 13 1 -0.000000303 -0.000000320 0.000000098 14 1 -0.000009540 -0.000008131 0.000010358 15 16 0.000051355 0.000020375 -0.000052375 16 8 -0.000021210 0.000008707 -0.000024045 17 8 0.000004784 -0.000003400 0.000013841 18 1 0.000029722 -0.000003616 -0.000032877 19 1 -0.000009396 -0.000000250 0.000022448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052375 RMS 0.000015631 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 0.000166825 RMS 0.000034679 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 --- -0.08929 0.00607 0.00750 0.00897 0.01117 Eigenvalues --- 0.01640 0.01934 0.02252 0.02277 0.02424 Eigenvalues --- 0.02559 0.02781 0.03044 0.03265 0.04337 Eigenvalues --- 0.04961 0.06458 0.07051 0.07901 0.08478 Eigenvalues --- 0.10281 0.10721 0.10945 0.11128 0.11211 Eigenvalues --- 0.11350 0.14191 0.14848 0.15033 0.16487 Eigenvalues --- 0.20038 0.23841 0.25838 0.26252 0.26375 Eigenvalues --- 0.26665 0.27400 0.27502 0.27966 0.28061 Eigenvalues --- 0.29303 0.40557 0.41596 0.42509 0.45496 Eigenvalues --- 0.49682 0.61999 0.63737 0.66956 0.70773 Eigenvalues --- 0.86930 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.73647 0.28140 0.23763 0.21441 -0.17186 A28 R7 D28 R9 R6 1 -0.15934 0.15443 -0.13898 0.13864 -0.13571 RFO step: Lambda0=1.146679778D-07 Lambda=-5.22288303D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090059 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000114 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 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00002 0.00000 -0.00001 -0.00001 2.75783 R7 2.59243 0.00001 0.00000 0.00001 0.00001 2.59243 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05051 0.00001 0.00000 -0.00001 -0.00001 2.05050 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92655 0.00006 0.00000 -0.00080 -0.00080 3.92575 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74753 0.00001 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05101 0.00000 0.00000 -0.00003 -0.00003 2.05098 A8 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A9 2.12247 0.00003 0.00000 0.00005 0.00005 2.12252 A10 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 A11 2.11022 0.00008 0.00000 -0.00007 -0.00007 2.11015 A12 2.10301 -0.00006 0.00000 -0.00003 -0.00003 2.10299 A13 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12641 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A20 2.14665 -0.00001 0.00000 -0.00004 -0.00004 2.14662 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.16461 0.00000 0.00000 -0.00023 -0.00023 2.16438 A23 1.67303 0.00014 0.00000 -0.00001 -0.00001 1.67302 A24 2.13107 -0.00001 0.00000 0.00015 0.00015 2.13121 A25 1.43192 0.00000 0.00000 0.00109 0.00109 1.43301 A26 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A27 1.73034 -0.00013 0.00000 -0.00142 -0.00142 1.72892 A28 2.24709 -0.00001 0.00000 -0.00017 -0.00017 2.24692 A29 2.12830 0.00017 0.00000 -0.00004 -0.00004 2.12826 D1 0.02034 -0.00001 0.00000 -0.00021 -0.00021 0.02014 D2 -3.14152 -0.00001 0.00000 -0.00032 -0.00032 3.14134 D3 -3.12226 0.00000 0.00000 -0.00007 -0.00007 -3.12233 D4 -0.00094 -0.00001 0.00000 -0.00019 -0.00019 -0.00113 D5 -0.00487 0.00000 0.00000 0.00002 0.00002 -0.00486 D6 3.13468 0.00001 0.00000 0.00011 0.00011 3.13479 D7 3.13769 0.00000 0.00000 -0.00011 -0.00011 3.13758 D8 -0.00594 0.00000 0.00000 -0.00002 -0.00002 -0.00596 D9 -0.01025 0.00000 0.00000 0.00023 0.00023 -0.01002 D10 -3.03004 -0.00002 0.00000 0.00027 0.00027 -3.02977 D11 -3.13242 0.00001 0.00000 0.00034 0.00034 -3.13208 D12 0.13097 -0.00001 0.00000 0.00038 0.00038 0.13136 D13 -0.01404 0.00001 0.00000 -0.00008 -0.00008 -0.01412 D14 -3.02306 0.00001 0.00000 0.00055 0.00055 -3.02251 D15 3.00431 0.00003 0.00000 -0.00013 -0.00013 3.00418 D16 -0.00472 0.00003 0.00000 0.00050 0.00050 -0.00422 D17 -0.03382 0.00000 0.00000 0.00021 0.00021 -0.03361 D18 -2.77239 0.00003 0.00000 0.00029 0.00029 -2.77210 D19 -3.04854 -0.00001 0.00000 0.00026 0.00026 -3.04828 D20 0.49608 0.00001 0.00000 0.00034 0.00034 0.49642 D21 0.02968 -0.00001 0.00000 -0.00010 -0.00010 0.02958 D22 -3.12299 -0.00001 0.00000 -0.00019 -0.00019 -3.12318 D23 3.03927 0.00000 0.00000 -0.00073 -0.00073 3.03854 D24 -0.11340 0.00000 0.00000 -0.00082 -0.00082 -0.11422 D25 -0.39335 -0.00001 0.00000 -0.00102 -0.00102 -0.39437 D26 1.07865 0.00009 0.00000 0.00028 0.00028 1.07892 D27 2.90511 0.00002 0.00000 -0.00142 -0.00142 2.90369 D28 2.88390 -0.00001 0.00000 -0.00038 -0.00038 2.88352 D29 -1.92728 0.00008 0.00000 0.00092 0.00092 -1.92637 D30 -0.10083 0.00001 0.00000 -0.00078 -0.00078 -0.10160 D31 -0.02058 0.00001 0.00000 0.00014 0.00014 -0.02044 D32 3.12313 0.00000 0.00000 0.00005 0.00005 3.12318 D33 3.13257 0.00000 0.00000 0.00023 0.00023 3.13280 D34 -0.00691 0.00000 0.00000 0.00014 0.00014 -0.00677 D35 -0.98638 -0.00001 0.00000 -0.00224 -0.00224 -0.98862 D36 1.17108 -0.00002 0.00000 -0.00243 -0.00243 1.16865 D37 3.13453 -0.00001 0.00000 -0.00206 -0.00206 3.13248 D38 -1.82329 0.00002 0.00000 0.00302 0.00302 -1.82028 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004484 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-2.038106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738263 -1.092643 -0.476295 2 6 0 -1.593246 -1.541680 0.090553 3 6 0 -0.595931 -0.622405 0.633803 4 6 0 -0.871124 0.807240 0.532949 5 6 0 -2.108552 1.225956 -0.116112 6 6 0 -3.004709 0.326347 -0.586640 7 1 0 0.851092 -2.148023 1.080165 8 1 0 -3.489586 -1.780153 -0.865262 9 1 0 -1.383710 -2.606973 0.178420 10 6 0 0.611898 -1.092189 1.083738 11 6 0 0.073683 1.732949 0.891819 12 1 0 -2.286765 2.298896 -0.196941 13 1 0 -3.936100 0.634993 -1.055973 14 1 0 0.894230 1.530035 1.570347 15 16 0 1.981126 -0.202661 -0.605011 16 8 0 1.480684 1.160105 -0.525168 17 8 0 3.242975 -0.717549 -0.179039 18 1 0 -0.016933 2.780367 0.628600 19 1 0 1.237066 -0.543169 1.780252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496918 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052143 2.705877 2.149564 3.463965 4.644815 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911968 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432845 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925666 4.220516 2.780412 2.171428 3.457356 15 S 4.804297 3.879809 2.889995 3.232675 4.359523 16 O 4.782968 4.138575 2.972017 2.602908 3.613071 17 O 6.000356 4.913340 3.925171 4.444966 5.693858 18 H 4.860723 4.631883 3.451684 2.152213 2.710288 19 H 4.604038 3.444237 2.163447 2.797112 4.233103 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179467 4.770902 0.000000 9 H 3.437634 2.453186 2.491510 0.000000 10 C 4.228741 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962548 5.303405 4.633342 2.882346 12 H 2.135008 5.590370 4.304889 5.002395 4.641319 13 H 1.087670 5.935105 2.463468 4.306828 5.314679 14 H 4.615537 3.710829 6.008942 4.923546 2.681895 15 S 5.013855 2.810913 5.699554 4.209110 2.349026 16 O 4.562640 3.730575 5.784840 4.784420 2.901069 17 O 6.347395 3.058260 6.850359 5.010381 2.942368 18 H 4.052879 5.024580 5.923621 5.576215 3.949591 19 H 4.934662 1.792946 5.556088 3.700489 1.085076 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719298 5.570524 0.000000 15 S 3.102488 4.963789 5.993213 2.985928 0.000000 16 O 2.077415 3.949462 5.468002 2.207252 1.453943 17 O 4.146818 6.298991 7.357820 3.691692 1.427875 18 H 1.083780 2.462817 4.774964 1.811197 3.796379 19 H 2.706195 4.940041 6.016136 2.111817 2.521716 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 2.489836 4.849196 0.000000 19 H 2.876709 2.809431 3.734261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718744 -1.139533 -0.451116 2 6 0 -1.565623 -1.555282 0.124628 3 6 0 -0.584630 -0.606441 0.646335 4 6 0 -0.885361 0.815453 0.513803 5 6 0 -2.130375 1.197406 -0.143376 6 6 0 -3.010543 0.271654 -0.592907 7 1 0 0.889620 -2.095634 1.125414 8 1 0 -3.457851 -1.848865 -0.823971 9 1 0 -1.337053 -2.614436 0.236092 10 6 0 0.631608 -1.044421 1.105603 11 6 0 0.042931 1.765667 0.851078 12 1 0 -2.327760 2.264920 -0.248002 13 1 0 -3.947519 0.553061 -1.068208 14 1 0 0.867290 1.592647 1.533256 15 16 0 1.983936 -0.168574 -0.603790 16 8 0 1.459272 1.186489 -0.553979 17 8 0 3.254980 -0.651211 -0.167517 18 1 0 -0.066501 2.805154 0.564601 19 1 0 1.247199 -0.468898 1.789133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113686 0.6908587 0.5919454 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 337.3165206219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Exo\Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000003 0.000063 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778298578E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.000001247 0.000001823 -0.000000563 2 6 0.000001639 0.000000299 0.000001058 3 6 -0.000003201 0.000002752 -0.000003008 4 6 -0.000009044 -0.000008842 -0.000000014 5 6 0.000002846 0.000000867 0.000002711 6 6 -0.000000675 -0.000002688 -0.000000648 7 1 0.000000309 0.000001066 -0.000000857 8 1 0.000000043 0.000000005 -0.000000004 9 1 -0.000000002 0.000000043 -0.000000100 10 6 0.000006108 0.000003317 -0.000001067 11 6 0.000017455 0.000000721 -0.000013790 12 1 -0.000000094 -0.000000065 0.000000039 13 1 0.000000079 0.000000006 0.000000004 14 1 -0.000001391 -0.000000237 0.000003254 15 16 -0.000001924 -0.000011546 0.000003990 16 8 -0.000007314 0.000011752 0.000006839 17 8 -0.000000612 -0.000000124 0.000000581 18 1 -0.000002562 0.000001639 0.000002679 19 1 -0.000000414 -0.000000787 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017455 RMS 0.000004569 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 0.000023393 RMS 0.000004839 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 --- -0.08623 0.00549 0.00736 0.00882 0.01114 Eigenvalues --- 0.01658 0.01875 0.02240 0.02280 0.02430 Eigenvalues --- 0.02589 0.02776 0.03045 0.03253 0.04317 Eigenvalues --- 0.04961 0.06451 0.07041 0.07898 0.08481 Eigenvalues --- 0.10283 0.10722 0.10945 0.11136 0.11212 Eigenvalues --- 0.11419 0.14191 0.14848 0.15032 0.16487 Eigenvalues --- 0.20049 0.23858 0.25840 0.26252 0.26375 Eigenvalues --- 0.26665 0.27400 0.27501 0.27969 0.28062 Eigenvalues --- 0.29288 0.40558 0.41599 0.42514 0.45495 Eigenvalues --- 0.49697 0.62036 0.63737 0.66961 0.70777 Eigenvalues --- 0.87158 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A28 1 -0.72456 0.28924 0.24570 0.21498 -0.16540 D25 R7 R9 R6 D28 1 -0.16387 0.15455 0.13774 -0.13495 -0.13058 RFO step: Lambda0=7.665473527D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007907 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 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00000 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92575 -0.00001 0.00000 0.00019 0.00019 3.92593 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A25 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72892 0.00001 0.00000 0.00007 0.00007 1.72899 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 D1 0.02014 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D10 -3.02977 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D12 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02250 D15 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D16 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D17 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D18 -2.77210 0.00000 0.00000 -0.00012 -0.00012 -2.77222 D19 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D20 0.49642 0.00000 0.00000 -0.00015 -0.00015 0.49626 D21 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D22 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D23 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D24 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11422 D25 -0.39437 0.00000 0.00000 0.00004 0.00004 -0.39433 D26 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D27 2.90369 0.00000 0.00000 0.00007 0.00007 2.90376 D28 2.88352 0.00000 0.00000 0.00002 0.00002 2.88355 D29 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10160 0.00000 0.00000 0.00005 0.00005 -0.10155 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02044 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98862 0.00000 0.00000 0.00022 0.00022 -0.98840 D36 1.16865 0.00000 0.00000 0.00021 0.00021 1.16886 D37 3.13248 0.00000 0.00000 0.00019 0.00019 3.13267 D38 -1.82028 0.00000 0.00000 -0.00019 -0.00019 -1.82047 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy= 1.159461D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9921 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0099 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1094 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1053 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,11,18) 99.0598 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7393 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5929 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1773 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1268 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8295 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6537 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4426 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6946 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9451 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0956 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5441 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5956 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8178 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3693 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2137 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8213 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6436 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9588 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) 179.4778 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -104.2941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738263 -1.092643 -0.476295 2 6 0 -1.593246 -1.541680 0.090553 3 6 0 -0.595931 -0.622405 0.633803 4 6 0 -0.871124 0.807240 0.532949 5 6 0 -2.108552 1.225956 -0.116112 6 6 0 -3.004709 0.326347 -0.586640 7 1 0 0.851092 -2.148023 1.080165 8 1 0 -3.489586 -1.780153 -0.865262 9 1 0 -1.383710 -2.606973 0.178420 10 6 0 0.611898 -1.092189 1.083738 11 6 0 0.073683 1.732949 0.891819 12 1 0 -2.286765 2.298896 -0.196941 13 1 0 -3.936100 0.634993 -1.055973 14 1 0 0.894230 1.530035 1.570347 15 16 0 1.981126 -0.202661 -0.605011 16 8 0 1.480684 1.160105 -0.525168 17 8 0 3.242975 -0.717549 -0.179039 18 1 0 -0.016933 2.780367 0.628600 19 1 0 1.237066 -0.543169 1.780252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496918 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052143 2.705877 2.149564 3.463965 4.644815 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911968 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432845 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925666 4.220516 2.780412 2.171428 3.457356 15 S 4.804297 3.879809 2.889995 3.232675 4.359523 16 O 4.782968 4.138575 2.972017 2.602908 3.613071 17 O 6.000356 4.913340 3.925171 4.444966 5.693858 18 H 4.860723 4.631883 3.451684 2.152213 2.710288 19 H 4.604038 3.444237 2.163447 2.797112 4.233103 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179467 4.770902 0.000000 9 H 3.437634 2.453186 2.491510 0.000000 10 C 4.228741 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962548 5.303405 4.633342 2.882346 12 H 2.135008 5.590370 4.304889 5.002395 4.641319 13 H 1.087670 5.935105 2.463468 4.306828 5.314679 14 H 4.615537 3.710829 6.008942 4.923546 2.681895 15 S 5.013855 2.810913 5.699554 4.209110 2.349026 16 O 4.562640 3.730575 5.784840 4.784420 2.901069 17 O 6.347395 3.058260 6.850359 5.010381 2.942368 18 H 4.052879 5.024580 5.923621 5.576215 3.949591 19 H 4.934662 1.792946 5.556088 3.700489 1.085076 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719298 5.570524 0.000000 15 S 3.102488 4.963789 5.993213 2.985928 0.000000 16 O 2.077415 3.949462 5.468002 2.207252 1.453943 17 O 4.146818 6.298991 7.357820 3.691692 1.427875 18 H 1.083780 2.462817 4.774964 1.811197 3.796379 19 H 2.706195 4.940041 6.016136 2.111817 2.521716 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 2.489836 4.849196 0.000000 19 H 2.876709 2.809431 3.734261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718744 -1.139533 -0.451116 2 6 0 -1.565623 -1.555282 0.124628 3 6 0 -0.584630 -0.606441 0.646335 4 6 0 -0.885361 0.815453 0.513803 5 6 0 -2.130375 1.197406 -0.143376 6 6 0 -3.010543 0.271654 -0.592907 7 1 0 0.889620 -2.095634 1.125414 8 1 0 -3.457851 -1.848865 -0.823971 9 1 0 -1.337053 -2.614436 0.236092 10 6 0 0.631608 -1.044421 1.105603 11 6 0 0.042931 1.765667 0.851078 12 1 0 -2.327760 2.264920 -0.248002 13 1 0 -3.947519 0.553061 -1.068208 14 1 0 0.867290 1.592647 1.533256 15 16 0 1.983936 -0.168574 -0.603790 16 8 0 1.459272 1.186489 -0.553979 17 8 0 3.254980 -0.651211 -0.167517 18 1 0 -0.066501 2.805154 0.564601 19 1 0 1.247199 -0.468898 1.789133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113686 0.6908587 0.5919454 ********************************************************************** 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 -- -0.48166 -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 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142568 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221147 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 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543473 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852408 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801846 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 6.633189 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821416 Mulliken charges: 1 1 C -0.055096 2 C -0.259801 3 C 0.204522 4 C -0.142568 5 C -0.069769 6 C -0.221147 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543473 11 C -0.089125 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198154 16 O -0.638809 17 O -0.633189 18 H 0.147765 19 H 0.178584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099214 3 C 0.204522 4 C -0.142568 5 C 0.073552 6 C -0.066660 10 C -0.188196 11 C 0.206232 15 S 1.198154 16 O -0.638809 17 O -0.633189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165206219D+02 E-N=-6.031498362065D+02 KE=-3.430472098803D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|SG3415|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7382631526,-1.0926425055,-0 .4762946308|C,-1.5932457383,-1.5416798695,0.0905533474|C,-0.5959312074 ,-0.6224046207,0.6338028689|C,-0.8711242168,0.8072401156,0.5329491276| C,-2.1085521588,1.225955799,-0.1161124334|C,-3.0047090396,0.326347077, -0.5866401921|H,0.8510922153,-2.1480228163,1.0801649598|H,-3.489586402 8,-1.7801529461,-0.8652618408|H,-1.38370983,-2.606973359,0.1784202455| C,0.6118980274,-1.0921893822,1.0837377013|C,0.0736826539,1.7329493901, 0.8918187752|H,-2.2867647465,2.2988959807,-0.1969406448|H,-3.936100092 8,0.6349933814,-1.0559730376|H,0.8942296807,1.5300351363,1.5703470446| S,1.9811263676,-0.2026607066,-0.6050114691|O,1.480684209,1.1601054525, -0.5251678591|O,3.2429754226,-0.71754909,-0.1790388864|H,-0.0169330554 ,2.7803669008,0.6285998472|H,1.2370660644,-0.5431689374,1.7802520765|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.624e-009|RMSF= 4.569e-006|Dipole=-1.1054713,0.2427726,-0.1451678|PG=C01 [X(C8H8O2S1)] ||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:22:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Exo\Exo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7382631526,-1.0926425055,-0.4762946308 C,0,-1.5932457383,-1.5416798695,0.0905533474 C,0,-0.5959312074,-0.6224046207,0.6338028689 C,0,-0.8711242168,0.8072401156,0.5329491276 C,0,-2.1085521588,1.225955799,-0.1161124334 C,0,-3.0047090396,0.326347077,-0.5866401921 H,0,0.8510922153,-2.1480228163,1.0801649598 H,0,-3.4895864028,-1.7801529461,-0.8652618408 H,0,-1.38370983,-2.606973359,0.1784202455 C,0,0.6118980274,-1.0921893822,1.0837377013 C,0,0.0736826539,1.7329493901,0.8918187752 H,0,-2.2867647465,2.2988959807,-0.1969406448 H,0,-3.9361000928,0.6349933814,-1.0559730376 H,0,0.8942296807,1.5300351363,1.5703470446 S,0,1.9811263676,-0.2026607066,-0.6050114691 O,0,1.480684209,1.1601054525,-0.5251678591 O,0,3.2429754226,-0.71754909,-0.1790388864 H,0,-0.0169330554,2.7803669008,0.6285998472 H,0,1.2370660644,-0.5431689374,1.7802520765 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8316 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9921 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.61 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0099 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.857 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1094 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 82.1053 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 99.0598 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7393 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9401 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6102 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7701 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5742 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5929 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4551 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5263 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8089 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1773 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1268 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2416 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9259 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8295 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6537 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4426 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6946 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9451 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0956 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5441 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5956 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.8178 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3693 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2137 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.3728 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8213 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9448 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4959 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.6436 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 66.9588 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) 179.4778 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -104.2941 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738263 -1.092643 -0.476295 2 6 0 -1.593246 -1.541680 0.090553 3 6 0 -0.595931 -0.622405 0.633803 4 6 0 -0.871124 0.807240 0.532949 5 6 0 -2.108552 1.225956 -0.116112 6 6 0 -3.004709 0.326347 -0.586640 7 1 0 0.851092 -2.148023 1.080165 8 1 0 -3.489586 -1.780153 -0.865262 9 1 0 -1.383710 -2.606973 0.178420 10 6 0 0.611898 -1.092189 1.083738 11 6 0 0.073683 1.732949 0.891819 12 1 0 -2.286765 2.298896 -0.196941 13 1 0 -3.936100 0.634993 -1.055973 14 1 0 0.894230 1.530035 1.570347 15 16 0 1.981126 -0.202661 -0.605011 16 8 0 1.480684 1.160105 -0.525168 17 8 0 3.242975 -0.717549 -0.179039 18 1 0 -0.016933 2.780367 0.628600 19 1 0 1.237066 -0.543169 1.780252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496918 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052143 2.705877 2.149564 3.463965 4.644815 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911968 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432845 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925666 4.220516 2.780412 2.171428 3.457356 15 S 4.804297 3.879809 2.889995 3.232675 4.359523 16 O 4.782968 4.138575 2.972017 2.602908 3.613071 17 O 6.000356 4.913340 3.925171 4.444966 5.693858 18 H 4.860723 4.631883 3.451684 2.152213 2.710288 19 H 4.604038 3.444237 2.163447 2.797112 4.233103 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179467 4.770902 0.000000 9 H 3.437634 2.453186 2.491510 0.000000 10 C 4.228741 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962548 5.303405 4.633342 2.882346 12 H 2.135008 5.590370 4.304889 5.002395 4.641319 13 H 1.087670 5.935105 2.463468 4.306828 5.314679 14 H 4.615537 3.710829 6.008942 4.923546 2.681895 15 S 5.013855 2.810913 5.699554 4.209110 2.349026 16 O 4.562640 3.730575 5.784840 4.784420 2.901069 17 O 6.347395 3.058260 6.850359 5.010381 2.942368 18 H 4.052879 5.024580 5.923621 5.576215 3.949591 19 H 4.934662 1.792946 5.556088 3.700489 1.085076 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719298 5.570524 0.000000 15 S 3.102488 4.963789 5.993213 2.985928 0.000000 16 O 2.077415 3.949462 5.468002 2.207252 1.453943 17 O 4.146818 6.298991 7.357820 3.691692 1.427875 18 H 1.083780 2.462817 4.774964 1.811197 3.796379 19 H 2.706195 4.940041 6.016136 2.111817 2.521716 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 2.489836 4.849196 0.000000 19 H 2.876709 2.809431 3.734261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718744 -1.139533 -0.451116 2 6 0 -1.565623 -1.555282 0.124628 3 6 0 -0.584630 -0.606441 0.646335 4 6 0 -0.885361 0.815453 0.513803 5 6 0 -2.130375 1.197406 -0.143376 6 6 0 -3.010543 0.271654 -0.592907 7 1 0 0.889620 -2.095634 1.125414 8 1 0 -3.457851 -1.848865 -0.823971 9 1 0 -1.337053 -2.614436 0.236092 10 6 0 0.631608 -1.044421 1.105603 11 6 0 0.042931 1.765667 0.851078 12 1 0 -2.327760 2.264920 -0.248002 13 1 0 -3.947519 0.553061 -1.068208 14 1 0 0.867290 1.592647 1.533256 15 16 0 1.983936 -0.168574 -0.603790 16 8 0 1.459272 1.186489 -0.553979 17 8 0 3.254980 -0.651211 -0.167517 18 1 0 -0.066501 2.805154 0.564601 19 1 0 1.247199 -0.468898 1.789133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113686 0.6908587 0.5919454 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 337.3165206219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Exo\Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778299118E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-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 -- -0.48166 -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 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142568 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221147 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 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543473 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852408 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801846 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 6.633189 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821416 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204522 4 C -0.142568 5 C -0.069769 6 C -0.221147 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543473 11 C -0.089125 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198154 16 O -0.638809 17 O -0.633189 18 H 0.147765 19 H 0.178584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099214 3 C 0.204522 4 C -0.142568 5 C 0.073552 6 C -0.066660 10 C -0.188196 11 C 0.206232 15 S 1.198154 16 O -0.638809 17 O -0.633189 APT charges: 1 1 C 0.118608 2 C -0.407815 3 C 0.488956 4 C -0.430172 5 C 0.039199 6 C -0.439009 7 H 0.227718 8 H 0.172897 9 H 0.183926 10 C -0.885603 11 C 0.039421 12 H 0.161255 13 H 0.201006 14 H 0.129416 15 S 1.399858 16 O -0.536315 17 O -0.835920 18 H 0.185735 19 H 0.186821 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291506 2 C -0.223889 3 C 0.488956 4 C -0.430172 5 C 0.200454 6 C -0.238003 10 C -0.471064 11 C 0.354573 15 S 1.399858 16 O -0.536315 17 O -0.835920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165206219D+02 E-N=-6.031498362077D+02 KE=-3.430472098763D+01 Exact polarizability: 159.977 -11.122 117.254 17.451 0.062 47.191 Approx polarizability: 127.268 -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 --- -351.7643 -1.4268 -0.4234 -0.1285 0.3462 0.5399 Low frequencies --- 1.3279 66.1130 96.0144 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2707205 37.4149264 41.2730228 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 -- -351.7643 66.1130 96.0144 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3679 3.0372 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7848 158.3583 218.3065 Red. masses -- 4.9990 13.1319 5.5491 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9394 6.9541 38.8457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2871 291.8203 304.0098 Red. masses -- 3.7028 10.5489 10.8851 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2955 42.1470 109.5398 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 19 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0504 419.6492 436.5627 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6207 4.4566 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.10 -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 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2740 489.4001 558.2161 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6056 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5647 712.6960 747.5098 Red. masses -- 1.4229 1.7253 1.1258 Frc consts -- 0.4197 0.5163 0.3706 IR Inten -- 21.3517 0.7165 7.5472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7910 822.3796 855.4531 Red. masses -- 1.2855 5.2307 2.8849 Frc consts -- 0.5016 2.0843 1.2439 IR Inten -- 51.6977 5.3844 28.6664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3408 897.8426 945.4782 Red. masses -- 4.4571 1.6003 1.5382 Frc consts -- 2.0957 0.7600 0.8101 IR Inten -- 84.3337 16.2993 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 0.06 -0.09 0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.01 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 0.08 -0.06 0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 -0.03 0.13 0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 -0.10 0.08 -0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.05 -0.17 -0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6367 962.5815 985.6937 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0116 1.4697 3.7765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5409 1058.0268 1106.3711 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4951 19.8780 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9201 1178.5230 1194.4454 Red. masses -- 1.3701 11.5434 1.0587 Frc consts -- 1.0992 9.4463 0.8900 IR Inten -- 11.9924 266.7675 1.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4443 1301.9202 1322.5805 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1093 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6755 1382.1718 1448.0939 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0563 IR Inten -- 7.2001 14.5431 16.7485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.6740 1651.0573 1658.7795 Red. masses -- 8.3346 9.6258 9.8553 Frc consts -- 12.1454 15.4601 15.9770 IR Inten -- 140.3661 98.5091 18.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2655 2707.7577 2709.9205 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6930 34.7708 63.6587 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5688 50.1988 71.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2228 2765.5643 2776.0005 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1358 209.5163 111.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.270232612.316023048.83055 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): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76791 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.09 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.32 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 0.856382D-44 -44.067333 -101.468783 Total V=0 0.399850D+17 16.601897 38.227281 Vib (Bot) 0.104536D-57 -57.980734 -133.505574 Vib (Bot) 1 0.312115D+01 0.494315 1.138202 Vib (Bot) 2 0.213908D+01 0.330228 0.760377 Vib (Bot) 3 0.190108D+01 0.279000 0.642420 Vib (Bot) 4 0.127728D+01 0.106285 0.244729 Vib (Bot) 5 0.906724D+00 -0.042525 -0.097917 Vib (Bot) 6 0.819704D+00 -0.086343 -0.198812 Vib (Bot) 7 0.654660D+00 -0.183984 -0.423639 Vib (Bot) 8 0.624142D+00 -0.204716 -0.471377 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397063D+00 -0.401140 -0.923659 Vib (Bot) 12 0.383085D+00 -0.416704 -0.959497 Vib (Bot) 13 0.338972D+00 -0.469837 -1.081839 Vib (Bot) 14 0.278911D+00 -0.554535 -1.276864 Vib (V=0) 0.488085D+03 2.688496 6.190490 Vib (V=0) 1 0.366095D+01 0.563593 1.297722 Vib (V=0) 2 0.269674D+01 0.430839 0.992045 Vib (V=0) 3 0.246573D+01 0.391945 0.902488 Vib (V=0) 4 0.187165D+01 0.272225 0.626822 Vib (V=0) 5 0.153545D+01 0.186235 0.428821 Vib (V=0) 6 0.146016D+01 0.164401 0.378548 Vib (V=0) 7 0.132376D+01 0.121809 0.280476 Vib (V=0) 8 0.129972D+01 0.113850 0.262150 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 0.129696 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 0.956946D+06 5.980888 13.771503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001247 0.000001823 -0.000000563 2 6 0.000001639 0.000000299 0.000001058 3 6 -0.000003201 0.000002752 -0.000003008 4 6 -0.000009043 -0.000008842 -0.000000013 5 6 0.000002845 0.000000867 0.000002710 6 6 -0.000000675 -0.000002687 -0.000000649 7 1 0.000000310 0.000001066 -0.000000857 8 1 0.000000043 0.000000005 -0.000000004 9 1 -0.000000002 0.000000043 -0.000000100 10 6 0.000006108 0.000003317 -0.000001067 11 6 0.000017455 0.000000721 -0.000013790 12 1 -0.000000094 -0.000000065 0.000000039 13 1 0.000000079 0.000000006 0.000000004 14 1 -0.000001391 -0.000000237 0.000003255 15 16 -0.000001925 -0.000011545 0.000003990 16 8 -0.000007313 0.000011751 0.000006839 17 8 -0.000000612 -0.000000124 0.000000581 18 1 -0.000002562 0.000001638 0.000002679 19 1 -0.000000414 -0.000000787 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017455 RMS 0.000004569 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 0.000023394 RMS 0.000004839 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 --- -0.04919 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 --- 0.96929 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.74601 0.32284 0.27505 -0.21020 0.16787 D28 A28 R7 R6 R9 1 -0.16630 -0.15394 0.12897 -0.11370 0.11289 Angle between quadratic step and forces= 97.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92575 -0.00001 0.00000 0.00028 0.00028 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A25 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.72892 0.00001 0.00000 0.00011 0.00011 1.72903 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12826 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02977 0.00000 0.00000 -0.00006 -0.00006 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D12 0.13136 0.00000 0.00000 -0.00006 -0.00006 0.13130 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 -3.02251 0.00000 0.00000 0.00003 0.00003 -3.02249 D15 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D16 -0.00422 0.00000 0.00000 0.00006 0.00006 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77210 0.00000 0.00000 -0.00015 -0.00015 -2.77225 D19 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D20 0.49642 0.00000 0.00000 -0.00019 -0.00019 0.49622 D21 0.02958 0.00000 0.00000 -0.00004 -0.00004 0.02953 D22 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D23 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D24 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D25 -0.39437 0.00000 0.00000 0.00009 0.00009 -0.39428 D26 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D27 2.90369 0.00000 0.00000 0.00011 0.00011 2.90380 D28 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D29 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10160 0.00000 0.00000 0.00009 0.00009 -0.10151 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98862 0.00000 0.00000 0.00016 0.00016 -0.98845 D36 1.16865 0.00000 0.00000 0.00015 0.00015 1.16881 D37 3.13248 0.00000 0.00000 0.00013 0.00013 3.13261 D38 -1.82028 0.00000 0.00000 -0.00014 -0.00014 -1.82042 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy= 1.690076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9921 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0099 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1094 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1053 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,11,18) 99.0598 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7393 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5929 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1773 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1268 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8295 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6537 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4426 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6946 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9451 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0956 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5441 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5956 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8178 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3693 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2137 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8213 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6436 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9588 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) 179.4778 -DE/DX = 0.0 ! ! 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