Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9152. 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 27-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 -1.02167 1.00619 0. C -1.11105 -0.36138 0.0751 C -0.15049 -1.13752 0.8873 C 0.53807 -0.38171 1.96703 C 0.13576 1.04041 2.11224 C -0.37255 1.73676 1.03963 H 0.78902 -3.03527 1.18634 H -1.54129 1.56092 -0.7817 H -1.69148 -0.92608 -0.65567 C 0.08638 -2.43303 0.62966 C 1.47873 -0.90909 2.76362 H 0.45549 1.55316 3.02095 H -0.4219 2.82073 1.04091 H 1.9706 -0.35584 3.55065 S -2.52083 -0.3456 2.02317 O -1.65405 0.50138 2.82101 O -2.9319 -1.69982 2.15286 H 1.82207 -1.93125 2.68634 H -0.41389 -2.98383 -0.15334 Add virtual bond connecting atoms O16 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3725 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4269 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4781 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.485 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3407 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3761 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.9991 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4509 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4212 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9944 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0061 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.5999 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7266 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9183 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2383 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6593 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.0735 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2547 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6136 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.8047 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5747 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5591 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8724 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 91.0892 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2982 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 94.7083 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.3806 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.4802 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.4487 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.4249 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.6579 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.3469 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 112.9935 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4199 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.5242 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.0559 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 132.7551 calculate D2E/DX2 analytically ! ! A29 A(5,16,15) 119.8212 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.5299 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 173.6305 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 163.8271 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.9875 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.9193 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.8397 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.8996 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.9792 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 22.062 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.6925 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.3295 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9161 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.8901 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.1522 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.3857 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.572 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.0799 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -1.4306 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.4225 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 179.912 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -25.7152 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 166.9928 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 70.4021 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 153.3604 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.9315 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) -110.5222 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5915 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 0.2962 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.4116 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -178.7007 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 25.9189 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -163.3483 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.3575 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.3754 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -68.1398 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) 102.5931 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,15) -57.9429 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,15) 62.8413 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,15) -175.0644 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,5) 109.3109 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.021672 1.006192 0.000000 2 6 0 -1.111048 -0.361383 0.075097 3 6 0 -0.150486 -1.137521 0.887296 4 6 0 0.538068 -0.381708 1.967029 5 6 0 0.135759 1.040406 2.112243 6 6 0 -0.372545 1.736762 1.039635 7 1 0 0.789021 -3.035268 1.186344 8 1 0 -1.541286 1.560922 -0.781703 9 1 0 -1.691482 -0.926076 -0.655672 10 6 0 0.086379 -2.433027 0.629660 11 6 0 1.478727 -0.909090 2.763621 12 1 0 0.455485 1.553157 3.020954 13 1 0 -0.421902 2.820733 1.040909 14 1 0 1.970604 -0.355843 3.550654 15 16 0 -2.520830 -0.345603 2.023170 16 8 0 -1.654051 0.501385 2.821010 17 8 0 -2.931904 -1.699823 2.152861 18 1 0 1.822073 -1.931254 2.686342 19 1 0 -0.413889 -2.983833 -0.153336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372548 0.000000 3 C 2.478259 1.478086 0.000000 4 C 2.868494 2.509861 1.487004 0.000000 5 C 2.408814 2.769386 2.515113 1.485041 0.000000 6 C 1.426863 2.424444 2.886870 2.485395 1.376144 7 H 4.584694 3.463350 2.138585 2.777377 4.230266 8 H 1.090314 2.148131 3.464315 3.956394 3.385017 9 H 2.147606 1.090782 2.190920 3.485081 3.855802 10 C 3.667762 2.456233 1.341945 2.490078 3.776933 11 C 4.190215 3.772940 2.495418 1.340720 2.455278 12 H 3.406953 3.846760 3.487040 2.204831 1.091282 13 H 2.176184 3.396112 3.970522 3.469131 2.151350 14 H 4.839008 4.645009 3.493353 2.135579 2.717572 15 S 2.857979 2.404730 2.745155 3.059626 2.997736 16 O 2.934762 2.929037 2.947197 2.512871 1.999078 17 O 3.950482 3.069860 3.107109 3.716539 4.113521 18 H 4.892025 4.229219 2.785240 2.137095 3.464680 19 H 4.038962 2.723134 2.135689 3.489015 4.650748 6 7 8 9 10 6 C 0.000000 7 H 4.913555 0.000000 8 H 2.171209 5.516203 0.000000 9 H 3.421164 3.740937 2.494714 0.000000 10 C 4.214953 1.079952 4.537936 2.661535 0.000000 11 C 3.660583 2.735714 5.271694 4.662840 2.968974 12 H 2.155220 4.952846 4.295039 4.926829 4.663067 13 H 1.085096 5.981658 2.482351 4.304509 5.294287 14 H 4.021761 3.763697 5.897176 5.606177 4.049346 15 S 3.149399 4.346227 3.530107 2.863732 3.618943 16 O 2.518275 4.598765 3.756977 3.758505 4.054859 17 O 4.427155 4.069748 4.601949 3.166258 3.459445 18 H 4.580648 2.129797 5.961108 4.952222 2.737581 19 H 4.869179 1.801217 4.724475 2.473651 1.080157 11 12 13 14 15 11 C 0.000000 12 H 2.678788 0.000000 13 H 4.526777 2.509409 0.000000 14 H 1.080484 2.494083 4.702503 0.000000 15 S 4.106366 3.668694 3.923777 4.744080 0.000000 16 O 3.436135 2.365659 3.172748 3.795437 1.450946 17 O 4.522383 4.775968 5.288854 5.272067 1.421166 18 H 1.081054 3.757745 5.506746 1.803058 4.670642 19 H 4.049098 5.605017 5.926152 5.129491 4.017044 16 17 18 19 16 O 0.000000 17 O 2.631472 0.000000 18 H 4.244915 4.789411 0.000000 19 H 4.746734 3.647962 3.764468 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 -0.129022 -1.313588 1.578451 2 6 0 -0.218398 0.053987 1.503354 3 6 0 0.742165 0.830125 0.691154 4 6 0 1.430718 0.074312 -0.388578 5 6 0 1.028409 -1.347802 -0.533792 6 6 0 0.520105 -2.044158 0.538816 7 1 0 1.681671 2.727872 0.392106 8 1 0 -0.648636 -1.868317 2.360154 9 1 0 -0.798832 0.618680 2.234123 10 6 0 0.979029 2.125631 0.948791 11 6 0 2.371377 0.601694 -1.185171 12 1 0 1.348135 -1.860553 -1.442503 13 1 0 0.470749 -3.128129 0.537541 14 1 0 2.863255 0.048447 -1.972203 15 16 0 -1.628180 0.038207 -0.444719 16 8 0 -0.761400 -0.808781 -1.242559 17 8 0 -2.039254 1.392427 -0.574410 18 1 0 2.714723 1.623858 -1.107891 19 1 0 0.478761 2.676438 1.731787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930304 1.0836873 0.9262738 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 348.6650063638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.822299696398E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.81D-05 Max=9.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.11D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.34D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.38D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-09 Max=4.34D-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 -- -1.17247 -1.10826 -1.07906 -1.01395 -0.99027 Alpha occ. eigenvalues -- -0.90031 -0.84477 -0.77024 -0.74383 -0.71712 Alpha occ. eigenvalues -- -0.63209 -0.60620 -0.59838 -0.58310 -0.54467 Alpha occ. eigenvalues -- -0.53888 -0.52581 -0.52168 -0.50939 -0.48974 Alpha occ. eigenvalues -- -0.47356 -0.45273 -0.44185 -0.43360 -0.42681 Alpha occ. eigenvalues -- -0.40161 -0.37245 -0.34760 -0.31074 Alpha virt. eigenvalues -- -0.03022 -0.01371 0.02226 0.02997 0.04396 Alpha virt. eigenvalues -- 0.08696 0.10544 0.13672 0.13900 0.15288 Alpha virt. eigenvalues -- 0.16631 0.17857 0.19107 0.19722 0.20824 Alpha virt. eigenvalues -- 0.21261 0.21367 0.21607 0.22014 0.22414 Alpha virt. eigenvalues -- 0.22737 0.22821 0.23831 0.28577 0.29524 Alpha virt. eigenvalues -- 0.30002 0.30800 0.33649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.309330 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.002354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.928097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.309913 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 0.840705 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861948 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834667 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.351588 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330367 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854772 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 0.836795 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842739 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.837363 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.604929 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.602890 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840044 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 0.839596 Mulliken charges: 1 1 C -0.028167 2 C -0.309330 3 C 0.056264 4 C -0.002354 5 C 0.071903 6 C -0.309913 7 H 0.159295 8 H 0.138052 9 H 0.165333 10 C -0.351588 11 C -0.330367 12 H 0.145228 13 H 0.163205 14 H 0.157261 15 S 1.162637 16 O -0.604929 17 O -0.602890 18 H 0.159956 19 H 0.160404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109885 2 C -0.143997 3 C 0.056264 4 C -0.002354 5 C 0.217131 6 C -0.146708 10 C -0.031889 11 C -0.013150 15 S 1.162637 16 O -0.604929 17 O -0.602890 APT charges: 1 1 C -0.028167 2 C -0.309330 3 C 0.056264 4 C -0.002354 5 C 0.071903 6 C -0.309913 7 H 0.159295 8 H 0.138052 9 H 0.165333 10 C -0.351588 11 C -0.330367 12 H 0.145228 13 H 0.163205 14 H 0.157261 15 S 1.162637 16 O -0.604929 17 O -0.602890 18 H 0.159956 19 H 0.160404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.109885 2 C -0.143997 3 C 0.056264 4 C -0.002354 5 C 0.217131 6 C -0.146708 10 C -0.031889 11 C -0.013150 15 S 1.162637 16 O -0.604929 17 O -0.602890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5205 Y= -0.8991 Z= 1.4533 Tot= 1.7864 N-N= 3.486650063638D+02 E-N=-6.256660816487D+02 KE=-3.454514577375D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.267 -17.595 121.829 -23.024 5.086 71.344 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 -0.000005770 0.000005799 0.000029247 2 6 0.003007614 -0.000018079 -0.004194396 3 6 0.000046435 -0.000013306 0.000019894 4 6 -0.000003794 0.000011570 0.000001654 5 6 0.008716555 0.002637427 -0.003465076 6 6 0.000020655 -0.000020119 -0.000016274 7 1 -0.000001158 0.000003096 -0.000002610 8 1 0.000003928 -0.000001634 -0.000000325 9 1 0.000004790 0.000003950 0.000005716 10 6 0.000015859 0.000003027 -0.000006914 11 6 -0.000014904 -0.000012843 -0.000022748 12 1 -0.000002296 -0.000003288 -0.000009469 13 1 -0.000003807 -0.000006125 0.000002698 14 1 0.000000904 -0.000003227 0.000011011 15 16 -0.003025651 0.000036329 0.004180487 16 8 -0.008726290 -0.002618033 0.003461823 17 8 -0.000038695 -0.000009350 0.000008339 18 1 0.000008355 0.000012482 0.000000076 19 1 -0.000002732 -0.000007676 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726290 RMS 0.002065623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014152635 RMS 0.002577152 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02674 0.00181 0.00763 0.01052 0.01183 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02367 0.02872 0.03625 0.04094 0.04441 Eigenvalues --- 0.04554 0.06616 0.07817 0.08025 0.08538 Eigenvalues --- 0.08596 0.10176 0.10463 0.10682 0.10804 Eigenvalues --- 0.10930 0.13742 0.14523 0.14872 0.15687 Eigenvalues --- 0.17930 0.19118 0.26018 0.26379 0.26848 Eigenvalues --- 0.26902 0.27266 0.27933 0.27996 0.28055 Eigenvalues --- 0.30252 0.36912 0.37429 0.39224 0.45764 Eigenvalues --- 0.50311 0.57477 0.60844 0.72385 0.75610 Eigenvalues --- 0.77217 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.76677 -0.21718 0.21208 -0.19847 0.18313 D21 D10 D32 D24 R18 1 0.17740 -0.17713 -0.16270 0.14398 -0.14357 RFO step: Lambda0=4.691099848D-03 Lambda=-1.50532010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04901679 RMS(Int)= 0.00397482 Iteration 2 RMS(Cart)= 0.00538266 RMS(Int)= 0.00070336 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00070333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59374 -0.00011 0.00000 0.02946 0.02950 2.62324 R2 2.69638 0.00068 0.00000 -0.03622 -0.03617 2.66021 R3 2.06039 0.00000 0.00000 0.00051 0.00051 2.06090 R4 2.79318 0.00041 0.00000 0.00233 0.00229 2.79547 R5 2.06128 -0.00001 0.00000 -0.00115 -0.00115 2.06013 R6 2.81003 0.00094 0.00000 -0.00008 -0.00013 2.80990 R7 2.53591 0.00001 0.00000 -0.00128 -0.00128 2.53463 R8 2.80632 0.00052 0.00000 0.00779 0.00780 2.81412 R9 2.53359 -0.00001 0.00000 -0.00185 -0.00185 2.53174 R10 2.60054 0.00081 0.00000 0.03561 0.03561 2.63614 R11 2.06222 -0.00001 0.00000 0.00047 0.00047 2.06269 R12 3.77771 0.01397 0.00000 -0.23002 -0.23002 3.54769 R13 2.05053 -0.00001 0.00000 -0.00171 -0.00171 2.04882 R14 2.04081 0.00000 0.00000 -0.00088 -0.00088 2.03993 R15 2.04120 0.00001 0.00000 -0.00035 -0.00035 2.04085 R16 2.04182 0.00001 0.00000 0.00026 0.00026 2.04208 R17 2.04290 -0.00001 0.00000 0.00116 0.00116 2.04406 R18 2.74189 -0.00049 0.00000 0.04175 0.04175 2.78364 R19 2.68561 0.00002 0.00000 0.01040 0.01040 2.69601 A1 2.09430 0.00024 0.00000 -0.00561 -0.00712 2.08717 A2 2.11196 -0.00002 0.00000 -0.01035 -0.00963 2.10233 A3 2.06996 -0.00011 0.00000 0.01493 0.01566 2.08562 A4 2.10708 -0.00068 0.00000 -0.02213 -0.02539 2.08168 A5 2.11042 0.00044 0.00000 -0.00781 -0.00903 2.10139 A6 2.02874 0.00037 0.00000 0.00126 -0.00013 2.02861 A7 2.01864 0.00047 0.00000 -0.00936 -0.01085 2.00778 A8 2.11313 -0.00025 0.00000 0.00743 0.00817 2.12130 A9 2.15120 -0.00024 0.00000 0.00203 0.00277 2.15397 A10 2.01784 0.00079 0.00000 -0.00920 -0.01064 2.00720 A11 2.16080 -0.00045 0.00000 0.00704 0.00775 2.16855 A12 2.10443 -0.00035 0.00000 0.00221 0.00293 2.10735 A13 2.10415 -0.00196 0.00000 -0.02519 -0.02824 2.07592 A14 2.03981 0.00097 0.00000 0.00844 0.00724 2.04705 A15 1.58981 0.00308 0.00000 0.05958 0.06027 1.65007 A16 2.11705 0.00059 0.00000 -0.00399 -0.00480 2.11225 A17 1.65297 0.00362 0.00000 0.03052 0.03137 1.68435 A18 1.66471 -0.00504 0.00000 0.00216 0.00181 1.66651 A19 2.06787 0.00131 0.00000 -0.01156 -0.01313 2.05473 A20 2.08477 -0.00028 0.00000 0.01960 0.02029 2.10506 A21 2.11926 -0.00083 0.00000 -0.01015 -0.00939 2.10987 A22 2.15824 0.00000 0.00000 0.00066 0.00066 2.15890 A23 2.15281 0.00001 0.00000 -0.00113 -0.00113 2.15168 A24 1.97211 0.00000 0.00000 0.00047 0.00047 1.97258 A25 2.15408 0.00000 0.00000 0.00197 0.00197 2.15606 A26 2.15590 0.00001 0.00000 -0.00241 -0.00241 2.15349 A27 1.97320 -0.00001 0.00000 0.00044 0.00044 1.97364 A28 2.31701 0.00004 0.00000 -0.03903 -0.03903 2.27798 A29 2.09127 0.01415 0.00000 0.01811 0.01811 2.10938 D1 -0.41067 0.00105 0.00000 -0.10627 -0.10582 -0.51649 D2 3.03042 0.00047 0.00000 0.00696 0.00666 3.03709 D3 2.85932 -0.00002 0.00000 -0.09787 -0.09743 2.76189 D4 0.01723 -0.00060 0.00000 0.01536 0.01505 0.03229 D5 -0.01604 -0.00071 0.00000 -0.01430 -0.01423 -0.03027 D6 -2.99917 -0.00201 0.00000 0.00142 0.00167 -2.99750 D7 3.00021 0.00034 0.00000 -0.02430 -0.02437 2.97584 D8 0.01709 -0.00096 0.00000 -0.00859 -0.00847 0.00862 D9 0.38505 -0.00116 0.00000 0.11767 0.11723 0.50229 D10 -2.73480 -0.00024 0.00000 0.11245 0.11217 -2.62263 D11 -3.04262 -0.00058 0.00000 0.00824 0.00809 -3.03453 D12 0.12071 0.00034 0.00000 0.00303 0.00302 0.12373 D13 0.03299 0.00099 0.00000 -0.01729 -0.01726 0.01573 D14 -3.09189 0.00199 0.00000 -0.02087 -0.02068 -3.11257 D15 -3.13087 0.00005 0.00000 -0.01188 -0.01202 3.14030 D16 0.02744 0.00105 0.00000 -0.01545 -0.01544 0.01200 D17 3.12553 -0.00049 0.00000 0.00582 0.00574 3.13127 D18 -0.02497 -0.00049 0.00000 0.00466 0.00459 -0.02038 D19 0.00737 0.00049 0.00000 0.00033 0.00041 0.00778 D20 3.14006 0.00049 0.00000 -0.00082 -0.00075 3.13931 D21 -0.44882 -0.00019 0.00000 -0.09743 -0.09672 -0.54554 D22 2.91457 0.00169 0.00000 0.00514 0.00560 2.92017 D23 1.22875 0.00570 0.00000 -0.02847 -0.02879 1.19996 D24 2.67664 -0.00116 0.00000 -0.09392 -0.09338 2.58327 D25 -0.24315 0.00072 0.00000 0.00865 0.00894 -0.23421 D26 -1.92898 0.00473 0.00000 -0.02496 -0.02544 -1.95442 D27 -3.13446 -0.00051 0.00000 0.00088 0.00081 -3.13366 D28 0.00517 -0.00051 0.00000 0.00181 0.00173 0.00690 D29 0.02464 0.00053 0.00000 -0.00276 -0.00269 0.02195 D30 -3.11892 0.00053 0.00000 -0.00183 -0.00176 -3.12067 D31 0.45237 0.00015 0.00000 0.11699 0.11643 0.56880 D32 -2.85096 0.00154 0.00000 0.10376 0.10330 -2.74766 D33 -2.92094 -0.00178 0.00000 0.01125 0.01155 -2.90939 D34 0.05891 -0.00040 0.00000 -0.00198 -0.00158 0.05733 D35 -1.18926 -0.00537 0.00000 0.03229 0.03251 -1.15676 D36 1.79059 -0.00398 0.00000 0.01906 0.01938 1.80996 D37 -1.01129 0.00115 0.00000 0.05762 0.05750 -0.95380 D38 1.09679 -0.00023 0.00000 0.04084 0.04109 1.13788 D39 -3.05545 0.00017 0.00000 0.04209 0.04197 -3.01348 D40 1.90783 0.00006 0.00000 -0.09098 -0.09098 1.81685 Item Value Threshold Converged? Maximum Force 0.014153 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.151048 0.001800 NO RMS Displacement 0.050732 0.001200 NO Predicted change in Energy= 1.921203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009692 1.003245 0.004592 2 6 0 -1.168801 -0.369997 0.130583 3 6 0 -0.169388 -1.146708 0.896229 4 6 0 0.512808 -0.395825 1.983320 5 6 0 0.069434 1.016341 2.147100 6 6 0 -0.359010 1.723956 1.023844 7 1 0 0.828265 -3.023068 1.130246 8 1 0 -1.493199 1.543277 -0.810243 9 1 0 -1.754265 -0.926973 -0.601184 10 6 0 0.100141 -2.427062 0.601189 11 6 0 1.469822 -0.908581 2.768247 12 1 0 0.381035 1.536618 3.054654 13 1 0 -0.341971 2.807911 1.009002 14 1 0 1.953135 -0.354247 3.559996 15 16 0 -2.519150 -0.328886 2.002931 16 8 0 -1.639781 0.563336 2.777843 17 8 0 -2.853537 -1.701602 2.200958 18 1 0 1.837308 -1.921573 2.674386 19 1 0 -0.398134 -2.971034 -0.187580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388159 0.000000 3 C 2.474555 1.479297 0.000000 4 C 2.861952 2.502221 1.486938 0.000000 5 C 2.398963 2.742535 2.510078 1.489167 0.000000 6 C 1.407724 2.416261 2.879749 2.484781 1.394987 7 H 4.566878 3.467907 2.137943 2.780225 4.233985 8 H 1.090583 2.156620 3.449716 3.948187 3.386054 9 H 2.155712 1.090171 2.191429 3.478707 3.828239 10 C 3.654403 2.462356 1.341268 2.491285 3.774626 11 C 4.176225 3.769572 2.499634 1.339741 2.460129 12 H 3.394331 3.819341 3.487406 2.213472 1.091530 13 H 2.170602 3.399172 3.959990 3.455991 2.162001 14 H 4.823072 4.637629 3.496963 2.135925 2.724539 15 S 2.836617 2.308857 2.723050 3.032760 2.920820 16 O 2.877751 2.846211 2.937138 2.486946 1.877357 17 O 3.942079 2.982945 3.035602 3.617278 3.991726 18 H 4.877271 4.232613 2.790894 2.135364 3.469113 19 H 4.025646 2.731400 2.134276 3.489172 4.644191 6 7 8 9 10 6 C 0.000000 7 H 4.894403 0.000000 8 H 2.164002 5.477791 0.000000 9 H 3.408061 3.749789 2.492789 0.000000 10 C 4.197667 1.079486 4.504938 2.671102 0.000000 11 C 3.649359 2.750581 5.253256 4.663491 2.979590 12 H 2.169551 4.969315 4.295373 4.898361 4.670027 13 H 1.084191 5.948484 2.496854 4.305420 5.269413 14 H 4.012108 3.780426 5.880205 5.602521 4.060134 15 S 3.136715 4.384675 3.531504 2.779240 3.637019 16 O 2.462504 4.654902 3.722383 3.694855 4.087497 17 O 4.398035 4.055658 4.631101 3.108127 3.436534 18 H 4.564865 2.148447 5.936338 4.961652 2.751621 19 H 4.848919 1.800952 4.686778 2.487638 1.079972 11 12 13 14 15 11 C 0.000000 12 H 2.691930 0.000000 13 H 4.493312 2.514680 0.000000 14 H 1.080622 2.510427 4.666297 0.000000 15 S 4.102883 3.605176 3.945568 4.735654 0.000000 16 O 3.440387 2.260000 3.138667 3.789824 1.473037 17 O 4.431945 4.655891 5.297588 5.173630 1.426667 18 H 1.081669 3.771528 5.467247 1.803949 4.686814 19 H 4.059543 5.606970 5.901794 5.140074 4.034599 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 4.275000 4.719804 0.000000 19 H 4.777781 3.653160 3.780135 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 -0.221533 -1.276893 1.588532 2 6 0 -0.277256 0.102908 1.447012 3 6 0 0.780949 0.794535 0.678786 4 6 0 1.410545 -0.017028 -0.396368 5 6 0 0.863969 -1.393983 -0.547586 6 6 0 0.378556 -2.055275 0.580712 7 1 0 1.916773 2.588698 0.430418 8 1 0 -0.747875 -1.770386 2.406334 9 1 0 -0.823120 0.709985 2.169482 10 6 0 1.143709 2.054447 0.961678 11 6 0 2.406895 0.414337 -1.181300 12 1 0 1.140319 -1.946016 -1.447769 13 1 0 0.314701 -3.137259 0.607204 14 1 0 2.851380 -0.183162 -1.964352 15 16 0 -1.617840 0.141770 -0.432388 16 8 0 -0.803665 -0.821963 -1.192766 17 8 0 -1.848043 1.533302 -0.646923 18 1 0 2.848387 1.398129 -1.096169 19 1 0 0.683545 2.642695 1.741776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975589 1.1081784 0.9406704 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 350.0059247600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 0.007801 0.003134 0.037227 Ang= 4.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.940023973749E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0003 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 0.000940151 0.005220728 0.001402294 2 6 -0.002382067 -0.003950003 0.001929720 3 6 0.000761607 -0.000514554 -0.000099945 4 6 0.000880857 -0.000748737 0.000407426 5 6 -0.001806746 -0.003028702 0.004153591 6 6 -0.003175639 0.001537385 -0.004873181 7 1 -0.000055307 -0.000022591 0.000048511 8 1 0.000365443 -0.000009093 -0.000144881 9 1 0.000096121 -0.000091235 -0.000370002 10 6 0.000007823 0.000142900 0.000118418 11 6 -0.000139725 0.000023275 -0.000164974 12 1 0.000557025 0.000328348 0.000171317 13 1 0.000318733 0.000045613 -0.000292044 14 1 0.000002394 0.000001876 -0.000012069 15 16 -0.001280793 -0.001832324 -0.004653085 16 8 0.005039874 0.003580736 0.002371161 17 8 -0.000107329 -0.000683934 -0.000012532 18 1 -0.000034964 -0.000015279 0.000025782 19 1 0.000012543 0.000015592 -0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005220728 RMS 0.001851310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007233630 RMS 0.001396456 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05226 0.00189 0.00848 0.01071 0.01265 Eigenvalues --- 0.01690 0.01827 0.01933 0.01984 0.02088 Eigenvalues --- 0.02365 0.02869 0.03630 0.04216 0.04441 Eigenvalues --- 0.04582 0.06609 0.07816 0.08047 0.08537 Eigenvalues --- 0.08595 0.10158 0.10434 0.10681 0.10800 Eigenvalues --- 0.10907 0.13711 0.14520 0.14871 0.15670 Eigenvalues --- 0.17926 0.19089 0.26017 0.26379 0.26848 Eigenvalues --- 0.26902 0.27263 0.27932 0.27990 0.28053 Eigenvalues --- 0.30131 0.36876 0.37396 0.39220 0.45755 Eigenvalues --- 0.50312 0.57417 0.60786 0.72383 0.75610 Eigenvalues --- 0.77216 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.76006 0.21111 -0.20290 0.18138 -0.18135 R18 D10 D21 D32 R2 1 0.17738 0.17048 -0.15751 0.15658 -0.14041 RFO step: Lambda0=8.537490500D-04 Lambda=-5.04226019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01749260 RMS(Int)= 0.00027192 Iteration 2 RMS(Cart)= 0.00037484 RMS(Int)= 0.00007059 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 0.00446 0.00000 -0.00320 -0.00319 2.62005 R2 2.66021 -0.00226 0.00000 0.00602 0.00602 2.66623 R3 2.06090 -0.00006 0.00000 -0.00035 -0.00035 2.06055 R4 2.79547 0.00077 0.00000 0.00013 0.00014 2.79560 R5 2.06013 0.00024 0.00000 0.00054 0.00054 2.06066 R6 2.80990 -0.00012 0.00000 0.00017 0.00017 2.81007 R7 2.53463 -0.00017 0.00000 0.00022 0.00022 2.53485 R8 2.81412 0.00072 0.00000 -0.00297 -0.00299 2.81113 R9 2.53174 -0.00022 0.00000 0.00046 0.00046 2.53221 R10 2.63614 0.00437 0.00000 -0.00562 -0.00563 2.63051 R11 2.06269 0.00046 0.00000 0.00055 0.00055 2.06324 R12 3.54769 -0.00435 0.00000 0.09355 0.09355 3.64124 R13 2.04882 0.00005 0.00000 0.00048 0.00048 2.04930 R14 2.03993 0.00000 0.00000 0.00027 0.00027 2.04020 R15 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R16 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R17 2.04406 0.00000 0.00000 -0.00028 -0.00028 2.04378 R18 2.78364 0.00481 0.00000 -0.00502 -0.00502 2.77861 R19 2.69601 0.00068 0.00000 -0.00107 -0.00107 2.69494 A1 2.08717 0.00001 0.00000 0.00283 0.00267 2.08984 A2 2.10233 0.00004 0.00000 0.00103 0.00109 2.10342 A3 2.08562 -0.00005 0.00000 -0.00273 -0.00267 2.08295 A4 2.08168 0.00016 0.00000 0.00727 0.00703 2.08871 A5 2.10139 -0.00019 0.00000 0.00144 0.00140 2.10279 A6 2.02861 -0.00011 0.00000 0.00056 0.00052 2.02912 A7 2.00778 0.00001 0.00000 0.00454 0.00438 2.01216 A8 2.12130 0.00011 0.00000 -0.00309 -0.00301 2.11829 A9 2.15397 -0.00012 0.00000 -0.00145 -0.00137 2.15260 A10 2.00720 -0.00023 0.00000 0.00338 0.00319 2.01039 A11 2.16855 0.00003 0.00000 -0.00267 -0.00258 2.16598 A12 2.10735 0.00020 0.00000 -0.00072 -0.00062 2.10673 A13 2.07592 0.00088 0.00000 0.01194 0.01160 2.08752 A14 2.04705 -0.00063 0.00000 -0.00186 -0.00194 2.04511 A15 1.65007 -0.00065 0.00000 -0.02031 -0.02021 1.62986 A16 2.11225 -0.00008 0.00000 -0.00071 -0.00077 2.11148 A17 1.68435 -0.00198 0.00000 -0.01134 -0.01122 1.67313 A18 1.66651 0.00213 0.00000 0.00298 0.00293 1.66945 A19 2.05473 -0.00089 0.00000 0.00472 0.00450 2.05923 A20 2.10506 0.00019 0.00000 -0.00422 -0.00417 2.10089 A21 2.10987 0.00066 0.00000 0.00199 0.00204 2.11191 A22 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15876 A23 2.15168 -0.00001 0.00000 0.00031 0.00031 2.15198 A24 1.97258 0.00000 0.00000 -0.00018 -0.00018 1.97240 A25 2.15606 0.00000 0.00000 -0.00055 -0.00055 2.15551 A26 2.15349 0.00000 0.00000 0.00063 0.00063 2.15412 A27 1.97364 0.00001 0.00000 -0.00008 -0.00009 1.97355 A28 2.27798 0.00015 0.00000 0.00427 0.00427 2.28225 A29 2.10938 -0.00723 0.00000 -0.01650 -0.01650 2.09288 D1 -0.51649 -0.00028 0.00000 0.02942 0.02945 -0.48704 D2 3.03709 0.00013 0.00000 0.00385 0.00385 3.04094 D3 2.76189 -0.00026 0.00000 0.02009 0.02010 2.78199 D4 0.03229 0.00015 0.00000 -0.00548 -0.00550 0.02678 D5 -0.03027 0.00025 0.00000 0.00787 0.00785 -0.02243 D6 -2.99750 0.00038 0.00000 -0.00823 -0.00822 -3.00572 D7 2.97584 0.00023 0.00000 0.01741 0.01738 2.99323 D8 0.00862 0.00036 0.00000 0.00131 0.00131 0.00993 D9 0.50229 0.00052 0.00000 -0.03037 -0.03040 0.47189 D10 -2.62263 0.00008 0.00000 -0.02995 -0.02997 -2.65260 D11 -3.03453 0.00011 0.00000 -0.00572 -0.00573 -3.04026 D12 0.12373 -0.00034 0.00000 -0.00530 -0.00529 0.11844 D13 0.01573 -0.00054 0.00000 -0.00264 -0.00263 0.01310 D14 -3.11257 -0.00089 0.00000 -0.00167 -0.00165 -3.11422 D15 3.14030 -0.00008 0.00000 -0.00308 -0.00308 3.13721 D16 0.01200 -0.00044 0.00000 -0.00212 -0.00211 0.00988 D17 3.13127 0.00031 0.00000 -0.00011 -0.00011 3.13116 D18 -0.02038 0.00026 0.00000 -0.00055 -0.00055 -0.02093 D19 0.00778 -0.00018 0.00000 0.00029 0.00030 0.00808 D20 3.13931 -0.00023 0.00000 -0.00015 -0.00014 3.13917 D21 -0.54554 0.00010 0.00000 0.03746 0.03755 -0.50799 D22 2.92017 -0.00043 0.00000 0.00704 0.00706 2.92723 D23 1.19996 -0.00240 0.00000 0.01479 0.01473 1.21469 D24 2.58327 0.00044 0.00000 0.03652 0.03660 2.61987 D25 -0.23421 -0.00009 0.00000 0.00609 0.00610 -0.22810 D26 -1.95442 -0.00206 0.00000 0.01384 0.01378 -1.94064 D27 -3.13366 0.00018 0.00000 -0.00023 -0.00023 -3.13389 D28 0.00690 0.00015 0.00000 -0.00160 -0.00161 0.00530 D29 0.02195 -0.00019 0.00000 0.00076 0.00076 0.02271 D30 -3.12067 -0.00022 0.00000 -0.00061 -0.00061 -3.12128 D31 0.56880 -0.00008 0.00000 -0.04102 -0.04110 0.52770 D32 -2.74766 -0.00025 0.00000 -0.02552 -0.02558 -2.77324 D33 -2.90939 0.00037 0.00000 -0.00951 -0.00952 -2.91891 D34 0.05733 0.00020 0.00000 0.00598 0.00600 0.06334 D35 -1.15676 0.00164 0.00000 -0.01331 -0.01328 -1.17004 D36 1.80996 0.00146 0.00000 0.00219 0.00224 1.81220 D37 -0.95380 -0.00097 0.00000 -0.03128 -0.03131 -0.98510 D38 1.13788 -0.00050 0.00000 -0.02450 -0.02446 1.11342 D39 -3.01348 -0.00053 0.00000 -0.02674 -0.02675 -3.04023 D40 1.81685 -0.00022 0.00000 0.03116 0.03116 1.84801 Item Value Threshold Converged? Maximum Force 0.007234 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.064945 0.001800 NO RMS Displacement 0.017487 0.001200 NO Predicted change in Energy= 1.799393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019090 1.004857 0.006547 2 6 0 -1.156092 -0.370274 0.118573 3 6 0 -0.162695 -1.144446 0.894689 4 6 0 0.521992 -0.392253 1.979426 5 6 0 0.094007 1.023869 2.135442 6 6 0 -0.367721 1.728787 1.027481 7 1 0 0.823580 -3.025094 1.143459 8 1 0 -1.511557 1.546341 -0.801684 9 1 0 -1.737660 -0.929779 -0.614794 10 6 0 0.100349 -2.428250 0.608379 11 6 0 1.472099 -0.910916 2.769266 12 1 0 0.415402 1.545256 3.039285 13 1 0 -0.364385 2.813145 1.014202 14 1 0 1.958605 -0.357257 3.559515 15 16 0 -2.524877 -0.327099 2.005300 16 8 0 -1.648418 0.543200 2.803054 17 8 0 -2.878919 -1.698236 2.173842 18 1 0 1.829250 -1.928058 2.682347 19 1 0 -0.398847 -2.974667 -0.178216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386472 0.000000 3 C 2.478248 1.479370 0.000000 4 C 2.866898 2.505838 1.487026 0.000000 5 C 2.402403 2.752116 2.511365 1.487587 0.000000 6 C 1.410909 2.419442 2.883598 2.489297 1.392005 7 H 4.574768 3.466635 2.138097 2.778785 4.232069 8 H 1.090397 2.155607 3.455061 3.953232 3.387849 9 H 2.155279 1.090457 2.192062 3.482089 3.838691 10 C 3.660815 2.460451 1.341386 2.490549 3.774796 11 C 4.184355 3.771718 2.498225 1.339986 2.458508 12 H 3.398132 3.830066 3.488264 2.211019 1.091820 13 H 2.171155 3.400457 3.964529 3.462932 2.160743 14 H 4.831729 4.641292 3.495838 2.135829 2.722540 15 S 2.834876 2.331346 2.735218 3.047676 2.949679 16 O 2.903384 2.878065 2.949133 2.502822 1.926861 17 O 3.932282 2.992615 3.052997 3.648231 4.031081 18 H 4.886198 4.232244 2.788837 2.135817 3.467570 19 H 4.031805 2.728437 2.134620 3.488872 4.645881 6 7 8 9 10 6 C 0.000000 7 H 4.902248 0.000000 8 H 2.165062 5.489487 0.000000 9 H 3.412005 3.747232 2.493436 0.000000 10 C 4.204247 1.079628 4.514852 2.668304 0.000000 11 C 3.658795 2.744736 5.262319 4.664202 2.975472 12 H 2.166638 4.964762 4.297234 4.910578 4.668759 13 H 1.084444 5.959278 2.493640 4.306855 5.277584 14 H 4.021762 3.773985 5.889463 5.604910 4.056024 15 S 3.136259 4.385671 3.523600 2.801398 3.641158 16 O 2.489671 4.647338 3.744217 3.722811 4.087089 17 O 4.400539 4.065801 4.609850 3.109580 3.443782 18 H 4.575781 2.140803 5.947345 4.958886 2.746021 19 H 4.855631 1.801027 4.697483 2.482858 1.080047 11 12 13 14 15 11 C 0.000000 12 H 2.687434 0.000000 13 H 4.507943 2.513279 0.000000 14 H 1.080610 2.504331 4.682559 0.000000 15 S 4.110998 3.635943 3.938418 4.745325 0.000000 16 O 3.442851 2.306355 3.162496 3.793900 1.470378 17 O 4.461588 4.703380 5.293411 5.207682 1.426102 18 H 1.081522 3.766999 5.483953 1.803766 4.688271 19 H 4.055510 5.607586 5.909468 5.136054 4.036999 16 17 18 19 16 O 0.000000 17 O 2.633263 0.000000 18 H 4.268004 4.741124 0.000000 19 H 4.777530 3.648590 3.773941 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 -0.216920 -1.276264 1.589148 2 6 0 -0.267043 0.103052 1.457697 3 6 0 0.778038 0.803004 0.678975 4 6 0 1.421850 -0.005321 -0.390307 5 6 0 0.907378 -1.394037 -0.530669 6 6 0 0.394967 -2.053426 0.583027 7 1 0 1.881469 2.614907 0.412688 8 1 0 -0.747754 -1.774779 2.400729 9 1 0 -0.817560 0.707799 2.179021 10 6 0 1.118742 2.071752 0.950114 11 6 0 2.407870 0.442150 -1.179671 12 1 0 1.201783 -1.946884 -1.424961 13 1 0 0.330514 -3.135596 0.610826 14 1 0 2.864268 -0.151623 -1.958679 15 16 0 -1.622895 0.119198 -0.438767 16 8 0 -0.797029 -0.814978 -1.218044 17 8 0 -1.889491 1.507273 -0.628344 18 1 0 2.827215 1.436159 -1.103608 19 1 0 0.649252 2.659039 1.725468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960757 1.0988612 0.9348859 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 349.4393943708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000307 0.000394 -0.006242 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952852971062E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0003 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 -0.000118333 -0.000610987 -0.000290514 2 6 0.000485231 0.000549812 -0.000457122 3 6 -0.000134068 0.000066885 0.000107637 4 6 -0.000351254 0.000174315 -0.000077724 5 6 0.000944220 0.000505308 -0.000776755 6 6 0.000366223 -0.000249073 0.000793134 7 1 0.000006520 0.000001654 -0.000008278 8 1 -0.000084199 0.000034316 0.000041861 9 1 -0.000036373 -0.000004960 0.000053640 10 6 -0.000028472 -0.000036114 0.000014572 11 6 0.000003541 -0.000012031 0.000067067 12 1 -0.000218853 -0.000086405 -0.000019769 13 1 -0.000112120 0.000003307 0.000081066 14 1 0.000000222 -0.000000317 0.000007563 15 16 0.000204236 0.000014847 0.000653569 16 8 -0.000817628 -0.000402834 -0.000281123 17 8 -0.000112141 0.000057336 0.000094742 18 1 0.000008404 -0.000000672 -0.000006452 19 1 -0.000005155 -0.000004386 0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944220 RMS 0.000310289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584072 RMS 0.000264525 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06521 0.00183 0.00942 0.01077 0.01312 Eigenvalues --- 0.01689 0.01825 0.01931 0.01987 0.02121 Eigenvalues --- 0.02400 0.02884 0.03665 0.04206 0.04441 Eigenvalues --- 0.04581 0.06637 0.07833 0.08066 0.08538 Eigenvalues --- 0.08596 0.10176 0.10447 0.10683 0.10803 Eigenvalues --- 0.10916 0.13728 0.14554 0.14872 0.15685 Eigenvalues --- 0.17929 0.19182 0.26020 0.26385 0.26848 Eigenvalues --- 0.26902 0.27268 0.27933 0.27996 0.28058 Eigenvalues --- 0.30545 0.36903 0.37412 0.39227 0.45760 Eigenvalues --- 0.50314 0.57449 0.60826 0.72365 0.75609 Eigenvalues --- 0.77215 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.75538 0.20670 -0.19816 0.18719 0.18226 D3 D10 D21 D32 R2 1 -0.17573 0.16846 -0.16339 0.15589 -0.14378 RFO step: Lambda0=3.009801180D-05 Lambda=-1.71478182D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422934 RMS(Int)= 0.00001637 Iteration 2 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62005 -0.00056 0.00000 0.00143 0.00143 2.62148 R2 2.66623 0.00031 0.00000 -0.00171 -0.00171 2.66452 R3 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R4 2.79560 -0.00004 0.00000 0.00010 0.00010 2.79570 R5 2.06066 -0.00001 0.00000 -0.00004 -0.00004 2.06062 R6 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R7 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R8 2.81113 -0.00024 0.00000 0.00024 0.00024 2.81137 R9 2.53221 0.00005 0.00000 -0.00002 -0.00002 2.53219 R10 2.63051 -0.00061 0.00000 0.00166 0.00166 2.63217 R11 2.06324 -0.00012 0.00000 -0.00016 -0.00016 2.06308 R12 3.64124 0.00090 0.00000 -0.01751 -0.01751 3.62373 R13 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R14 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R15 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R16 2.04206 0.00001 0.00000 0.00003 0.00003 2.04209 R17 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R18 2.77861 -0.00050 0.00000 0.00209 0.00209 2.78071 R19 2.69494 -0.00002 0.00000 0.00038 0.00038 2.69532 A1 2.08984 -0.00011 0.00000 -0.00054 -0.00054 2.08930 A2 2.10342 0.00007 0.00000 -0.00030 -0.00030 2.10312 A3 2.08295 0.00004 0.00000 0.00063 0.00063 2.08358 A4 2.08871 0.00002 0.00000 -0.00086 -0.00087 2.08784 A5 2.10279 0.00003 0.00000 -0.00065 -0.00065 2.10214 A6 2.02912 0.00001 0.00000 -0.00013 -0.00013 2.02899 A7 2.01216 0.00002 0.00000 -0.00071 -0.00072 2.01144 A8 2.11829 -0.00003 0.00000 0.00057 0.00058 2.11887 A9 2.15260 0.00000 0.00000 0.00016 0.00016 2.15276 A10 2.01039 0.00002 0.00000 -0.00038 -0.00039 2.01000 A11 2.16598 0.00001 0.00000 0.00036 0.00036 2.16634 A12 2.10673 -0.00003 0.00000 0.00004 0.00005 2.10678 A13 2.08752 -0.00008 0.00000 -0.00100 -0.00100 2.08652 A14 2.04511 0.00017 0.00000 0.00061 0.00062 2.04573 A15 1.62986 -0.00007 0.00000 0.00279 0.00279 1.63265 A16 2.11148 -0.00008 0.00000 -0.00020 -0.00020 2.11128 A17 1.67313 0.00044 0.00000 -0.00002 -0.00002 1.67311 A18 1.66945 -0.00043 0.00000 -0.00076 -0.00076 1.66868 A19 2.05923 0.00023 0.00000 -0.00055 -0.00055 2.05868 A20 2.10089 -0.00007 0.00000 0.00092 0.00092 2.10181 A21 2.11191 -0.00015 0.00000 -0.00072 -0.00072 2.11119 A22 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A23 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A26 2.15412 0.00000 0.00000 -0.00012 -0.00012 2.15400 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28225 -0.00003 0.00000 -0.00114 -0.00114 2.28111 A29 2.09288 0.00158 0.00000 0.00284 0.00284 2.09573 D1 -0.48704 0.00012 0.00000 -0.00485 -0.00485 -0.49189 D2 3.04094 -0.00005 0.00000 0.00004 0.00004 3.04097 D3 2.78199 0.00015 0.00000 -0.00303 -0.00303 2.77896 D4 0.02678 -0.00001 0.00000 0.00186 0.00186 0.02864 D5 -0.02243 0.00003 0.00000 -0.00001 -0.00001 -0.02243 D6 -3.00572 -0.00001 0.00000 0.00251 0.00251 -3.00321 D7 2.99323 0.00000 0.00000 -0.00187 -0.00187 2.99135 D8 0.00993 -0.00004 0.00000 0.00064 0.00064 0.01057 D9 0.47189 -0.00018 0.00000 0.00517 0.00517 0.47706 D10 -2.65260 -0.00010 0.00000 0.00409 0.00409 -2.64850 D11 -3.04026 -0.00002 0.00000 0.00038 0.00038 -3.03989 D12 0.11844 0.00007 0.00000 -0.00070 -0.00070 0.11774 D13 0.01310 0.00013 0.00000 -0.00097 -0.00097 0.01213 D14 -3.11422 0.00019 0.00000 -0.00252 -0.00252 -3.11674 D15 3.13721 0.00004 0.00000 0.00013 0.00013 3.13735 D16 0.00988 0.00010 0.00000 -0.00141 -0.00141 0.00848 D17 3.13116 -0.00006 0.00000 0.00071 0.00071 3.13186 D18 -0.02093 -0.00005 0.00000 0.00090 0.00090 -0.02004 D19 0.00808 0.00004 0.00000 -0.00046 -0.00046 0.00763 D20 3.13917 0.00004 0.00000 -0.00027 -0.00027 3.13891 D21 -0.50799 0.00007 0.00000 -0.00357 -0.00357 -0.51156 D22 2.92723 0.00003 0.00000 -0.00142 -0.00142 2.92581 D23 1.21469 0.00053 0.00000 -0.00211 -0.00211 1.21258 D24 2.61987 0.00001 0.00000 -0.00208 -0.00208 2.61779 D25 -0.22810 -0.00003 0.00000 0.00007 0.00007 -0.22803 D26 -1.94064 0.00047 0.00000 -0.00062 -0.00062 -1.94126 D27 -3.13389 -0.00003 0.00000 0.00045 0.00045 -3.13344 D28 0.00530 -0.00002 0.00000 0.00072 0.00072 0.00601 D29 0.02271 0.00004 0.00000 -0.00117 -0.00117 0.02154 D30 -3.12128 0.00004 0.00000 -0.00090 -0.00090 -3.12218 D31 0.52770 -0.00011 0.00000 0.00422 0.00422 0.53192 D32 -2.77324 -0.00006 0.00000 0.00184 0.00184 -2.77140 D33 -2.91891 -0.00003 0.00000 0.00212 0.00212 -2.91679 D34 0.06334 0.00002 0.00000 -0.00026 -0.00026 0.06308 D35 -1.17004 -0.00028 0.00000 0.00116 0.00116 -1.16888 D36 1.81220 -0.00023 0.00000 -0.00122 -0.00122 1.81099 D37 -0.98510 0.00034 0.00000 0.01000 0.01000 -0.97511 D38 1.11342 0.00031 0.00000 0.00941 0.00941 1.12283 D39 -3.04023 0.00022 0.00000 0.00907 0.00907 -3.03117 D40 1.84801 0.00032 0.00000 -0.00286 -0.00286 1.84515 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.022089 0.001800 NO RMS Displacement 0.004231 0.001200 NO Predicted change in Energy= 6.482107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017732 1.005856 0.005562 2 6 0 -1.158005 -0.369535 0.119702 3 6 0 -0.163519 -1.144299 0.893930 4 6 0 0.520507 -0.392645 1.979412 5 6 0 0.091237 1.023143 2.136145 6 6 0 -0.366826 1.728954 1.026131 7 1 0 0.823717 -3.024684 1.140883 8 1 0 -1.509154 1.547022 -0.803546 9 1 0 -1.739645 -0.928378 -0.614078 10 6 0 0.100095 -2.427726 0.606512 11 6 0 1.469612 -0.911499 2.770313 12 1 0 0.410441 1.544371 3.040754 13 1 0 -0.362280 2.813302 1.013658 14 1 0 1.955219 -0.358102 3.561317 15 16 0 -2.520238 -0.330952 2.004603 16 8 0 -1.645284 0.548091 2.796443 17 8 0 -2.871165 -1.701518 2.185531 18 1 0 1.826947 -1.928618 2.683364 19 1 0 -0.398908 -2.973656 -0.180524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387229 0.000000 3 C 2.478314 1.479423 0.000000 4 C 2.866718 2.505286 1.486992 0.000000 5 C 2.401977 2.750673 2.511136 1.487714 0.000000 6 C 1.410004 2.418932 2.883469 2.489435 1.392882 7 H 4.574400 3.466965 2.138099 2.778974 4.232254 8 H 1.090419 2.156127 3.454760 3.953061 3.387844 9 H 2.155544 1.090433 2.192005 3.481593 3.837224 10 C 3.660623 2.460884 1.341375 2.490614 3.774699 11 C 4.184134 3.771450 2.498424 1.339975 2.458644 12 H 3.397362 3.828264 3.488155 2.211468 1.091736 13 H 2.170884 3.400410 3.964397 3.462671 2.161093 14 H 4.831378 4.640798 3.496013 2.135887 2.722753 15 S 2.835620 2.325944 2.729332 3.041475 2.944602 16 O 2.896962 2.871310 2.946076 2.498635 1.917596 17 O 3.939207 2.996121 3.051241 3.641301 4.025176 18 H 4.886098 4.232380 2.789118 2.135778 3.467713 19 H 4.031636 2.729068 2.134575 3.488878 4.645601 6 7 8 9 10 6 C 0.000000 7 H 4.901799 0.000000 8 H 2.164655 5.488496 0.000000 9 H 3.411207 3.747694 2.493317 0.000000 10 C 4.203818 1.079602 4.514041 2.668806 0.000000 11 C 3.658780 2.745500 5.262114 4.664088 2.975996 12 H 2.167238 4.965538 4.296918 4.908682 4.668983 13 H 1.084429 5.958595 2.494197 4.306603 5.277114 14 H 4.021799 3.774845 5.889263 5.604566 4.056563 15 S 3.136528 4.379981 3.526298 2.797094 3.635556 16 O 2.482519 4.647748 3.738492 3.717596 4.086274 17 O 4.402734 4.061306 4.619812 3.117033 3.442247 18 H 4.575685 2.141747 5.947116 4.959252 2.746715 19 H 4.855059 1.800981 4.696524 2.483688 1.080033 11 12 13 14 15 11 C 0.000000 12 H 2.688174 0.000000 13 H 4.507306 2.513246 0.000000 14 H 1.080625 2.505340 4.681792 0.000000 15 S 4.103931 3.630334 3.940188 4.738545 0.000000 16 O 3.440009 2.297448 3.155250 3.790757 1.471486 17 O 4.450667 4.694266 5.296356 5.195338 1.426302 18 H 1.081563 3.767740 5.483287 1.803822 4.680947 19 H 4.056020 5.607517 5.909002 5.136576 4.032209 16 17 18 19 16 O 0.000000 17 O 2.633769 0.000000 18 H 4.266528 4.729869 0.000000 19 H 4.776871 3.650837 3.774704 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 -0.215485 -1.284604 1.584964 2 6 0 -0.269284 0.095693 1.457335 3 6 0 0.776200 0.799792 0.682803 4 6 0 1.418867 -0.003196 -0.391132 5 6 0 0.903395 -1.391022 -0.537835 6 6 0 0.395501 -2.056418 0.575454 7 1 0 1.879920 2.612801 0.425377 8 1 0 -0.744582 -1.786476 2.395640 9 1 0 -0.819578 0.696542 2.182042 10 6 0 1.117305 2.067051 0.960274 11 6 0 2.403253 0.448159 -1.180306 12 1 0 1.195160 -1.939660 -1.435475 13 1 0 0.332555 -3.138787 0.597850 14 1 0 2.858395 -0.141837 -1.962931 15 16 0 -1.619619 0.123827 -0.436291 16 8 0 -0.796129 -0.815358 -1.214152 17 8 0 -1.883547 1.511755 -0.632083 18 1 0 2.822579 1.441905 -1.100230 19 1 0 0.648354 2.650389 1.738908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950202 1.1018025 0.9366610 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 349.5534037048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001834 0.000003 0.000117 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953572304178E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0003 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 -0.000003988 0.000051849 0.000007261 2 6 -0.000001726 -0.000092172 0.000035117 3 6 0.000025814 -0.000008365 -0.000003468 4 6 -0.000014723 0.000017380 -0.000018356 5 6 0.000000303 0.000010780 0.000038632 6 6 0.000007980 -0.000010041 -0.000044959 7 1 -0.000001136 -0.000000689 0.000000427 8 1 -0.000006010 0.000002477 0.000004013 9 1 -0.000001861 0.000002158 -0.000001973 10 6 -0.000004764 -0.000004224 0.000006086 11 6 -0.000001466 -0.000002305 0.000001823 12 1 -0.000007819 -0.000004952 -0.000004578 13 1 -0.000009501 0.000003526 0.000004346 14 1 0.000000416 0.000000359 0.000000597 15 16 -0.000107264 0.000042709 -0.000016508 16 8 0.000076735 -0.000013899 0.000035914 17 8 0.000047631 0.000006443 -0.000044308 18 1 0.000000013 -0.000001127 0.000000154 19 1 0.000001365 0.000000095 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107264 RMS 0.000027634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123187 RMS 0.000030785 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06738 0.00163 0.00997 0.01084 0.01339 Eigenvalues --- 0.01683 0.01816 0.01928 0.01986 0.02132 Eigenvalues --- 0.02395 0.02889 0.03950 0.04269 0.04451 Eigenvalues --- 0.04578 0.06658 0.07838 0.08090 0.08538 Eigenvalues --- 0.08595 0.10191 0.10446 0.10684 0.10804 Eigenvalues --- 0.10914 0.13732 0.14581 0.14873 0.15699 Eigenvalues --- 0.17928 0.19462 0.26022 0.26387 0.26848 Eigenvalues --- 0.26903 0.27271 0.27933 0.28002 0.28063 Eigenvalues --- 0.30946 0.36928 0.37414 0.39245 0.45771 Eigenvalues --- 0.50313 0.57455 0.60953 0.72351 0.75609 Eigenvalues --- 0.77214 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.76015 0.20196 -0.19413 0.18890 0.18120 D21 D3 D10 D32 R2 1 -0.16639 -0.16626 0.16252 0.14720 -0.14134 RFO step: Lambda0=5.825294160D-08 Lambda=-8.64095773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150603 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00008 0.00000 -0.00004 -0.00004 2.62145 R2 2.66452 0.00001 0.00000 0.00011 0.00011 2.66463 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79570 -0.00002 0.00000 -0.00003 -0.00003 2.79567 R5 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R6 2.81001 -0.00003 0.00000 -0.00004 -0.00004 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R8 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R9 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R10 2.63217 0.00001 0.00000 -0.00010 -0.00010 2.63207 R11 2.06308 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R12 3.62373 -0.00003 0.00000 0.00060 0.00060 3.62433 R13 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 R16 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R18 2.78071 0.00004 0.00000 -0.00005 -0.00005 2.78066 R19 2.69532 -0.00002 0.00000 0.00000 0.00000 2.69532 A1 2.08930 0.00001 0.00000 0.00003 0.00003 2.08933 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A3 2.08358 -0.00001 0.00000 -0.00007 -0.00007 2.08351 A4 2.08784 0.00000 0.00000 0.00017 0.00017 2.08801 A5 2.10214 0.00000 0.00000 0.00002 0.00002 2.10216 A6 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A7 2.01144 -0.00003 0.00000 -0.00003 -0.00003 2.01141 A8 2.11887 0.00002 0.00000 0.00002 0.00002 2.11888 A9 2.15276 0.00001 0.00000 0.00002 0.00002 2.15278 A10 2.01000 0.00004 0.00000 0.00009 0.00009 2.01009 A11 2.16634 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A12 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10672 A13 2.08652 0.00000 0.00000 -0.00013 -0.00013 2.08638 A14 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A15 1.63265 0.00003 0.00000 -0.00012 -0.00012 1.63253 A16 2.11128 0.00004 0.00000 0.00018 0.00018 2.11146 A17 1.67311 -0.00006 0.00000 0.00030 0.00030 1.67341 A18 1.66868 0.00002 0.00000 -0.00047 -0.00047 1.66821 A19 2.05868 -0.00003 0.00000 -0.00001 -0.00001 2.05868 A20 2.10181 0.00002 0.00000 -0.00007 -0.00007 2.10174 A21 2.11119 0.00001 0.00000 0.00001 0.00001 2.11120 A22 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00002 0.00000 0.00006 0.00006 2.28117 A29 2.09573 -0.00010 0.00000 0.00029 0.00029 2.09601 D1 -0.49189 0.00000 0.00000 0.00042 0.00042 -0.49148 D2 3.04097 0.00000 0.00000 -0.00017 -0.00017 3.04081 D3 2.77896 0.00000 0.00000 0.00062 0.00062 2.77958 D4 0.02864 0.00000 0.00000 0.00003 0.00003 0.02868 D5 -0.02243 -0.00002 0.00000 0.00007 0.00007 -0.02237 D6 -3.00321 -0.00001 0.00000 0.00052 0.00052 -3.00269 D7 2.99135 -0.00001 0.00000 -0.00013 -0.00013 2.99122 D8 0.01057 0.00000 0.00000 0.00033 0.00033 0.01090 D9 0.47706 0.00001 0.00000 -0.00113 -0.00113 0.47593 D10 -2.64850 -0.00001 0.00000 -0.00139 -0.00139 -2.64989 D11 -3.03989 0.00001 0.00000 -0.00057 -0.00057 -3.04046 D12 0.11774 -0.00001 0.00000 -0.00083 -0.00083 0.11691 D13 0.01213 -0.00002 0.00000 0.00129 0.00129 0.01342 D14 -3.11674 -0.00003 0.00000 0.00135 0.00135 -3.11539 D15 3.13735 0.00000 0.00000 0.00155 0.00155 3.13890 D16 0.00848 -0.00001 0.00000 0.00161 0.00161 0.01009 D17 3.13186 0.00001 0.00000 0.00021 0.00021 3.13208 D18 -0.02004 0.00001 0.00000 0.00016 0.00016 -0.01988 D19 0.00763 -0.00001 0.00000 -0.00006 -0.00006 0.00756 D20 3.13891 -0.00001 0.00000 -0.00012 -0.00012 3.13879 D21 -0.51156 0.00000 0.00000 -0.00084 -0.00084 -0.51240 D22 2.92581 -0.00002 0.00000 -0.00118 -0.00118 2.92463 D23 1.21258 -0.00005 0.00000 -0.00058 -0.00058 1.21200 D24 2.61779 0.00001 0.00000 -0.00090 -0.00090 2.61688 D25 -0.22803 -0.00001 0.00000 -0.00124 -0.00124 -0.22927 D26 -1.94126 -0.00004 0.00000 -0.00064 -0.00064 -1.94191 D27 -3.13344 0.00000 0.00000 0.00004 0.00004 -3.13341 D28 0.00601 0.00000 0.00000 0.00008 0.00008 0.00609 D29 0.02154 0.00000 0.00000 0.00010 0.00010 0.02164 D30 -3.12218 -0.00001 0.00000 0.00014 0.00014 -3.12204 D31 0.53192 0.00000 0.00000 0.00010 0.00010 0.53202 D32 -2.77140 -0.00001 0.00000 -0.00036 -0.00036 -2.77176 D33 -2.91679 0.00001 0.00000 0.00042 0.00042 -2.91637 D34 0.06308 -0.00001 0.00000 -0.00004 -0.00004 0.06304 D35 -1.16888 0.00000 0.00000 0.00009 0.00009 -1.16879 D36 1.81099 -0.00001 0.00000 -0.00037 -0.00037 1.81062 D37 -0.97511 -0.00010 0.00000 -0.00263 -0.00263 -0.97773 D38 1.12283 -0.00010 0.00000 -0.00274 -0.00274 1.12009 D39 -3.03117 -0.00007 0.00000 -0.00259 -0.00259 -3.03376 D40 1.84515 -0.00012 0.00000 -0.00102 -0.00102 1.84413 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008582 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-4.029218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017621 1.005773 0.005861 2 6 0 -1.157577 -0.369652 0.119739 3 6 0 -0.163407 -1.144458 0.894296 4 6 0 0.521010 -0.392516 1.979303 5 6 0 0.091243 1.023048 2.136499 6 6 0 -0.366956 1.728907 1.026638 7 1 0 0.822638 -3.025303 1.142513 8 1 0 -1.509247 1.547014 -0.803081 9 1 0 -1.739149 -0.928505 -0.614100 10 6 0 0.099396 -2.428245 0.607741 11 6 0 1.470987 -0.910957 2.769440 12 1 0 0.409909 1.543999 3.041427 13 1 0 -0.363131 2.813268 1.014530 14 1 0 1.956885 -0.357401 3.560149 15 16 0 -2.521466 -0.329654 2.003916 16 8 0 -1.645208 0.546853 2.797078 17 8 0 -2.872124 -1.700790 2.180990 18 1 0 1.828830 -1.927858 2.682076 19 1 0 -0.399993 -2.974395 -0.178903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387210 0.000000 3 C 2.478405 1.479404 0.000000 4 C 2.866544 2.505226 1.486971 0.000000 5 C 2.401978 2.750725 2.511174 1.487694 0.000000 6 C 1.410062 2.418987 2.883604 2.489275 1.392830 7 H 4.574724 3.466958 2.138100 2.778986 4.232267 8 H 1.090424 2.156125 3.454909 3.952896 3.387808 9 H 2.155547 1.090441 2.191999 3.481572 3.837276 10 C 3.660938 2.460880 1.341376 2.490610 3.774731 11 C 4.183826 3.771376 2.498385 1.339982 2.458594 12 H 3.397380 3.828229 3.488074 2.211457 1.091711 13 H 2.170901 3.400409 3.964586 3.462593 2.161056 14 H 4.831035 4.640738 3.495979 2.135894 2.722690 15 S 2.834985 2.326353 2.730495 3.043225 2.945102 16 O 2.897476 2.871569 2.945648 2.498734 1.917912 17 O 3.936477 2.993385 3.049957 3.642199 4.025271 18 H 4.885756 4.232282 2.789065 2.135780 3.467666 19 H 4.032040 2.729067 2.134573 3.488868 4.645638 6 7 8 9 10 6 C 0.000000 7 H 4.902150 0.000000 8 H 2.164668 5.488998 0.000000 9 H 3.411271 3.747666 2.493343 0.000000 10 C 4.204150 1.079601 4.514514 2.668775 0.000000 11 C 3.658453 2.745488 5.261779 4.664078 2.975966 12 H 2.167275 4.965354 4.296907 4.908625 4.668830 13 H 1.084436 5.959139 2.494131 4.306591 5.277582 14 H 4.021392 3.774809 5.888858 5.604568 4.056523 15 S 3.136026 4.380818 3.525010 2.797258 3.636249 16 O 2.483070 4.646304 3.738977 3.717746 4.085101 17 O 4.401274 4.060053 4.616312 3.113292 3.440092 18 H 4.575356 2.141743 5.946748 4.959230 2.746671 19 H 4.855458 1.800988 4.697146 2.483627 1.080036 11 12 13 14 15 11 C 0.000000 12 H 2.688247 0.000000 13 H 4.507056 2.513353 0.000000 14 H 1.080621 2.505500 4.681431 0.000000 15 S 4.106534 3.630422 3.938941 4.741125 0.000000 16 O 3.440443 2.297284 3.155604 3.791441 1.471461 17 O 4.453394 4.694757 5.294563 5.198663 1.426300 18 H 1.081560 3.767793 5.483036 1.803814 4.683934 19 H 4.055992 5.607348 5.909542 5.136540 4.032369 16 17 18 19 16 O 0.000000 17 O 2.633778 0.000000 18 H 4.266891 4.733035 0.000000 19 H 4.775585 3.647272 3.774665 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 -0.217222 -1.281986 1.586004 2 6 0 -0.270232 0.098151 1.456535 3 6 0 0.775961 0.800911 0.681779 4 6 0 1.419983 -0.004127 -0.389778 5 6 0 0.903860 -1.391796 -0.535462 6 6 0 0.394446 -2.055463 0.578100 7 1 0 1.879247 2.613792 0.421602 8 1 0 -0.747537 -1.782593 2.396671 9 1 0 -0.821110 0.700211 2.179805 10 6 0 1.116283 2.068899 0.956874 11 6 0 2.406183 0.445365 -1.177762 12 1 0 1.195962 -1.941527 -1.432292 13 1 0 0.330499 -3.137755 0.601660 14 1 0 2.862321 -0.146072 -1.958713 15 16 0 -1.620226 0.122501 -0.437888 16 8 0 -0.794637 -0.815597 -1.214789 17 8 0 -1.883329 1.510795 -0.632175 18 1 0 2.826150 1.438885 -1.098276 19 1 0 0.646249 2.653740 1.733729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956525 1.1015695 0.9363289 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 349.5549131078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 0.000398 0.000047 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953544475783E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0003 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 0.000005845 0.000019133 0.000003555 2 6 0.000002703 0.000002508 -0.000012385 3 6 -0.000005511 0.000009547 0.000001890 4 6 -0.000005842 -0.000004243 0.000007731 5 6 0.000031603 -0.000006192 -0.000003831 6 6 -0.000022406 -0.000001399 -0.000008850 7 1 0.000000087 -0.000000149 0.000000066 8 1 0.000000255 0.000000982 -0.000000554 9 1 0.000001129 -0.000001436 -0.000000940 10 6 -0.000001182 -0.000000772 0.000000005 11 6 -0.000001585 -0.000000805 0.000001866 12 1 0.000003486 0.000005665 -0.000003274 13 1 0.000001551 0.000000253 -0.000002948 14 1 -0.000000256 -0.000000227 0.000000177 15 16 0.000028460 -0.000026351 -0.000031853 16 8 -0.000014441 0.000011157 0.000029988 17 8 -0.000022962 -0.000007447 0.000018752 18 1 -0.000000104 -0.000000023 0.000000282 19 1 -0.000000830 -0.000000200 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031853 RMS 0.000011253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054036 RMS 0.000010948 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.06410 -0.00162 0.00936 0.01080 0.01325 Eigenvalues --- 0.01676 0.01808 0.01925 0.01986 0.02134 Eigenvalues --- 0.02439 0.02887 0.04071 0.04412 0.04566 Eigenvalues --- 0.04874 0.06661 0.07840 0.08253 0.08539 Eigenvalues --- 0.08595 0.10202 0.10446 0.10684 0.10805 Eigenvalues --- 0.10915 0.13737 0.14599 0.14874 0.15708 Eigenvalues --- 0.17929 0.19856 0.26025 0.26390 0.26848 Eigenvalues --- 0.26903 0.27272 0.27933 0.28009 0.28067 Eigenvalues --- 0.31193 0.36946 0.37415 0.39263 0.45778 Eigenvalues --- 0.50309 0.57465 0.61054 0.72327 0.75608 Eigenvalues --- 0.77212 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.76678 0.20023 -0.19201 0.18752 0.17807 D21 D3 D10 D32 R2 1 -0.16456 -0.16267 0.16238 0.14402 -0.13976 RFO step: Lambda0=5.172353726D-09 Lambda=-1.61656251D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15169057 RMS(Int)= 0.00954070 Iteration 2 RMS(Cart)= 0.01754578 RMS(Int)= 0.00117065 Iteration 3 RMS(Cart)= 0.00016881 RMS(Int)= 0.00116712 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62145 0.00000 0.00000 0.00252 0.00327 2.62472 R2 2.66463 -0.00002 0.00000 -0.00631 -0.00506 2.65957 R3 2.06060 0.00000 0.00000 0.00030 0.00030 2.06090 R4 2.79567 0.00001 0.00000 0.00160 0.00120 2.79687 R5 2.06063 0.00000 0.00000 0.00037 0.00037 2.06100 R6 2.80997 0.00001 0.00000 0.00159 0.00035 2.81031 R7 2.53483 0.00000 0.00000 0.00099 0.00099 2.53582 R8 2.81133 -0.00001 0.00000 0.00087 0.00022 2.81156 R9 2.53220 0.00000 0.00000 -0.00169 -0.00169 2.53051 R10 2.63207 0.00002 0.00000 0.00455 0.00499 2.63706 R11 2.06303 0.00000 0.00000 -0.00012 -0.00012 2.06291 R12 3.62433 0.00002 0.00000 -0.02932 -0.02932 3.59501 R13 2.04929 0.00000 0.00000 -0.00014 -0.00014 2.04915 R14 2.04015 0.00000 0.00000 0.00026 0.00026 2.04041 R15 2.04097 0.00000 0.00000 0.00062 0.00062 2.04159 R16 2.04208 0.00000 0.00000 -0.00024 -0.00024 2.04184 R17 2.04385 0.00000 0.00000 -0.00059 -0.00059 2.04327 R18 2.78066 0.00002 0.00000 0.00510 0.00510 2.78576 R19 2.69532 0.00002 0.00000 -0.00090 -0.00090 2.69442 A1 2.08933 -0.00001 0.00000 0.00093 -0.00007 2.08926 A2 2.10314 0.00000 0.00000 -0.00265 -0.00216 2.10098 A3 2.08351 0.00000 0.00000 0.00187 0.00242 2.08593 A4 2.08801 0.00000 0.00000 0.01536 0.01252 2.10053 A5 2.10216 0.00000 0.00000 -0.00449 -0.00329 2.09888 A6 2.02900 0.00000 0.00000 -0.00334 -0.00197 2.02703 A7 2.01141 0.00001 0.00000 0.00318 -0.00215 2.00926 A8 2.11888 -0.00001 0.00000 0.00165 0.00416 2.12304 A9 2.15278 0.00000 0.00000 -0.00445 -0.00194 2.15083 A10 2.01009 -0.00001 0.00000 -0.00574 -0.01139 1.99870 A11 2.16630 0.00001 0.00000 0.00394 0.00637 2.17266 A12 2.10672 0.00001 0.00000 0.00134 0.00378 2.11051 A13 2.08638 0.00000 0.00000 -0.02069 -0.02343 2.06296 A14 2.04577 0.00001 0.00000 0.01336 0.01439 2.06016 A15 1.63253 -0.00002 0.00000 0.01163 0.01203 1.64456 A16 2.11146 -0.00001 0.00000 -0.00264 -0.00157 2.10989 A17 1.67341 0.00002 0.00000 0.03919 0.03950 1.71292 A18 1.66821 0.00000 0.00000 -0.01810 -0.01828 1.64993 A19 2.05868 0.00001 0.00000 0.00050 -0.00082 2.05786 A20 2.10174 -0.00001 0.00000 0.00028 0.00096 2.10270 A21 2.11120 0.00000 0.00000 0.00031 0.00095 2.11215 A22 2.15883 0.00000 0.00000 0.00004 0.00004 2.15887 A23 2.15193 0.00000 0.00000 0.00042 0.00042 2.15235 A24 1.97239 0.00000 0.00000 -0.00049 -0.00049 1.97189 A25 2.15562 0.00000 0.00000 -0.00013 -0.00013 2.15549 A26 2.15400 0.00000 0.00000 0.00066 0.00066 2.15466 A27 1.97357 0.00000 0.00000 -0.00053 -0.00053 1.97304 A28 2.28117 -0.00001 0.00000 0.00769 0.00769 2.28886 A29 2.09601 0.00000 0.00000 0.00025 0.00025 2.09626 D1 -0.49148 0.00000 0.00000 0.02088 0.02160 -0.46988 D2 3.04081 0.00000 0.00000 -0.00042 0.00005 3.04086 D3 2.77958 0.00001 0.00000 0.01937 0.01973 2.79931 D4 0.02868 0.00000 0.00000 -0.00193 -0.00181 0.02687 D5 -0.02237 0.00001 0.00000 0.03696 0.03697 0.01460 D6 -3.00269 0.00000 0.00000 0.02941 0.02914 -2.97355 D7 2.99122 0.00001 0.00000 0.03812 0.03848 3.02970 D8 0.01090 0.00000 0.00000 0.03058 0.03065 0.04155 D9 0.47593 -0.00001 0.00000 -0.14962 -0.14971 0.32621 D10 -2.64989 0.00000 0.00000 -0.17570 -0.17595 -2.82585 D11 -3.04046 0.00000 0.00000 -0.12967 -0.12948 3.11325 D12 0.11691 0.00000 0.00000 -0.15574 -0.15572 -0.03881 D13 0.01342 0.00001 0.00000 0.20754 0.20722 0.22064 D14 -3.11539 0.00001 0.00000 0.24932 0.24921 -2.86618 D15 3.13890 0.00000 0.00000 0.23424 0.23399 -2.91030 D16 0.01009 0.00000 0.00000 0.27603 0.27598 0.28606 D17 3.13208 0.00000 0.00000 0.02600 0.02605 -3.12506 D18 -0.01988 0.00000 0.00000 0.02269 0.02274 0.00286 D19 0.00756 0.00000 0.00000 -0.00231 -0.00236 0.00521 D20 3.13879 0.00000 0.00000 -0.00562 -0.00566 3.13313 D21 -0.51240 0.00001 0.00000 -0.15718 -0.15666 -0.66906 D22 2.92463 0.00001 0.00000 -0.12062 -0.12042 2.80421 D23 1.21200 0.00002 0.00000 -0.10808 -0.10811 1.10389 D24 2.61688 0.00000 0.00000 -0.19739 -0.19698 2.41991 D25 -0.22927 0.00000 0.00000 -0.16083 -0.16074 -0.39001 D26 -1.94191 0.00001 0.00000 -0.14829 -0.14843 -2.09033 D27 -3.13341 0.00000 0.00000 -0.00617 -0.00647 -3.13988 D28 0.00609 0.00000 0.00000 -0.00437 -0.00468 0.00142 D29 0.02164 0.00000 0.00000 0.03786 0.03816 0.05981 D30 -3.12204 0.00000 0.00000 0.03966 0.03996 -3.08208 D31 0.53202 -0.00001 0.00000 0.02975 0.02885 0.56087 D32 -2.77176 0.00000 0.00000 0.03734 0.03673 -2.73504 D33 -2.91637 0.00000 0.00000 -0.00562 -0.00586 -2.92223 D34 0.06304 0.00000 0.00000 0.00196 0.00201 0.06505 D35 -1.16879 0.00001 0.00000 -0.00302 -0.00303 -1.17183 D36 1.81062 0.00001 0.00000 0.00457 0.00484 1.81546 D37 -0.97773 0.00003 0.00000 -0.09432 -0.09340 -1.07114 D38 1.12009 0.00003 0.00000 -0.10834 -0.10923 1.01085 D39 -3.03376 0.00002 0.00000 -0.10730 -0.10733 -3.14109 D40 1.84413 0.00005 0.00000 0.21427 0.21427 2.05840 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.457441 0.001800 NO RMS Displacement 0.163714 0.001200 NO Predicted change in Energy=-4.580739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951590 1.030965 0.013939 2 6 0 -1.086337 -0.349704 0.082887 3 6 0 -0.172268 -1.149001 0.929123 4 6 0 0.551529 -0.381011 1.976948 5 6 0 0.031351 0.994190 2.204585 6 6 0 -0.389303 1.731782 1.097181 7 1 0 0.615717 -3.089207 1.363620 8 1 0 -1.384560 1.586441 -0.818738 9 1 0 -1.605049 -0.891457 -0.708900 10 6 0 -0.029680 -2.472103 0.756595 11 6 0 1.626704 -0.828252 2.638110 12 1 0 0.282684 1.488802 3.144735 13 1 0 -0.418815 2.815358 1.125999 14 1 0 2.139714 -0.256859 3.398243 15 16 0 -2.543443 -0.377244 1.895775 16 8 0 -1.676214 0.401723 2.798148 17 8 0 -3.055838 -1.703674 2.000734 18 1 0 2.070898 -1.798964 2.466321 19 1 0 -0.560479 -3.032656 0.000808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388941 0.000000 3 C 2.489409 1.480038 0.000000 4 C 2.847182 2.504207 1.487154 0.000000 5 C 2.401345 2.748978 2.502305 1.487812 0.000000 6 C 1.407383 2.418106 2.893831 2.474480 1.395469 7 H 4.610196 3.470179 2.138716 2.777520 4.209850 8 H 1.090581 2.156507 3.465157 3.928762 3.390582 9 H 2.155275 1.090635 2.191417 3.482120 3.836908 10 C 3.697694 2.464748 1.341900 2.489926 3.757072 11 C 4.121961 3.757494 2.501963 1.339089 2.460567 12 H 3.396312 3.824819 3.474755 2.220857 1.091646 13 H 2.169006 3.398719 3.976894 3.447094 2.163943 14 H 4.761110 4.626836 3.498247 2.134906 2.726745 15 S 2.838724 2.326043 2.674415 3.096039 2.933558 16 O 2.944969 2.878409 2.856545 2.499976 1.902396 17 O 3.981641 3.064360 3.125858 3.842278 4.104968 18 H 4.812287 4.212985 2.795930 2.135078 3.468424 19 H 4.082420 2.735232 2.135564 3.488970 4.628433 6 7 8 9 10 6 C 0.000000 7 H 4.931834 0.000000 8 H 2.163886 5.534029 0.000000 9 H 3.409010 3.749299 2.490112 0.000000 10 C 4.232963 1.079738 4.559513 2.669814 0.000000 11 C 3.604514 2.785379 5.181530 4.653031 2.997658 12 H 2.168660 4.923560 4.300971 4.907104 4.635683 13 H 1.084361 5.999217 2.494975 4.302846 5.314615 14 H 3.955440 3.805845 5.796653 5.594156 4.073313 15 S 3.118664 4.197407 3.545088 2.815906 3.464848 16 O 2.513659 4.415587 3.817129 3.738550 3.890744 17 O 4.441754 3.975668 4.644077 3.179088 3.360952 18 H 4.515894 2.235671 5.847458 4.941475 2.790825 19 H 4.891953 1.801081 4.763069 2.485869 1.080362 11 12 13 14 15 11 C 0.000000 12 H 2.726132 0.000000 13 H 4.443706 2.515383 0.000000 14 H 1.080496 2.561280 4.598661 0.000000 15 S 4.259648 3.609574 3.911433 4.919742 0.000000 16 O 3.528132 2.266968 3.194177 3.918564 1.474162 17 O 4.806123 4.758820 5.304781 5.571361 1.425826 18 H 1.081250 3.803598 5.411756 1.803137 4.861991 19 H 4.074130 5.571247 5.956962 5.151569 3.817625 16 17 18 19 16 O 0.000000 17 O 2.640441 0.000000 18 H 4.358208 5.148716 0.000000 19 H 4.567815 3.463050 3.811154 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 0.033038 -1.336112 1.554879 2 6 0 -0.261485 0.017950 1.460387 3 6 0 0.596061 0.915353 0.654288 4 6 0 1.463165 0.232642 -0.342538 5 6 0 1.124202 -1.196502 -0.579676 6 6 0 0.733978 -1.971737 0.513059 7 1 0 1.169699 2.933066 0.237295 8 1 0 -0.375934 -1.933874 2.370225 9 1 0 -0.884128 0.498925 2.215677 10 6 0 0.569979 2.247138 0.816667 11 6 0 2.512194 0.801095 -0.950453 12 1 0 1.484369 -1.663729 -1.498192 13 1 0 0.835622 -3.051206 0.497099 14 1 0 3.130971 0.290223 -1.674054 15 16 0 -1.608960 -0.141586 -0.428882 16 8 0 -0.606404 -0.817022 -1.272576 17 8 0 -2.269386 1.113113 -0.579038 18 1 0 2.827191 1.819191 -0.767809 19 1 0 -0.064899 2.745085 1.535109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3529197 1.0767770 0.9059203 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 349.1402950073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995788 -0.005677 0.011718 -0.090755 Ang= -10.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105539934331E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0003 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 -0.000596745 -0.002272101 -0.000869648 2 6 0.000345979 -0.000207926 0.000596106 3 6 0.000288477 -0.000664475 -0.000997796 4 6 0.000579272 -0.000434855 -0.000452014 5 6 -0.000084836 0.000968062 0.000319970 6 6 -0.000364764 0.000480237 0.001870184 7 1 0.000052363 0.000135921 -0.000066954 8 1 -0.000065744 -0.000086437 0.000109108 9 1 -0.000160371 0.000179959 0.000334615 10 6 0.000723836 0.000500985 -0.000100629 11 6 -0.000894014 -0.000533149 0.000321324 12 1 0.000591711 -0.000716093 0.000100921 13 1 0.000065379 -0.000093476 0.000136574 14 1 0.000032467 0.000070042 -0.000052333 15 16 -0.002769731 -0.000028099 0.003384283 16 8 -0.000007658 0.001566596 -0.003010179 17 8 0.002321696 0.001159591 -0.001591823 18 1 -0.000143185 -0.000029298 -0.000008117 19 1 0.000085869 0.000004516 -0.000023592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384283 RMS 0.000999951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004515834 RMS 0.000942796 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06409 0.00217 0.01001 0.01095 0.01339 Eigenvalues --- 0.01676 0.01807 0.01925 0.01988 0.02132 Eigenvalues --- 0.02439 0.02886 0.04077 0.04412 0.04567 Eigenvalues --- 0.04921 0.06664 0.07827 0.08292 0.08540 Eigenvalues --- 0.08595 0.10204 0.10456 0.10684 0.10806 Eigenvalues --- 0.10921 0.13707 0.14583 0.14848 0.15665 Eigenvalues --- 0.17908 0.20004 0.26014 0.26396 0.26848 Eigenvalues --- 0.26902 0.27258 0.27933 0.28011 0.28068 Eigenvalues --- 0.31240 0.36941 0.37405 0.39203 0.45768 Eigenvalues --- 0.50310 0.57429 0.61068 0.72315 0.75597 Eigenvalues --- 0.77219 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.76694 0.19803 -0.19379 0.18559 0.17813 D21 D3 D10 D32 R2 1 -0.16631 -0.16430 0.15992 0.14209 -0.14012 RFO step: Lambda0=8.706915944D-07 Lambda=-1.54523613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09761096 RMS(Int)= 0.00242177 Iteration 2 RMS(Cart)= 0.00356981 RMS(Int)= 0.00042476 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00042475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62472 -0.00041 0.00000 -0.00367 -0.00335 2.62136 R2 2.65957 0.00213 0.00000 0.00446 0.00491 2.66448 R3 2.06090 -0.00010 0.00000 -0.00018 -0.00018 2.06072 R4 2.79687 -0.00092 0.00000 -0.00179 -0.00190 2.79497 R5 2.06100 -0.00026 0.00000 -0.00048 -0.00048 2.06052 R6 2.81031 -0.00047 0.00000 0.00018 -0.00028 2.81004 R7 2.53582 -0.00052 0.00000 -0.00079 -0.00079 2.53504 R8 2.81156 0.00138 0.00000 0.00129 0.00101 2.81256 R9 2.53051 -0.00051 0.00000 0.00089 0.00089 2.53140 R10 2.63706 -0.00123 0.00000 -0.00406 -0.00394 2.63312 R11 2.06291 -0.00010 0.00000 -0.00017 -0.00017 2.06275 R12 3.59501 -0.00081 0.00000 0.01783 0.01783 3.61284 R13 2.04915 -0.00009 0.00000 -0.00029 -0.00029 2.04886 R14 2.04041 -0.00008 0.00000 -0.00023 -0.00023 2.04018 R15 2.04159 -0.00003 0.00000 -0.00040 -0.00040 2.04118 R16 2.04184 0.00002 0.00000 0.00012 0.00012 2.04197 R17 2.04327 -0.00003 0.00000 0.00041 0.00041 2.04368 R18 2.78576 -0.00143 0.00000 -0.00454 -0.00454 2.78122 R19 2.69442 -0.00203 0.00000 -0.00059 -0.00059 2.69383 A1 2.08926 0.00094 0.00000 0.00262 0.00226 2.09152 A2 2.10098 -0.00044 0.00000 0.00069 0.00086 2.10184 A3 2.08593 -0.00044 0.00000 -0.00328 -0.00309 2.08284 A4 2.10053 -0.00013 0.00000 -0.00450 -0.00541 2.09512 A5 2.09888 -0.00010 0.00000 0.00108 0.00151 2.10038 A6 2.02703 0.00019 0.00000 0.00076 0.00121 2.02824 A7 2.00926 -0.00040 0.00000 0.00400 0.00213 2.01139 A8 2.12304 0.00082 0.00000 -0.00262 -0.00173 2.12131 A9 2.15083 -0.00043 0.00000 -0.00125 -0.00035 2.15048 A10 1.99870 0.00118 0.00000 0.01233 0.01026 2.00897 A11 2.17266 -0.00107 0.00000 -0.00688 -0.00596 2.16670 A12 2.11051 -0.00010 0.00000 -0.00435 -0.00343 2.10707 A13 2.06296 -0.00040 0.00000 0.01622 0.01516 2.07811 A14 2.06016 -0.00092 0.00000 -0.01289 -0.01253 2.04763 A15 1.64456 0.00249 0.00000 0.00184 0.00210 1.64666 A16 2.10989 0.00138 0.00000 0.00398 0.00442 2.11431 A17 1.71292 -0.00262 0.00000 -0.03725 -0.03712 1.67580 A18 1.64993 0.00002 0.00000 0.01359 0.01357 1.66350 A19 2.05786 -0.00089 0.00000 0.00055 0.00000 2.05786 A20 2.10270 0.00073 0.00000 -0.00071 -0.00044 2.10227 A21 2.11215 0.00017 0.00000 -0.00039 -0.00013 2.11202 A22 2.15887 -0.00014 0.00000 -0.00027 -0.00027 2.15859 A23 2.15235 0.00010 0.00000 -0.00020 -0.00020 2.15215 A24 1.97189 0.00004 0.00000 0.00050 0.00050 1.97239 A25 2.15549 0.00002 0.00000 0.00034 0.00034 2.15582 A26 2.15466 -0.00012 0.00000 -0.00084 -0.00084 2.15382 A27 1.97304 0.00010 0.00000 0.00050 0.00050 1.97354 A28 2.28886 0.00119 0.00000 -0.00107 -0.00107 2.28779 A29 2.09626 0.00023 0.00000 0.00402 0.00402 2.10028 D1 -0.46988 0.00020 0.00000 -0.00741 -0.00720 -0.47708 D2 3.04086 0.00029 0.00000 0.00076 0.00086 3.04172 D3 2.79931 -0.00032 0.00000 -0.00747 -0.00733 2.79198 D4 0.02687 -0.00023 0.00000 0.00070 0.00073 0.02760 D5 0.01460 -0.00081 0.00000 -0.02283 -0.02279 -0.00819 D6 -2.97355 -0.00093 0.00000 -0.01873 -0.01877 -2.99232 D7 3.02970 -0.00029 0.00000 -0.02249 -0.02237 3.00733 D8 0.04155 -0.00041 0.00000 -0.01838 -0.01835 0.02320 D9 0.32621 0.00058 0.00000 0.08341 0.08327 0.40948 D10 -2.82585 0.00033 0.00000 0.09655 0.09644 -2.72941 D11 3.11325 0.00044 0.00000 0.07568 0.07566 -3.09428 D12 -0.03881 0.00019 0.00000 0.08882 0.08883 0.05002 D13 0.22064 -0.00111 0.00000 -0.12256 -0.12260 0.09804 D14 -2.86618 -0.00117 0.00000 -0.14547 -0.14547 -3.01165 D15 -2.91030 -0.00086 0.00000 -0.13593 -0.13600 -3.04630 D16 0.28606 -0.00093 0.00000 -0.15884 -0.15887 0.12719 D17 -3.12506 0.00004 0.00000 -0.01421 -0.01421 -3.13927 D18 0.00286 0.00020 0.00000 -0.01154 -0.01154 -0.00868 D19 0.00521 -0.00022 0.00000 0.00004 0.00004 0.00524 D20 3.13313 -0.00007 0.00000 0.00271 0.00271 3.13583 D21 -0.66906 0.00063 0.00000 0.09733 0.09746 -0.57160 D22 2.80421 0.00019 0.00000 0.07321 0.07329 2.87750 D23 1.10389 -0.00106 0.00000 0.05854 0.05855 1.16243 D24 2.41991 0.00066 0.00000 0.11923 0.11938 2.53928 D25 -0.39001 0.00022 0.00000 0.09511 0.09520 -0.29481 D26 -2.09033 -0.00103 0.00000 0.08044 0.08046 -2.00987 D27 -3.13988 -0.00002 0.00000 0.00263 0.00249 -3.13739 D28 0.00142 -0.00003 0.00000 0.00130 0.00116 0.00257 D29 0.05981 -0.00012 0.00000 -0.02215 -0.02200 0.03780 D30 -3.08208 -0.00013 0.00000 -0.02348 -0.02334 -3.10542 D31 0.56087 -0.00019 0.00000 -0.02169 -0.02202 0.53885 D32 -2.73504 -0.00002 0.00000 -0.02584 -0.02609 -2.76113 D33 -2.92223 -0.00021 0.00000 -0.00009 -0.00011 -2.92234 D34 0.06505 -0.00004 0.00000 -0.00425 -0.00419 0.06086 D35 -1.17183 -0.00149 0.00000 -0.00648 -0.00642 -1.17824 D36 1.81546 -0.00133 0.00000 -0.01064 -0.01049 1.80496 D37 -1.07114 -0.00105 0.00000 0.07127 0.07169 -0.99945 D38 1.01085 -0.00138 0.00000 0.08211 0.08173 1.09258 D39 -3.14109 -0.00044 0.00000 0.08234 0.08230 -3.05879 D40 2.05840 -0.00452 0.00000 -0.17880 -0.17880 1.87960 Item Value Threshold Converged? Maximum Force 0.004516 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.265354 0.001800 NO RMS Displacement 0.097578 0.001200 NO Predicted change in Energy=-9.386040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994611 1.015520 0.011402 2 6 0 -1.127811 -0.362221 0.102604 3 6 0 -0.166985 -1.147337 0.907556 4 6 0 0.532594 -0.388405 1.977980 5 6 0 0.067633 1.012953 2.165530 6 6 0 -0.379595 1.731669 1.058750 7 1 0 0.737505 -3.056335 1.237732 8 1 0 -1.465459 1.562991 -0.805751 9 1 0 -1.683362 -0.913374 -0.656686 10 6 0 0.046690 -2.450395 0.670999 11 6 0 1.536814 -0.880796 2.715215 12 1 0 0.363035 1.519862 3.086008 13 1 0 -0.392397 2.815784 1.064707 14 1 0 2.035754 -0.321340 3.493469 15 16 0 -2.539243 -0.338177 1.960007 16 8 0 -1.667029 0.507651 2.790608 17 8 0 -2.924642 -1.703888 2.095645 18 1 0 1.930478 -1.880635 2.593056 19 1 0 -0.464350 -3.004400 -0.102718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387166 0.000000 3 C 2.483145 1.479035 0.000000 4 C 2.858459 2.504928 1.487008 0.000000 5 C 2.401798 2.752427 2.510856 1.488345 0.000000 6 C 1.409982 2.420416 2.890802 2.484308 1.393387 7 H 4.591744 3.467877 2.138081 2.776293 4.227132 8 H 1.090487 2.155355 3.459384 3.943263 3.388425 9 H 2.154380 1.090380 2.191117 3.482458 3.839482 10 C 3.678579 2.462316 1.341483 2.489198 3.772114 11 C 4.161097 3.767610 2.498320 1.339561 2.459052 12 H 3.398641 3.829564 3.484325 2.213134 1.091558 13 H 2.170959 3.400910 3.972636 3.457818 2.161860 14 H 4.805736 4.637649 3.495894 2.135579 2.723465 15 S 2.831156 2.332952 2.718456 3.072300 2.943398 16 O 2.904145 2.876248 2.921473 2.510303 1.911832 17 O 3.932463 3.000147 3.053846 3.700921 4.042254 18 H 4.858888 4.226235 2.788904 2.135216 3.467827 19 H 4.056348 2.731931 2.134891 3.488069 4.644037 6 7 8 9 10 6 C 0.000000 7 H 4.919850 0.000000 8 H 2.164235 5.510630 0.000000 9 H 3.411565 3.747225 2.490399 0.000000 10 C 4.221579 1.079618 4.535929 2.668007 0.000000 11 C 3.638884 2.748603 5.232871 4.662650 2.977067 12 H 2.169364 4.949538 4.300121 4.910819 4.657820 13 H 1.084207 5.982340 2.493906 4.305393 5.299099 14 H 3.997076 3.775447 5.855979 5.604116 4.056549 15 S 3.124196 4.318234 3.523758 2.812556 3.579114 16 O 2.480935 4.571127 3.753421 3.728729 4.022389 17 O 4.399484 3.997055 4.606497 3.121060 3.378713 18 H 4.554039 2.154613 5.911247 4.955427 2.750925 19 H 4.877144 1.801099 4.728375 2.482994 1.080148 11 12 13 14 15 11 C 0.000000 12 H 2.697852 0.000000 13 H 4.484500 2.517092 0.000000 14 H 1.080562 2.520722 4.651489 0.000000 15 S 4.180791 3.625383 3.918926 4.825182 0.000000 16 O 3.492575 2.287573 3.151333 3.858995 1.471761 17 O 4.578857 4.709798 5.282284 5.335811 1.425516 18 H 1.081467 3.776673 5.457834 1.803671 4.770569 19 H 4.056487 5.596560 5.936548 5.136331 3.958378 16 17 18 19 16 O 0.000000 17 O 2.637322 0.000000 18 H 4.322614 4.883733 0.000000 19 H 4.706620 3.546430 3.776936 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 -0.146324 -1.288369 1.581976 2 6 0 -0.276916 0.086855 1.455741 3 6 0 0.710157 0.854998 0.666320 4 6 0 1.445671 0.073283 -0.362823 5 6 0 0.987834 -1.332422 -0.534715 6 6 0 0.503881 -2.026895 0.572093 7 1 0 1.624504 2.757223 0.324412 8 1 0 -0.644200 -1.818097 2.394792 9 1 0 -0.857928 0.654098 2.183469 10 6 0 0.915239 2.163230 0.880909 11 6 0 2.473948 0.550327 -1.076614 12 1 0 1.314254 -1.859307 -1.433237 13 1 0 0.491710 -3.110889 0.589809 14 1 0 2.999023 -0.025703 -1.825012 15 16 0 -1.625010 0.019969 -0.447108 16 8 0 -0.724999 -0.843099 -1.228884 17 8 0 -2.006158 1.381892 -0.625962 18 1 0 2.862886 1.553079 -0.963534 19 1 0 0.378225 2.733695 1.624486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3156653 1.0962914 0.9233523 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 349.4684775268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998189 0.008954 -0.003571 0.059386 Ang= 6.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.963792617057E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0003 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 0.000199806 -0.000180859 -0.000280650 2 6 0.000098913 0.000312303 0.000307997 3 6 -0.000208535 0.000209412 0.000102804 4 6 -0.000100568 0.000223858 -0.000281661 5 6 -0.000032622 -0.000120403 -0.000205669 6 6 0.000248389 -0.000091275 0.000061276 7 1 -0.000000131 -0.000024879 -0.000004686 8 1 -0.000072355 0.000009037 0.000016629 9 1 -0.000174666 -0.000040459 0.000155400 10 6 0.000282285 -0.000013029 -0.000356151 11 6 -0.000191766 -0.000110139 0.000404958 12 1 0.000050342 -0.000007789 -0.000033399 13 1 -0.000009726 0.000020766 0.000018935 14 1 0.000011364 -0.000003669 -0.000005367 15 16 0.000035730 0.000112320 0.000369385 16 8 -0.000195128 -0.000124126 -0.000334096 17 8 0.000054813 -0.000171830 0.000041127 18 1 0.000021193 0.000003833 0.000016187 19 1 -0.000017338 -0.000003074 0.000006980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404958 RMS 0.000165451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574769 RMS 0.000150862 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05296 0.00202 0.01029 0.01116 0.01329 Eigenvalues --- 0.01673 0.01808 0.01924 0.01990 0.02134 Eigenvalues --- 0.02446 0.02887 0.04067 0.04411 0.04565 Eigenvalues --- 0.04918 0.06670 0.07838 0.08300 0.08540 Eigenvalues --- 0.08595 0.10205 0.10453 0.10684 0.10806 Eigenvalues --- 0.10919 0.13734 0.14618 0.14870 0.15719 Eigenvalues --- 0.17945 0.20168 0.26024 0.26400 0.26848 Eigenvalues --- 0.26903 0.27271 0.27933 0.28014 0.28070 Eigenvalues --- 0.31258 0.36971 0.37435 0.39284 0.45789 Eigenvalues --- 0.50313 0.57477 0.61143 0.72337 0.75607 Eigenvalues --- 0.77222 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.77469 0.20044 -0.19439 0.18560 0.17318 D21 D3 D10 D32 R2 1 -0.16423 -0.16247 0.16191 0.14072 -0.13736 RFO step: Lambda0=1.709130032D-07 Lambda=-2.23267899D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06979708 RMS(Int)= 0.00099617 Iteration 2 RMS(Cart)= 0.00173754 RMS(Int)= 0.00021165 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00021165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62136 -0.00029 0.00000 -0.00071 -0.00063 2.62073 R2 2.66448 -0.00011 0.00000 0.00051 0.00071 2.66519 R3 2.06072 0.00002 0.00000 -0.00012 -0.00012 2.06060 R4 2.79497 -0.00014 0.00000 0.00057 0.00046 2.79543 R5 2.06052 0.00000 0.00000 0.00025 0.00025 2.06077 R6 2.81004 -0.00004 0.00000 -0.00002 -0.00022 2.80982 R7 2.53504 0.00014 0.00000 0.00005 0.00005 2.53508 R8 2.81256 -0.00027 0.00000 -0.00189 -0.00195 2.81061 R9 2.53140 0.00015 0.00000 0.00104 0.00104 2.53245 R10 2.63312 -0.00014 0.00000 -0.00203 -0.00191 2.63121 R11 2.06275 -0.00002 0.00000 0.00030 0.00030 2.06305 R12 3.61284 0.00017 0.00000 0.01714 0.01714 3.62998 R13 2.04886 0.00002 0.00000 0.00061 0.00061 2.04947 R14 2.04018 0.00001 0.00000 -0.00004 -0.00004 2.04014 R15 2.04118 0.00000 0.00000 -0.00020 -0.00020 2.04098 R16 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R17 2.04368 0.00000 0.00000 0.00008 0.00008 2.04375 R18 2.78122 -0.00025 0.00000 -0.00216 -0.00216 2.77907 R19 2.69383 0.00015 0.00000 0.00185 0.00185 2.69569 A1 2.09152 -0.00015 0.00000 -0.00330 -0.00354 2.08798 A2 2.10184 0.00006 0.00000 0.00190 0.00201 2.10385 A3 2.08284 0.00007 0.00000 0.00092 0.00105 2.08390 A4 2.09512 0.00008 0.00000 -0.00726 -0.00787 2.08725 A5 2.10038 -0.00004 0.00000 0.00184 0.00206 2.10244 A6 2.02824 -0.00005 0.00000 0.00070 0.00098 2.02922 A7 2.01139 0.00000 0.00000 0.00072 -0.00030 2.01109 A8 2.12131 -0.00014 0.00000 -0.00364 -0.00318 2.11813 A9 2.15048 0.00014 0.00000 0.00288 0.00334 2.15381 A10 2.00897 -0.00013 0.00000 0.00112 0.00014 2.00911 A11 2.16670 0.00020 0.00000 0.00045 0.00087 2.16757 A12 2.10707 -0.00007 0.00000 -0.00106 -0.00065 2.10643 A13 2.07811 0.00008 0.00000 0.00835 0.00796 2.08607 A14 2.04763 0.00004 0.00000 -0.00081 -0.00066 2.04697 A15 1.64666 -0.00030 0.00000 -0.01827 -0.01827 1.62839 A16 2.11431 -0.00013 0.00000 -0.00354 -0.00340 2.11091 A17 1.67580 0.00041 0.00000 0.00363 0.00372 1.67952 A18 1.66350 -0.00008 0.00000 0.00142 0.00139 1.66489 A19 2.05786 0.00004 0.00000 0.00070 0.00052 2.05838 A20 2.10227 -0.00002 0.00000 -0.00063 -0.00054 2.10173 A21 2.11202 -0.00003 0.00000 -0.00087 -0.00078 2.11124 A22 2.15859 0.00003 0.00000 0.00049 0.00049 2.15908 A23 2.15215 -0.00002 0.00000 -0.00039 -0.00039 2.15176 A24 1.97239 -0.00001 0.00000 -0.00009 -0.00009 1.97230 A25 2.15582 -0.00001 0.00000 -0.00034 -0.00034 2.15548 A26 2.15382 0.00003 0.00000 0.00053 0.00053 2.15435 A27 1.97354 -0.00002 0.00000 -0.00018 -0.00018 1.97336 A28 2.28779 -0.00021 0.00000 -0.00854 -0.00854 2.27925 A29 2.10028 0.00057 0.00000 -0.00266 -0.00266 2.09762 D1 -0.47708 -0.00013 0.00000 -0.01878 -0.01858 -0.49566 D2 3.04172 -0.00010 0.00000 -0.00453 -0.00439 3.03733 D3 2.79198 -0.00001 0.00000 -0.01447 -0.01436 2.77762 D4 0.02760 0.00003 0.00000 -0.00022 -0.00017 0.02743 D5 -0.00819 0.00002 0.00000 -0.01571 -0.01569 -0.02388 D6 -2.99232 0.00011 0.00000 -0.00995 -0.01001 -3.00233 D7 3.00733 -0.00010 0.00000 -0.01990 -0.01979 2.98754 D8 0.02320 -0.00002 0.00000 -0.01414 -0.01411 0.00909 D9 0.40948 0.00020 0.00000 0.07329 0.07329 0.48278 D10 -2.72941 0.00025 0.00000 0.08851 0.08846 -2.64095 D11 -3.09428 0.00016 0.00000 0.05994 0.06001 -3.03426 D12 0.05002 0.00022 0.00000 0.07516 0.07518 0.12520 D13 0.09804 -0.00010 0.00000 -0.08819 -0.08817 0.00987 D14 -3.01165 -0.00014 0.00000 -0.10643 -0.10644 -3.11809 D15 -3.04630 -0.00015 0.00000 -0.10370 -0.10370 3.13318 D16 0.12719 -0.00019 0.00000 -0.12194 -0.12196 0.00523 D17 -3.13927 -0.00003 0.00000 -0.01245 -0.01244 3.13147 D18 -0.00868 -0.00004 0.00000 -0.01255 -0.01254 -0.02122 D19 0.00524 0.00003 0.00000 0.00400 0.00400 0.00924 D20 3.13583 0.00001 0.00000 0.00391 0.00390 3.13974 D21 -0.57160 0.00000 0.00000 0.05724 0.05729 -0.51431 D22 2.87750 0.00006 0.00000 0.04408 0.04405 2.92155 D23 1.16243 0.00031 0.00000 0.05233 0.05227 1.21471 D24 2.53928 0.00005 0.00000 0.07483 0.07489 2.61417 D25 -0.29481 0.00011 0.00000 0.06167 0.06165 -0.23316 D26 -2.00987 0.00035 0.00000 0.06992 0.06987 -1.94000 D27 -3.13739 0.00001 0.00000 0.00430 0.00429 -3.13310 D28 0.00257 0.00003 0.00000 0.00408 0.00408 0.00665 D29 0.03780 -0.00003 0.00000 -0.01496 -0.01495 0.02285 D30 -3.10542 -0.00002 0.00000 -0.01518 -0.01517 -3.12058 D31 0.53885 0.00009 0.00000 -0.00189 -0.00203 0.53682 D32 -2.76113 0.00000 0.00000 -0.00766 -0.00772 -2.76885 D33 -2.92234 0.00005 0.00000 0.01239 0.01230 -2.91005 D34 0.06086 -0.00003 0.00000 0.00662 0.00661 0.06747 D35 -1.17824 0.00019 0.00000 0.01562 0.01555 -1.16269 D36 1.80496 0.00010 0.00000 0.00985 0.00987 1.81483 D37 -0.99945 0.00022 0.00000 0.01867 0.01887 -0.98058 D38 1.09258 0.00031 0.00000 0.02468 0.02450 1.11708 D39 -3.05879 0.00023 0.00000 0.02196 0.02194 -3.03685 D40 1.87960 -0.00014 0.00000 -0.02987 -0.02987 1.84973 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.195146 0.001800 NO RMS Displacement 0.069879 0.001200 NO Predicted change in Energy=-1.222897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015120 1.005864 0.003631 2 6 0 -1.159314 -0.368382 0.121777 3 6 0 -0.164225 -1.143510 0.894587 4 6 0 0.519915 -0.392305 1.980167 5 6 0 0.091404 1.023488 2.135090 6 6 0 -0.361914 1.728716 1.023395 7 1 0 0.824684 -3.024009 1.136155 8 1 0 -1.506357 1.547028 -0.805594 9 1 0 -1.745198 -0.927585 -0.608462 10 6 0 0.100475 -2.426070 0.603695 11 6 0 1.468866 -0.910265 2.772070 12 1 0 0.406004 1.545288 3.040959 13 1 0 -0.354330 2.813130 1.009330 14 1 0 1.953559 -0.356066 3.563054 15 16 0 -2.522428 -0.334741 2.007110 16 8 0 -1.645598 0.541317 2.798570 17 8 0 -2.873770 -1.705306 2.188789 18 1 0 1.827212 -1.927048 2.686038 19 1 0 -0.398844 -2.970415 -0.184250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386831 0.000000 3 C 2.477425 1.479278 0.000000 4 C 2.866688 2.504795 1.486890 0.000000 5 C 2.401629 2.748641 2.509995 1.487310 0.000000 6 C 1.410358 2.417970 2.881901 2.488326 1.392376 7 H 4.572457 3.466637 2.138357 2.780487 4.232943 8 H 1.090421 2.156211 3.454118 3.953133 3.387412 9 H 2.155435 1.090513 2.192089 3.481130 3.834954 10 C 3.658250 2.460365 1.341508 2.491346 3.774215 11 C 4.184016 3.771608 2.499267 1.340112 2.458159 12 H 3.396459 3.825439 3.487365 2.211905 1.091718 13 H 2.171240 3.399671 3.962866 3.461450 2.160748 14 H 4.830879 4.640315 3.496541 2.135926 2.722108 15 S 2.843084 2.326735 2.730007 3.043007 2.948437 16 O 2.902583 2.868666 2.942493 2.496173 1.920903 17 O 3.947142 2.999877 3.054866 3.644803 4.030068 18 H 4.886320 4.233700 2.790887 2.136051 3.467309 19 H 4.028137 2.728103 2.134599 3.489337 4.644453 6 7 8 9 10 6 C 0.000000 7 H 4.899911 0.000000 8 H 2.165170 5.486212 0.000000 9 H 3.410626 3.747395 2.493916 0.000000 10 C 4.201451 1.079594 4.511486 2.668574 0.000000 11 C 3.657026 2.749383 5.262121 4.664602 2.978592 12 H 2.166543 4.968104 4.295707 4.905207 4.669614 13 H 1.084532 5.956370 2.494821 4.306358 5.274524 14 H 4.019652 3.779169 5.888792 5.604372 4.059143 15 S 3.145373 4.381082 3.533378 2.792270 3.636323 16 O 2.491788 4.645155 3.744441 3.711531 4.083091 17 O 4.411356 4.065166 4.627507 3.114986 3.446470 18 H 4.573976 2.147213 5.947552 4.961327 2.750781 19 H 4.851969 1.800933 4.692541 2.483098 1.080041 11 12 13 14 15 11 C 0.000000 12 H 2.689185 0.000000 13 H 4.504993 2.512577 0.000000 14 H 1.080610 2.506523 4.678852 0.000000 15 S 4.104488 3.630299 3.950355 4.738763 0.000000 16 O 3.436231 2.296907 3.166999 3.787303 1.470618 17 O 4.453178 4.695687 5.306125 5.197322 1.426497 18 H 1.081508 3.768676 5.480853 1.803636 4.681426 19 H 4.058619 5.607257 5.905591 5.139154 4.032176 16 17 18 19 16 O 0.000000 17 O 2.632024 0.000000 18 H 4.262147 4.732404 0.000000 19 H 4.773245 3.654733 3.779219 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 -0.190380 -1.295304 1.582810 2 6 0 -0.267709 0.083645 1.457033 3 6 0 0.766370 0.805772 0.684067 4 6 0 1.417378 0.016684 -0.394993 5 6 0 0.921648 -1.377613 -0.544263 6 6 0 0.430861 -2.054231 0.569301 7 1 0 1.845676 2.635099 0.436613 8 1 0 -0.710044 -1.807836 2.392920 9 1 0 -0.828560 0.674327 2.182125 10 6 0 1.091568 2.075613 0.969361 11 6 0 2.393040 0.484067 -1.185903 12 1 0 1.213967 -1.918795 -1.446217 13 1 0 0.386090 -3.137659 0.588982 14 1 0 2.853277 -0.097062 -1.972153 15 16 0 -1.624085 0.105702 -0.433325 16 8 0 -0.787689 -0.815814 -1.216886 17 8 0 -1.908268 1.490621 -0.623412 18 1 0 2.799692 1.482837 -1.103735 19 1 0 0.616257 2.647589 1.752566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947807 1.0997903 0.9361281 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 349.4958140466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.006370 -0.009466 0.024678 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954709837947E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 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 -0.000255727 0.000011283 0.000231074 2 6 -0.000132703 -0.000376888 -0.000493493 3 6 0.000175231 -0.000355528 -0.000038545 4 6 0.000201606 -0.000209730 0.000139873 5 6 0.000455890 0.000261175 0.000029989 6 6 -0.000419347 0.000091160 0.000305255 7 1 0.000015214 0.000044071 -0.000004870 8 1 0.000050455 -0.000006434 0.000012100 9 1 0.000107373 0.000011845 -0.000101612 10 6 -0.000047052 0.000139129 0.000191542 11 6 -0.000126205 -0.000040601 -0.000163298 12 1 0.000117914 -0.000052259 0.000000029 13 1 -0.000033929 -0.000036170 -0.000016774 14 1 -0.000000265 0.000014137 -0.000008676 15 16 -0.000015045 -0.000182830 0.000023780 16 8 -0.000134723 0.000451273 0.000106471 17 8 0.000074278 0.000245123 -0.000202514 18 1 -0.000048116 -0.000012082 -0.000009166 19 1 0.000015150 0.000003329 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493493 RMS 0.000180886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749246 RMS 0.000209046 Search for a saddle point. Step number 8 out of a maximum of 98 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05993 0.00222 0.00918 0.01106 0.01380 Eigenvalues --- 0.01668 0.01807 0.01925 0.01967 0.02150 Eigenvalues --- 0.02359 0.02880 0.04042 0.04418 0.04569 Eigenvalues --- 0.04929 0.06668 0.07867 0.08339 0.08541 Eigenvalues --- 0.08595 0.10206 0.10446 0.10684 0.10805 Eigenvalues --- 0.10915 0.13752 0.14649 0.14876 0.15780 Eigenvalues --- 0.17961 0.20674 0.26026 0.26413 0.26848 Eigenvalues --- 0.26902 0.27277 0.27933 0.28018 0.28075 Eigenvalues --- 0.31152 0.36957 0.37477 0.39295 0.45778 Eigenvalues --- 0.50326 0.57514 0.61222 0.72375 0.75609 Eigenvalues --- 0.77227 Eigenvectors required to have negative eigenvalues: R12 D9 D31 D1 R18 1 -0.77687 0.19274 0.18603 -0.18471 0.17049 D21 D3 D10 D32 R2 1 -0.16324 -0.15810 0.15741 0.14143 -0.13567 RFO step: Lambda0=2.375457613D-07 Lambda=-2.34846142D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499422 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62073 0.00030 0.00000 0.00079 0.00079 2.62152 R2 2.66519 0.00037 0.00000 -0.00065 -0.00065 2.66454 R3 2.06060 -0.00003 0.00000 0.00001 0.00001 2.06061 R4 2.79543 0.00018 0.00000 0.00023 0.00023 2.79566 R5 2.06077 0.00000 0.00000 -0.00013 -0.00013 2.06064 R6 2.80982 0.00008 0.00000 0.00014 0.00014 2.80996 R7 2.53508 -0.00022 0.00000 -0.00023 -0.00023 2.53485 R8 2.81061 0.00041 0.00000 0.00072 0.00072 2.81133 R9 2.53245 -0.00022 0.00000 -0.00024 -0.00024 2.53220 R10 2.63121 -0.00004 0.00000 0.00093 0.00093 2.63214 R11 2.06305 0.00001 0.00000 -0.00001 -0.00001 2.06304 R12 3.62998 -0.00009 0.00000 -0.00642 -0.00642 3.62356 R13 2.04947 -0.00004 0.00000 -0.00018 -0.00018 2.04929 R14 2.04014 -0.00002 0.00000 0.00001 0.00001 2.04015 R15 2.04098 -0.00001 0.00000 -0.00001 -0.00001 2.04097 R16 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R17 2.04375 0.00000 0.00000 0.00010 0.00010 2.04385 R18 2.77907 0.00002 0.00000 0.00166 0.00166 2.78072 R19 2.69569 -0.00028 0.00000 -0.00034 -0.00034 2.69535 A1 2.08798 0.00027 0.00000 0.00135 0.00135 2.08933 A2 2.10385 -0.00011 0.00000 -0.00074 -0.00074 2.10311 A3 2.08390 -0.00014 0.00000 -0.00035 -0.00035 2.08354 A4 2.08725 -0.00019 0.00000 0.00078 0.00078 2.08803 A5 2.10244 0.00010 0.00000 -0.00034 -0.00033 2.10211 A6 2.02922 0.00011 0.00000 -0.00024 -0.00024 2.02899 A7 2.01109 0.00000 0.00000 0.00032 0.00031 2.01140 A8 2.11813 0.00020 0.00000 0.00074 0.00074 2.11888 A9 2.15381 -0.00019 0.00000 -0.00102 -0.00102 2.15279 A10 2.00911 0.00027 0.00000 0.00097 0.00096 2.01007 A11 2.16757 -0.00033 0.00000 -0.00122 -0.00122 2.16635 A12 2.10643 0.00006 0.00000 0.00027 0.00027 2.10670 A13 2.08607 -0.00013 0.00000 0.00023 0.00023 2.08630 A14 2.04697 -0.00009 0.00000 -0.00120 -0.00121 2.04576 A15 1.62839 0.00059 0.00000 0.00445 0.00445 1.63284 A16 2.11091 0.00026 0.00000 0.00052 0.00052 2.11143 A17 1.67952 -0.00075 0.00000 -0.00615 -0.00615 1.67337 A18 1.66489 0.00007 0.00000 0.00341 0.00342 1.66831 A19 2.05838 -0.00005 0.00000 0.00027 0.00026 2.05864 A20 2.10173 0.00003 0.00000 0.00005 0.00005 2.10178 A21 2.11124 0.00004 0.00000 -0.00005 -0.00005 2.11119 A22 2.15908 -0.00005 0.00000 -0.00024 -0.00024 2.15884 A23 2.15176 0.00003 0.00000 0.00016 0.00016 2.15192 A24 1.97230 0.00002 0.00000 0.00009 0.00008 1.97238 A25 2.15548 0.00001 0.00000 0.00014 0.00014 2.15562 A26 2.15435 -0.00004 0.00000 -0.00034 -0.00034 2.15401 A27 1.97336 0.00004 0.00000 0.00020 0.00020 1.97356 A28 2.27925 0.00036 0.00000 0.00188 0.00188 2.28112 A29 2.09762 -0.00073 0.00000 -0.00166 -0.00166 2.09596 D1 -0.49566 0.00025 0.00000 0.00418 0.00418 -0.49148 D2 3.03733 0.00016 0.00000 0.00363 0.00363 3.04096 D3 2.77762 0.00004 0.00000 0.00195 0.00195 2.77957 D4 0.02743 -0.00005 0.00000 0.00140 0.00140 0.02882 D5 -0.02388 -0.00012 0.00000 0.00149 0.00149 -0.02239 D6 -3.00233 -0.00024 0.00000 -0.00031 -0.00031 -3.00264 D7 2.98754 0.00009 0.00000 0.00366 0.00366 2.99120 D8 0.00909 -0.00003 0.00000 0.00186 0.00186 0.01095 D9 0.48278 -0.00017 0.00000 -0.00709 -0.00709 0.47569 D10 -2.64095 -0.00019 0.00000 -0.00929 -0.00929 -2.65024 D11 -3.03426 -0.00009 0.00000 -0.00659 -0.00659 -3.04086 D12 0.12520 -0.00011 0.00000 -0.00880 -0.00880 0.11640 D13 0.00987 -0.00014 0.00000 0.00402 0.00402 0.01388 D14 -3.11809 -0.00011 0.00000 0.00327 0.00327 -3.11482 D15 3.13318 -0.00012 0.00000 0.00629 0.00629 3.13947 D16 0.00523 -0.00008 0.00000 0.00555 0.00555 0.01077 D17 3.13147 -0.00001 0.00000 0.00072 0.00072 3.13220 D18 -0.02122 0.00002 0.00000 0.00142 0.00142 -0.01980 D19 0.00924 -0.00004 0.00000 -0.00168 -0.00168 0.00756 D20 3.13974 0.00000 0.00000 -0.00098 -0.00098 3.13875 D21 -0.51431 0.00024 0.00000 0.00141 0.00141 -0.51290 D22 2.92155 0.00007 0.00000 0.00297 0.00297 2.92452 D23 1.21471 -0.00030 0.00000 -0.00309 -0.00309 1.21162 D24 2.61417 0.00021 0.00000 0.00211 0.00211 2.61628 D25 -0.23316 0.00004 0.00000 0.00367 0.00367 -0.22948 D26 -1.94000 -0.00034 0.00000 -0.00239 -0.00239 -1.94239 D27 -3.13310 -0.00003 0.00000 -0.00031 -0.00031 -3.13341 D28 0.00665 -0.00004 0.00000 -0.00055 -0.00055 0.00610 D29 0.02285 0.00001 0.00000 -0.00110 -0.00110 0.02175 D30 -3.12058 -0.00001 0.00000 -0.00133 -0.00133 -3.12192 D31 0.53682 -0.00019 0.00000 -0.00453 -0.00453 0.53229 D32 -2.76885 -0.00007 0.00000 -0.00272 -0.00272 -2.77156 D33 -2.91005 -0.00008 0.00000 -0.00646 -0.00646 -2.91651 D34 0.06747 0.00004 0.00000 -0.00464 -0.00464 0.06283 D35 -1.16269 -0.00041 0.00000 -0.00616 -0.00616 -1.16885 D36 1.81483 -0.00029 0.00000 -0.00434 -0.00434 1.81049 D37 -0.98058 -0.00016 0.00000 0.00364 0.00365 -0.97693 D38 1.11708 -0.00030 0.00000 0.00379 0.00378 1.12086 D39 -3.03685 -0.00016 0.00000 0.00385 0.00384 -3.03300 D40 1.84973 -0.00021 0.00000 -0.00538 -0.00538 1.84436 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.016526 0.001800 NO RMS Displacement 0.004987 0.001200 NO Predicted change in Energy=-1.163308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017341 1.006012 0.005870 2 6 0 -1.157398 -0.369459 0.119547 3 6 0 -0.163489 -1.144425 0.894272 4 6 0 0.520903 -0.392572 1.979347 5 6 0 0.090903 1.022893 2.136802 6 6 0 -0.366935 1.728966 1.026878 7 1 0 0.821985 -3.025541 1.142820 8 1 0 -1.508732 1.547344 -0.803155 9 1 0 -1.738693 -0.928163 -0.614627 10 6 0 0.099018 -2.428314 0.607866 11 6 0 1.471119 -0.910910 2.769267 12 1 0 0.409467 1.543720 3.041837 13 1 0 -0.363075 2.813329 1.014961 14 1 0 1.956972 -0.357375 3.560019 15 16 0 -2.521183 -0.330115 2.003521 16 8 0 -1.645445 0.546975 2.796675 17 8 0 -2.871899 -1.701153 2.181365 18 1 0 1.829236 -1.927694 2.681666 19 1 0 -0.400393 -2.974389 -0.178817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478447 1.479400 0.000000 4 C 2.866503 2.505211 1.486964 0.000000 5 C 2.401949 2.750675 2.511147 1.487694 0.000000 6 C 1.410016 2.418980 2.883634 2.489252 1.392870 7 H 4.574843 3.466960 2.138114 2.779020 4.232292 8 H 1.090426 2.156143 3.454933 3.952849 3.387806 9 H 2.155551 1.090444 2.191989 3.481571 3.837239 10 C 3.661045 2.460878 1.341384 2.490621 3.774724 11 C 4.183704 3.771377 2.498415 1.339984 2.458577 12 H 3.397353 3.828198 3.488042 2.211454 1.091711 13 H 2.170881 3.400420 3.964621 3.462551 2.161084 14 H 4.830873 4.640721 3.496000 2.135898 2.722664 15 S 2.835028 2.326116 2.729881 3.042823 2.944722 16 O 2.897209 2.871420 2.945533 2.498767 1.917508 17 O 3.937119 2.993997 3.049924 3.642018 4.024998 18 H 4.885644 4.232320 2.789130 2.135788 3.467657 19 H 4.032161 2.729054 2.134576 3.488873 4.645613 6 7 8 9 10 6 C 0.000000 7 H 4.902275 0.000000 8 H 2.164650 5.489111 0.000000 9 H 3.411245 3.747624 2.493304 0.000000 10 C 4.204243 1.079601 4.514610 2.668731 0.000000 11 C 3.658320 2.745609 5.261628 4.664111 2.976043 12 H 2.167297 4.965338 4.296914 4.908618 4.668796 13 H 1.084436 5.959288 2.494152 4.306582 5.277697 14 H 4.021215 3.774938 5.888663 5.604589 4.056599 15 S 3.135989 4.379829 3.525243 2.797258 3.635347 16 O 2.482715 4.646107 3.738744 3.717756 4.084897 17 O 4.401522 4.059232 4.617177 3.114361 3.439624 18 H 4.575222 2.141931 5.946588 4.959308 2.746803 19 H 4.855550 1.800986 4.697264 2.483549 1.080037 11 12 13 14 15 11 C 0.000000 12 H 2.688235 0.000000 13 H 4.506863 2.513356 0.000000 14 H 1.080622 2.505483 4.681165 0.000000 15 S 4.106357 3.630160 3.939025 4.741024 0.000000 16 O 3.440807 2.297013 3.155209 3.791827 1.471494 17 O 4.453304 4.694355 5.294832 5.198502 1.426316 18 H 1.081560 3.767783 5.482831 1.803808 4.683833 19 H 4.056070 5.607299 5.909668 5.136617 4.031443 16 17 18 19 16 O 0.000000 17 O 2.633794 0.000000 18 H 4.267391 4.733106 0.000000 19 H 4.775323 3.646907 3.774809 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 -0.216461 -1.282768 1.585660 2 6 0 -0.270276 0.097422 1.456678 3 6 0 0.775367 0.801062 0.681987 4 6 0 1.419879 -0.003325 -0.389753 5 6 0 0.904266 -1.391121 -0.536035 6 6 0 0.395448 -2.055522 0.577411 7 1 0 1.877185 2.614874 0.421948 8 1 0 -0.746357 -1.783927 2.396264 9 1 0 -0.821264 0.698882 2.180367 10 6 0 1.114721 2.069287 0.957226 11 6 0 2.406144 0.446729 -1.177340 12 1 0 1.196635 -1.940382 -1.433067 13 1 0 0.332097 -3.137858 0.600546 14 1 0 2.862611 -0.144283 -1.958420 15 16 0 -1.619979 0.122119 -0.437657 16 8 0 -0.794393 -0.815935 -1.214677 17 8 0 -1.883846 1.510214 -0.632443 18 1 0 2.825852 1.440320 -1.097368 19 1 0 0.644290 2.653647 1.734205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956225 1.1017377 0.9363788 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 349.5591371495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002719 0.001644 0.006592 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542721709E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0003 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 0.000011331 0.000035916 0.000006273 2 6 -0.000016710 -0.000019106 0.000014840 3 6 0.000009877 -0.000007256 -0.000009048 4 6 0.000010153 -0.000014205 0.000011046 5 6 0.000003285 -0.000009276 0.000032001 6 6 -0.000039891 0.000009578 -0.000042563 7 1 -0.000000032 0.000001100 0.000000097 8 1 0.000003686 -0.000000518 -0.000001092 9 1 -0.000000660 0.000000784 0.000002111 10 6 0.000001253 0.000004487 0.000003520 11 6 -0.000007749 -0.000002573 -0.000002531 12 1 0.000003481 0.000007790 -0.000000418 13 1 0.000005397 -0.000000147 -0.000004135 14 1 -0.000000049 0.000000338 -0.000000176 15 16 -0.000028525 -0.000030410 -0.000050009 16 8 0.000049363 0.000023093 0.000038618 17 8 -0.000003311 0.000000929 0.000001774 18 1 -0.000001608 -0.000000623 -0.000000242 19 1 0.000000709 0.000000098 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050009 RMS 0.000017047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062519 RMS 0.000010808 Search for a saddle point. Step number 9 out of a maximum of 98 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06071 0.00240 0.00916 0.01108 0.01349 Eigenvalues --- 0.01665 0.01796 0.01923 0.01964 0.02156 Eigenvalues --- 0.02355 0.02877 0.04035 0.04419 0.04566 Eigenvalues --- 0.05066 0.06680 0.07873 0.08439 0.08546 Eigenvalues --- 0.08595 0.10206 0.10445 0.10684 0.10805 Eigenvalues --- 0.10916 0.13756 0.14657 0.14875 0.15798 Eigenvalues --- 0.17953 0.20930 0.26026 0.26421 0.26848 Eigenvalues --- 0.26902 0.27280 0.27933 0.28022 0.28079 Eigenvalues --- 0.31089 0.36955 0.37493 0.39289 0.45780 Eigenvalues --- 0.50335 0.57534 0.61288 0.72394 0.75609 Eigenvalues --- 0.77229 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.78084 0.18698 -0.18402 0.17776 0.17708 D21 D3 D10 R2 D32 1 -0.16039 -0.15710 0.14530 -0.13872 0.13605 RFO step: Lambda0=2.659246180D-08 Lambda=-6.53772477D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048402 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00003 0.00000 -0.00001 -0.00001 2.62151 R2 2.66454 -0.00002 0.00000 -0.00001 -0.00001 2.66454 R3 2.06061 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79566 0.00001 0.00000 0.00001 0.00001 2.79567 R5 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R6 2.80996 0.00000 0.00000 0.00002 0.00002 2.80997 R7 2.53485 -0.00001 0.00000 -0.00001 -0.00001 2.53484 R8 2.81133 0.00001 0.00000 0.00000 0.00000 2.81133 R9 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00004 0.00000 0.00001 0.00001 2.63215 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62356 -0.00002 0.00000 0.00040 0.00040 3.62397 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78072 0.00006 0.00000 0.00005 0.00005 2.78078 R19 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69533 A1 2.08933 0.00000 0.00000 -0.00002 -0.00002 2.08931 A2 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A3 2.08354 0.00000 0.00000 0.00001 0.00001 2.08355 A4 2.08803 0.00000 0.00000 -0.00002 -0.00002 2.08801 A5 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02898 A7 2.01140 0.00000 0.00000 0.00003 0.00003 2.01143 A8 2.11888 0.00001 0.00000 0.00000 0.00000 2.11887 A9 2.15279 -0.00001 0.00000 -0.00003 -0.00003 2.15276 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16635 0.00000 0.00000 -0.00004 -0.00004 2.16631 A12 2.10670 0.00001 0.00000 0.00004 0.00004 2.10674 A13 2.08630 0.00000 0.00000 0.00012 0.00012 2.08642 A14 2.04576 0.00000 0.00000 0.00002 0.00002 2.04578 A15 1.63284 -0.00001 0.00000 -0.00037 -0.00037 1.63247 A16 2.11143 0.00000 0.00000 -0.00008 -0.00008 2.11135 A17 1.67337 -0.00001 0.00000 0.00003 0.00003 1.67340 A18 1.66831 0.00001 0.00000 0.00016 0.00016 1.66847 A19 2.05864 0.00000 0.00000 0.00006 0.00006 2.05871 A20 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10175 A21 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A22 2.15884 0.00000 0.00000 -0.00001 -0.00001 2.15883 A23 2.15192 0.00000 0.00000 0.00001 0.00001 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A26 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.28112 0.00000 0.00000 0.00000 0.00000 2.28112 A29 2.09596 -0.00003 0.00000 -0.00005 -0.00005 2.09591 D1 -0.49148 0.00000 0.00000 -0.00003 -0.00003 -0.49151 D2 3.04096 0.00000 0.00000 -0.00001 -0.00001 3.04095 D3 2.77957 0.00000 0.00000 -0.00007 -0.00007 2.77950 D4 0.02882 0.00000 0.00000 -0.00005 -0.00005 0.02877 D5 -0.02239 0.00000 0.00000 0.00005 0.00005 -0.02234 D6 -3.00264 0.00000 0.00000 -0.00011 -0.00011 -3.00275 D7 2.99120 0.00000 0.00000 0.00009 0.00009 2.99130 D8 0.01095 0.00000 0.00000 -0.00007 -0.00007 0.01088 D9 0.47569 0.00001 0.00000 0.00035 0.00035 0.47604 D10 -2.65024 0.00000 0.00000 0.00035 0.00035 -2.64990 D11 -3.04086 0.00000 0.00000 0.00034 0.00034 -3.04052 D12 0.11640 0.00000 0.00000 0.00033 0.00033 0.11673 D13 0.01388 0.00000 0.00000 -0.00063 -0.00063 0.01325 D14 -3.11482 -0.00001 0.00000 -0.00084 -0.00084 -3.11566 D15 3.13947 0.00000 0.00000 -0.00063 -0.00063 3.13885 D16 0.01077 0.00000 0.00000 -0.00084 -0.00084 0.00994 D17 3.13220 0.00000 0.00000 -0.00009 -0.00009 3.13210 D18 -0.01980 0.00000 0.00000 -0.00002 -0.00002 -0.01982 D19 0.00756 0.00000 0.00000 -0.00010 -0.00010 0.00747 D20 3.13875 0.00000 0.00000 -0.00003 -0.00003 3.13873 D21 -0.51290 0.00000 0.00000 0.00067 0.00067 -0.51223 D22 2.92452 0.00000 0.00000 0.00050 0.00050 2.92502 D23 1.21162 -0.00001 0.00000 0.00051 0.00051 1.21213 D24 2.61628 0.00001 0.00000 0.00088 0.00088 2.61716 D25 -0.22948 0.00000 0.00000 0.00070 0.00070 -0.22878 D26 -1.94239 -0.00001 0.00000 0.00071 0.00071 -1.94168 D27 -3.13341 0.00000 0.00000 0.00003 0.00003 -3.13338 D28 0.00610 0.00000 0.00000 0.00000 0.00000 0.00611 D29 0.02175 0.00000 0.00000 -0.00019 -0.00019 0.02156 D30 -3.12192 0.00000 0.00000 -0.00022 -0.00022 -3.12213 D31 0.53229 0.00000 0.00000 -0.00036 -0.00036 0.53193 D32 -2.77156 0.00000 0.00000 -0.00020 -0.00020 -2.77176 D33 -2.91651 0.00000 0.00000 -0.00016 -0.00016 -2.91667 D34 0.06283 0.00000 0.00000 0.00000 0.00000 0.06284 D35 -1.16885 0.00001 0.00000 0.00003 0.00003 -1.16882 D36 1.81049 0.00001 0.00000 0.00019 0.00019 1.81068 D37 -0.97693 -0.00001 0.00000 -0.00043 -0.00043 -0.97736 D38 1.12086 -0.00001 0.00000 -0.00036 -0.00036 1.12049 D39 -3.03300 -0.00001 0.00000 -0.00041 -0.00041 -3.03342 D40 1.84436 0.00001 0.00000 0.00047 0.00047 1.84483 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.939234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9175 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R15 R(10,19) 1.08 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0001 ! ! R19 R(15,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7099 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4993 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3783 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6351 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4418 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2524 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.245 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4026 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3459 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1684 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1226 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7048 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5365 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2137 -DE/DX = 0.0 ! ! A15 A(4,5,16) 93.555 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9761 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.877 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5869 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9516 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4229 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9622 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.6924 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.2961 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5078 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.4157 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0764 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6988 -DE/DX = 0.0 ! ! A29 A(5,16,15) 120.0897 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1595 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2342 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2578 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6515 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2828 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0386 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3834 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6277 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2548 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.8477 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.2282 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.6693 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7955 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4658 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8785 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.6172 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4616 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -1.1344 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.4334 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 179.8374 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.387 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.5628 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 69.4206 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9018 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.1484 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) -111.2906 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5312 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 0.3498 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2464 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -178.8727 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4977 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.7988 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1034 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -66.9701 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) 103.7334 -DE/DX = 0.0 ! ! D37 D(4,5,16,15) -55.9738 -DE/DX = 0.0 ! ! D38 D(6,5,16,15) 64.2204 -DE/DX = 0.0 ! ! D39 D(12,5,16,15) -173.7783 -DE/DX = 0.0 ! ! D40 D(17,15,16,5) 105.6738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017341 1.006012 0.005870 2 6 0 -1.157398 -0.369459 0.119547 3 6 0 -0.163489 -1.144425 0.894272 4 6 0 0.520903 -0.392572 1.979347 5 6 0 0.090903 1.022893 2.136802 6 6 0 -0.366935 1.728966 1.026878 7 1 0 0.821985 -3.025541 1.142820 8 1 0 -1.508732 1.547344 -0.803155 9 1 0 -1.738693 -0.928163 -0.614627 10 6 0 0.099018 -2.428314 0.607866 11 6 0 1.471119 -0.910910 2.769267 12 1 0 0.409467 1.543720 3.041837 13 1 0 -0.363075 2.813329 1.014961 14 1 0 1.956972 -0.357375 3.560019 15 16 0 -2.521183 -0.330115 2.003521 16 8 0 -1.645445 0.546975 2.796675 17 8 0 -2.871899 -1.701153 2.181365 18 1 0 1.829236 -1.927694 2.681666 19 1 0 -0.400393 -2.974389 -0.178817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478447 1.479400 0.000000 4 C 2.866503 2.505211 1.486964 0.000000 5 C 2.401949 2.750675 2.511147 1.487694 0.000000 6 C 1.410016 2.418980 2.883634 2.489252 1.392870 7 H 4.574843 3.466960 2.138114 2.779020 4.232292 8 H 1.090426 2.156143 3.454933 3.952849 3.387806 9 H 2.155551 1.090444 2.191989 3.481571 3.837239 10 C 3.661045 2.460878 1.341384 2.490621 3.774724 11 C 4.183704 3.771377 2.498415 1.339984 2.458577 12 H 3.397353 3.828198 3.488042 2.211454 1.091711 13 H 2.170881 3.400420 3.964621 3.462551 2.161084 14 H 4.830873 4.640721 3.496000 2.135898 2.722664 15 S 2.835028 2.326116 2.729881 3.042823 2.944722 16 O 2.897209 2.871420 2.945533 2.498767 1.917508 17 O 3.937119 2.993997 3.049924 3.642018 4.024998 18 H 4.885644 4.232320 2.789130 2.135788 3.467657 19 H 4.032161 2.729054 2.134576 3.488873 4.645613 6 7 8 9 10 6 C 0.000000 7 H 4.902275 0.000000 8 H 2.164650 5.489111 0.000000 9 H 3.411245 3.747624 2.493304 0.000000 10 C 4.204243 1.079601 4.514610 2.668731 0.000000 11 C 3.658320 2.745609 5.261628 4.664111 2.976043 12 H 2.167297 4.965338 4.296914 4.908618 4.668796 13 H 1.084436 5.959288 2.494152 4.306582 5.277697 14 H 4.021215 3.774938 5.888663 5.604589 4.056599 15 S 3.135989 4.379829 3.525243 2.797258 3.635347 16 O 2.482715 4.646107 3.738744 3.717756 4.084897 17 O 4.401522 4.059232 4.617177 3.114361 3.439624 18 H 4.575222 2.141931 5.946588 4.959308 2.746803 19 H 4.855550 1.800986 4.697264 2.483549 1.080037 11 12 13 14 15 11 C 0.000000 12 H 2.688235 0.000000 13 H 4.506863 2.513356 0.000000 14 H 1.080622 2.505483 4.681165 0.000000 15 S 4.106357 3.630160 3.939025 4.741024 0.000000 16 O 3.440807 2.297013 3.155209 3.791827 1.471494 17 O 4.453304 4.694355 5.294832 5.198502 1.426316 18 H 1.081560 3.767783 5.482831 1.803808 4.683833 19 H 4.056070 5.607299 5.909668 5.136617 4.031443 16 17 18 19 16 O 0.000000 17 O 2.633794 0.000000 18 H 4.267391 4.733106 0.000000 19 H 4.775323 3.646907 3.774809 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 -0.216461 -1.282768 1.585660 2 6 0 -0.270276 0.097422 1.456678 3 6 0 0.775367 0.801062 0.681987 4 6 0 1.419879 -0.003325 -0.389753 5 6 0 0.904266 -1.391121 -0.536035 6 6 0 0.395448 -2.055522 0.577411 7 1 0 1.877185 2.614874 0.421948 8 1 0 -0.746357 -1.783927 2.396264 9 1 0 -0.821264 0.698882 2.180367 10 6 0 1.114721 2.069287 0.957226 11 6 0 2.406144 0.446729 -1.177340 12 1 0 1.196635 -1.940382 -1.433067 13 1 0 0.332097 -3.137858 0.600546 14 1 0 2.862611 -0.144283 -1.958420 15 16 0 -1.619979 0.122119 -0.437657 16 8 0 -0.794393 -0.815935 -1.214677 17 8 0 -1.883846 1.510214 -0.632443 18 1 0 2.825852 1.440320 -1.097368 19 1 0 0.644290 2.653647 1.734205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956225 1.1017377 0.9363788 ********************************************************************** 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 -- -1.16843 -1.10721 -1.07133 -1.01434 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60122 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44350 -0.43330 -0.42620 Alpha occ. eigenvalues -- -0.40268 -0.36910 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03075 -0.01505 0.02234 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005657 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930461 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877193 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339822 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 0.841052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832238 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319900 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856822 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 0.833272 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843406 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830089 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610753 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612414 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838871 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 0.838984 Mulliken charges: 1 1 C -0.005657 2 C -0.345834 3 C 0.069539 4 C -0.021856 5 C 0.122807 6 C -0.339822 7 H 0.158948 8 H 0.136602 9 H 0.167762 10 C -0.357975 11 C -0.319900 12 H 0.143178 13 H 0.166728 14 H 0.156594 15 S 1.169911 16 O -0.610753 17 O -0.612414 18 H 0.161129 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130945 2 C -0.178072 3 C 0.069539 4 C -0.021856 5 C 0.265985 6 C -0.173094 10 C -0.038011 11 C -0.002177 15 S 1.169911 16 O -0.610753 17 O -0.612414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0773 Z= 1.4834 Tot= 1.9341 N-N= 3.495591371495D+02 E-N=-6.274517742065D+02 KE=-3.453946619394D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|XL6813|27-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,-1.0173405378,1.0060115958,0.0058700612|C,-1.157397683 6,-0.3694590326,0.1195471532|C,-0.1634893191,-1.1444249597,0.894272084 2|C,0.5209027147,-0.3925722817,1.979347157|C,0.0909031064,1.0228926145 ,2.1368015395|C,-0.3669349508,1.7289655546,1.0268776637|H,0.8219851729 ,-3.025540788,1.1428201965|H,-1.5087322912,1.5473444931,-0.8031553739| H,-1.7386931538,-0.9281634461,-0.6146274452|C,0.0990178483,-2.42831424 1,0.6078656031|C,1.4711192786,-0.9109098406,2.7692667132|H,0.409466883 3,1.5437199026,3.041837383|H,-0.3630748944,2.8133290754,1.014960735|H, 1.9569724529,-0.3573745827,3.5600191984|S,-2.5211827733,-0.3301145154, 2.0035206128|O,-1.6454450814,0.5469746075,2.7966750606|O,-2.8718990744 ,-1.7011525875,2.1813652907|H,1.8292361005,-1.9276944757,2.6816662441| H,-0.4003934176,-2.9743891825,-0.1788169972||Version=EM64W-G09RevD.01| State=1-A|HF=0.0095354|RMSD=7.406e-009|RMSF=1.705e-005|Dipole=0.272752 2,0.4140378,-0.577212|PG=C01 [X(C8H8O2S1)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 10:47:33 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=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0173405378,1.0060115958,0.0058700612 C,0,-1.1573976836,-0.3694590326,0.1195471532 C,0,-0.1634893191,-1.1444249597,0.8942720842 C,0,0.5209027147,-0.3925722817,1.979347157 C,0,0.0909031064,1.0228926145,2.1368015395 C,0,-0.3669349508,1.7289655546,1.0268776637 H,0,0.8219851729,-3.025540788,1.1428201965 H,0,-1.5087322912,1.5473444931,-0.8031553739 H,0,-1.7386931538,-0.9281634461,-0.6146274452 C,0,0.0990178483,-2.428314241,0.6078656031 C,0,1.4711192786,-0.9109098406,2.7692667132 H,0,0.4094668833,1.5437199026,3.041837383 H,0,-0.3630748944,2.8133290754,1.014960735 H,0,1.9569724529,-0.3573745827,3.5600191984 S,0,-2.5211827733,-0.3301145154,2.0035206128 O,0,-1.6454450814,0.5469746075,2.7966750606 O,0,-2.8718990744,-1.7011525875,2.1813652907 H,0,1.8292361005,-1.9276944757,2.6816662441 H,0,-0.4003934176,-2.9743891825,-0.1788169972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.9175 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7099 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4993 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3783 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6351 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4418 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2524 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.245 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4026 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3459 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1684 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1226 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7048 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5365 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2137 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 93.555 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9761 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 95.877 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.5869 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9516 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4229 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9622 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.6924 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.2961 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5078 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.4157 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.0764 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.6988 calculate D2E/DX2 analytically ! ! A29 A(5,16,15) 120.0897 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1595 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2342 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 159.2578 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.6515 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2828 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.0386 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.3834 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.6277 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.2548 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -151.8477 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.2282 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.6693 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7955 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4658 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.8785 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.6172 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.4616 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -1.1344 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.4334 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 179.8374 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.387 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.5628 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 69.4206 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 149.9018 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.1484 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) -111.2906 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5312 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 0.3498 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.2464 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -178.8727 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.4977 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -158.7988 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1034 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -66.9701 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) 103.7334 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,15) -55.9738 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,15) 64.2204 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,15) -173.7783 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,5) 105.6738 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 -1.017341 1.006012 0.005870 2 6 0 -1.157398 -0.369459 0.119547 3 6 0 -0.163489 -1.144425 0.894272 4 6 0 0.520903 -0.392572 1.979347 5 6 0 0.090903 1.022893 2.136802 6 6 0 -0.366935 1.728966 1.026878 7 1 0 0.821985 -3.025541 1.142820 8 1 0 -1.508732 1.547344 -0.803155 9 1 0 -1.738693 -0.928163 -0.614627 10 6 0 0.099018 -2.428314 0.607866 11 6 0 1.471119 -0.910910 2.769267 12 1 0 0.409467 1.543720 3.041837 13 1 0 -0.363075 2.813329 1.014961 14 1 0 1.956972 -0.357375 3.560019 15 16 0 -2.521183 -0.330115 2.003521 16 8 0 -1.645445 0.546975 2.796675 17 8 0 -2.871899 -1.701153 2.181365 18 1 0 1.829236 -1.927694 2.681666 19 1 0 -0.400393 -2.974389 -0.178817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478447 1.479400 0.000000 4 C 2.866503 2.505211 1.486964 0.000000 5 C 2.401949 2.750675 2.511147 1.487694 0.000000 6 C 1.410016 2.418980 2.883634 2.489252 1.392870 7 H 4.574843 3.466960 2.138114 2.779020 4.232292 8 H 1.090426 2.156143 3.454933 3.952849 3.387806 9 H 2.155551 1.090444 2.191989 3.481571 3.837239 10 C 3.661045 2.460878 1.341384 2.490621 3.774724 11 C 4.183704 3.771377 2.498415 1.339984 2.458577 12 H 3.397353 3.828198 3.488042 2.211454 1.091711 13 H 2.170881 3.400420 3.964621 3.462551 2.161084 14 H 4.830873 4.640721 3.496000 2.135898 2.722664 15 S 2.835028 2.326116 2.729881 3.042823 2.944722 16 O 2.897209 2.871420 2.945533 2.498767 1.917508 17 O 3.937119 2.993997 3.049924 3.642018 4.024998 18 H 4.885644 4.232320 2.789130 2.135788 3.467657 19 H 4.032161 2.729054 2.134576 3.488873 4.645613 6 7 8 9 10 6 C 0.000000 7 H 4.902275 0.000000 8 H 2.164650 5.489111 0.000000 9 H 3.411245 3.747624 2.493304 0.000000 10 C 4.204243 1.079601 4.514610 2.668731 0.000000 11 C 3.658320 2.745609 5.261628 4.664111 2.976043 12 H 2.167297 4.965338 4.296914 4.908618 4.668796 13 H 1.084436 5.959288 2.494152 4.306582 5.277697 14 H 4.021215 3.774938 5.888663 5.604589 4.056599 15 S 3.135989 4.379829 3.525243 2.797258 3.635347 16 O 2.482715 4.646107 3.738744 3.717756 4.084897 17 O 4.401522 4.059232 4.617177 3.114361 3.439624 18 H 4.575222 2.141931 5.946588 4.959308 2.746803 19 H 4.855550 1.800986 4.697264 2.483549 1.080037 11 12 13 14 15 11 C 0.000000 12 H 2.688235 0.000000 13 H 4.506863 2.513356 0.000000 14 H 1.080622 2.505483 4.681165 0.000000 15 S 4.106357 3.630160 3.939025 4.741024 0.000000 16 O 3.440807 2.297013 3.155209 3.791827 1.471494 17 O 4.453304 4.694355 5.294832 5.198502 1.426316 18 H 1.081560 3.767783 5.482831 1.803808 4.683833 19 H 4.056070 5.607299 5.909668 5.136617 4.031443 16 17 18 19 16 O 0.000000 17 O 2.633794 0.000000 18 H 4.267391 4.733106 0.000000 19 H 4.775323 3.646907 3.774809 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 -0.216461 -1.282768 1.585660 2 6 0 -0.270276 0.097422 1.456678 3 6 0 0.775367 0.801062 0.681987 4 6 0 1.419879 -0.003325 -0.389753 5 6 0 0.904266 -1.391121 -0.536035 6 6 0 0.395448 -2.055522 0.577411 7 1 0 1.877185 2.614874 0.421948 8 1 0 -0.746357 -1.783927 2.396264 9 1 0 -0.821264 0.698882 2.180367 10 6 0 1.114721 2.069287 0.957226 11 6 0 2.406144 0.446729 -1.177340 12 1 0 1.196635 -1.940382 -1.433067 13 1 0 0.332097 -3.137858 0.600546 14 1 0 2.862611 -0.144283 -1.958420 15 16 0 -1.619979 0.122119 -0.437657 16 8 0 -0.794393 -0.815935 -1.214677 17 8 0 -1.883846 1.510214 -0.632443 18 1 0 2.825852 1.440320 -1.097368 19 1 0 0.644290 2.653647 1.734205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956225 1.1017377 0.9363788 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 349.5591371495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\opt fre xl6813_endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542721851E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16843 -1.10721 -1.07133 -1.01434 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60122 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44350 -0.43330 -0.42620 Alpha occ. eigenvalues -- -0.40268 -0.36910 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03075 -0.01505 0.02234 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005657 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930461 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877193 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339822 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 0.841052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832238 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319900 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856822 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 0.833272 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843406 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830089 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610753 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612414 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838871 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 0.838984 Mulliken charges: 1 1 C -0.005657 2 C -0.345834 3 C 0.069539 4 C -0.021856 5 C 0.122807 6 C -0.339822 7 H 0.158948 8 H 0.136602 9 H 0.167762 10 C -0.357975 11 C -0.319900 12 H 0.143178 13 H 0.166728 14 H 0.156594 15 S 1.169911 16 O -0.610753 17 O -0.612414 18 H 0.161129 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130945 2 C -0.178072 3 C 0.069539 4 C -0.021856 5 C 0.265985 6 C -0.173094 10 C -0.038011 11 C -0.002177 15 S 1.169911 16 O -0.610753 17 O -0.612414 APT charges: 1 1 C 0.316100 2 C -0.604895 3 C 0.124489 4 C -0.021211 5 C 0.317629 6 C -0.749301 7 H 0.158401 8 H 0.156103 9 H 0.180099 10 C -0.441832 11 C -0.384274 12 H 0.142601 13 H 0.217136 14 H 0.211943 15 S 1.197318 16 O -0.518532 17 O -0.678084 18 H 0.162706 19 H 0.213610 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472203 2 C -0.424796 3 C 0.124489 4 C -0.021211 5 C 0.460230 6 C -0.532166 10 C -0.069821 11 C -0.009625 15 S 1.197318 16 O -0.518532 17 O -0.678084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0773 Z= 1.4834 Tot= 1.9341 N-N= 3.495591371495D+02 E-N=-6.274517742117D+02 KE=-3.453946619422D+01 Exact polarizability: 93.887 -11.241 130.086 -19.067 6.211 92.170 Approx polarizability: 69.786 -17.954 123.297 -17.770 5.496 75.193 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 --- -483.0746 -1.9272 -1.8022 -0.2657 0.0234 0.3002 Low frequencies --- 0.5845 53.3999 97.6339 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9173485 14.0210508 46.6354016 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 -- -483.0746 53.3999 97.6339 Red. masses -- 9.3164 4.0858 6.4740 Frc consts -- 1.2809 0.0069 0.0364 IR Inten -- 36.8276 0.2385 1.9960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 2 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 3 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 4 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 5 6 0.45 -0.19 0.24 0.02 0.00 0.06 0.02 0.01 0.03 6 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 7 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.15 0.24 8 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 9 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 10 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 11 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 12 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 13 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 14 1 0.03 0.01 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 15 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 16 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 17 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 18 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 19 1 0.01 -0.01 0.00 0.21 -0.11 0.28 0.38 -0.05 0.17 4 5 6 A A A Frequencies -- 146.6691 181.2778 222.2373 Red. masses -- 6.8108 10.3128 5.5528 Frc consts -- 0.0863 0.1997 0.1616 IR Inten -- 5.2165 0.3184 14.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.04 0.12 -0.16 0.09 0.03 0.02 0.09 2 6 0.06 0.01 0.00 0.11 -0.14 0.15 0.22 0.03 0.28 3 6 0.04 0.04 0.01 0.02 -0.10 0.08 0.06 0.05 0.12 4 6 0.01 0.07 -0.03 -0.01 -0.07 0.04 -0.08 0.05 0.04 5 6 -0.04 0.09 -0.12 -0.04 -0.06 0.00 -0.22 0.10 -0.07 6 6 0.08 0.05 -0.10 0.03 -0.12 0.01 -0.22 0.05 -0.09 7 1 0.16 -0.01 0.17 -0.23 0.02 -0.13 -0.11 0.12 -0.20 8 1 0.18 -0.04 -0.03 0.20 -0.18 0.12 0.07 0.00 0.10 9 1 0.07 -0.03 0.04 0.18 -0.20 0.24 0.30 0.02 0.34 10 6 0.14 -0.02 0.13 -0.12 -0.04 -0.03 0.03 0.10 -0.01 11 6 0.20 0.00 0.17 -0.11 -0.03 -0.06 -0.06 0.00 0.04 12 1 -0.12 0.16 -0.19 -0.07 -0.04 -0.02 -0.19 0.12 -0.08 13 1 0.10 0.04 -0.13 0.04 -0.12 -0.03 -0.38 0.06 -0.21 14 1 0.24 0.01 0.18 -0.18 0.00 -0.12 -0.17 0.02 -0.03 15 16 -0.14 -0.01 0.08 0.14 0.21 0.03 0.05 -0.10 -0.05 16 8 -0.25 -0.14 0.13 0.14 0.14 0.12 0.04 -0.02 -0.16 17 8 0.00 -0.03 -0.33 -0.39 0.03 -0.39 0.05 -0.11 -0.04 18 1 0.32 -0.06 0.32 -0.13 -0.02 -0.09 0.07 -0.06 0.13 19 1 0.21 -0.07 0.21 -0.11 -0.05 -0.02 0.15 0.11 0.04 7 8 9 A A A Frequencies -- 252.7964 296.5784 327.8656 Red. masses -- 4.6286 11.4137 3.0713 Frc consts -- 0.1743 0.5915 0.1945 IR Inten -- 13.9474 40.5827 16.2989 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 0.01 -0.11 0.02 -0.04 0.03 2 6 -0.02 -0.02 0.03 0.03 0.02 0.01 -0.01 -0.03 0.04 3 6 -0.10 0.01 -0.03 0.02 0.02 0.01 -0.02 -0.06 0.02 4 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 -0.01 -0.05 0.02 5 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 -0.03 -0.01 6 6 0.18 0.01 0.12 -0.07 0.00 -0.07 0.02 -0.03 0.03 7 1 -0.01 -0.02 0.12 0.01 0.01 -0.12 0.20 -0.27 -0.37 8 1 0.47 -0.01 0.30 -0.29 0.01 -0.22 0.05 -0.05 0.04 9 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.00 -0.03 0.04 10 6 0.00 -0.04 0.10 0.04 0.03 -0.06 0.16 -0.06 -0.19 11 6 0.00 -0.11 0.05 0.00 0.15 0.10 -0.04 0.19 0.12 12 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 -0.04 -0.03 -0.02 13 1 0.38 0.01 0.24 -0.13 0.00 -0.10 0.06 -0.03 0.04 14 1 0.02 -0.18 0.11 0.11 0.27 0.07 0.10 0.40 0.06 15 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 -0.09 0.00 -0.06 16 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 0.08 0.03 0.07 17 8 -0.02 0.07 0.10 -0.20 0.04 0.21 0.02 0.03 0.01 18 1 0.11 -0.16 0.08 -0.05 0.16 0.27 -0.21 0.25 0.31 19 1 0.07 -0.11 0.20 0.10 0.06 -0.04 0.32 0.15 -0.26 10 11 12 A A A Frequencies -- 334.9842 401.4686 427.4960 Red. masses -- 7.2732 2.5838 3.0185 Frc consts -- 0.4809 0.2454 0.3250 IR Inten -- 72.0532 0.0324 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 2 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 3 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.16 -0.04 0.16 4 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 5 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 6 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 7 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 8 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.06 9 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 10 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 11 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.05 0.02 -0.01 12 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 13 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 14 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 15 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 16 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 17 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 18 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 19 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3314 490.9779 550.1001 Red. masses -- 2.7452 3.6164 3.3707 Frc consts -- 0.3353 0.5136 0.6010 IR Inten -- 7.1793 3.2504 3.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 3 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 4 6 -0.02 0.00 0.13 0.11 0.12 0.01 -0.07 -0.10 0.01 5 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 6 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 7 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.30 8 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 9 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 -0.02 0.13 0.17 10 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 11 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 12 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 13 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 -0.01 0.13 0.07 14 1 0.01 -0.21 0.20 -0.05 -0.19 -0.08 -0.31 0.09 -0.21 15 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 16 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 19 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 16 17 18 A A A Frequencies -- 596.8037 603.7591 720.9614 Red. masses -- 1.1847 1.4057 3.5497 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4508 5.3356 5.5829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.01 0.05 -0.03 0.02 -0.02 0.07 2 6 0.06 -0.02 0.04 -0.03 0.05 0.03 -0.02 -0.03 -0.07 3 6 -0.02 0.02 -0.04 0.04 -0.05 0.06 0.22 -0.08 0.20 4 6 0.00 0.01 -0.01 0.05 -0.06 0.07 -0.23 0.09 -0.20 5 6 -0.05 0.02 0.00 -0.02 0.00 -0.07 0.07 -0.03 -0.02 6 6 0.02 -0.02 0.02 0.04 0.05 -0.02 -0.04 0.05 -0.02 7 1 0.43 -0.19 0.42 -0.21 0.07 -0.18 0.03 0.02 0.03 8 1 -0.11 -0.02 -0.05 -0.01 0.00 -0.07 0.06 -0.02 0.09 9 1 0.15 -0.03 0.12 -0.08 0.05 -0.02 -0.27 0.03 -0.31 10 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.03 -0.01 11 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.03 12 1 -0.08 0.02 -0.01 -0.13 0.04 -0.13 0.32 -0.15 0.14 13 1 0.13 -0.02 0.04 0.03 0.05 0.02 -0.10 0.05 -0.05 14 1 0.23 -0.09 0.20 0.37 -0.21 0.38 0.30 -0.16 0.31 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 0.12 -0.20 -0.48 0.21 -0.43 -0.06 0.00 0.00 19 1 -0.39 0.17 -0.36 0.12 -0.09 0.13 -0.30 0.17 -0.30 19 20 21 A A A Frequencies -- 779.3424 823.6213 840.7542 Red. masses -- 1.4033 5.1099 2.8430 Frc consts -- 0.5022 2.0423 1.1841 IR Inten -- 112.3370 0.7746 1.6259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 3 6 0.02 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 4 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 5 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 6 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 7 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 8 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 9 1 0.37 -0.02 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 11 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 12 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 13 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 14 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 15 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 17 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 18 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 19 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1114 916.8007 947.1603 Red. masses -- 2.6345 1.4187 1.5578 Frc consts -- 1.1376 0.7026 0.8234 IR Inten -- 6.6325 2.7745 7.8960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 3 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 4 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 5 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 6 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 7 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 8 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 9 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 10 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 11 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 12 1 -0.06 0.17 -0.04 -0.26 0.03 -0.10 -0.29 -0.09 -0.18 13 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 14 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 15 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 16 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 17 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 18 1 0.02 -0.01 -0.07 -0.09 0.00 0.12 0.42 -0.06 -0.45 19 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 25 26 27 A A A Frequencies -- 949.9091 980.5393 989.4318 Red. masses -- 1.5536 1.5748 1.5623 Frc consts -- 0.8259 0.8921 0.9011 IR Inten -- 4.4915 2.6468 47.8887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 5 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 6 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 7 1 -0.05 0.56 0.32 0.08 -0.21 -0.04 0.03 -0.05 0.00 8 1 0.23 -0.15 0.10 0.53 0.09 0.40 0.24 0.01 0.14 9 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 10 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 11 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 12 1 -0.16 0.02 -0.09 -0.31 0.15 -0.17 0.63 -0.27 0.35 13 1 -0.06 -0.03 -0.04 -0.06 0.00 -0.08 -0.39 0.01 -0.15 14 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 15 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 17 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 18 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 19 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 28 29 30 A A A Frequencies -- 1028.5604 1039.6142 1138.6174 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0441 102.8945 7.8921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 3 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 4 6 0.02 -0.01 0.02 -0.04 0.02 -0.04 -0.01 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 7 1 -0.45 0.19 -0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 8 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 9 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 10 6 0.11 -0.05 0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 11 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 12 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 13 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 14 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 18 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 19 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1805 1168.0768 1182.6666 Red. masses -- 1.4808 9.6056 1.0943 Frc consts -- 1.1462 7.7218 0.9018 IR Inten -- 32.0085 180.8661 7.8343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 3 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 4 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 0.02 -0.04 -0.08 0.09 0.00 0.02 0.01 0.00 -0.03 6 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 7 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 8 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 9 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 10 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 11 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 12 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 13 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 14 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 15 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 16 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 17 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 18 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 19 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9485 1305.8654 1328.8608 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6708 15.7708 19.1353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.04 0.02 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 0.05 0.05 -0.05 0.02 -0.03 -0.02 3 6 0.08 0.00 -0.08 -0.03 0.02 0.04 -0.06 -0.03 0.05 4 6 -0.01 -0.11 -0.06 -0.02 0.04 0.04 -0.02 -0.08 -0.02 5 6 -0.01 0.02 0.04 -0.02 -0.09 0.00 -0.01 0.01 0.04 6 6 0.00 0.02 0.01 -0.02 0.01 0.05 -0.01 0.04 0.01 7 1 0.01 -0.08 -0.06 0.06 -0.26 -0.19 -0.10 0.41 0.31 8 1 -0.02 0.04 0.02 0.13 -0.39 -0.15 0.02 0.01 -0.03 9 1 -0.30 -0.56 0.27 -0.05 -0.17 0.06 0.09 0.11 -0.08 10 6 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 -0.03 -0.02 11 6 -0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 12 1 0.25 0.55 -0.21 0.07 0.14 -0.10 0.06 0.16 -0.04 13 1 0.02 0.02 -0.02 0.19 -0.01 -0.40 0.02 0.03 -0.02 14 1 -0.11 -0.11 0.05 0.24 0.30 -0.09 0.25 0.34 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 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 -0.02 -0.08 0.19 -0.07 -0.23 0.32 -0.12 -0.40 19 1 0.08 0.13 -0.02 -0.24 -0.31 0.09 0.25 0.32 -0.11 37 38 39 A A A Frequencies -- 1344.5203 1371.1418 1433.9771 Red. masses -- 1.3760 2.4256 4.2648 Frc consts -- 1.4655 2.6868 5.1669 IR Inten -- 4.7831 26.3469 10.1604 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 2 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 3 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 4 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 6 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 7 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 8 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 9 1 0.05 0.13 -0.03 -0.22 -0.33 0.18 -0.17 -0.31 0.20 10 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 11 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 12 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 13 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 14 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.29 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 19 1 -0.23 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.1997 1600.3879 1761.1467 Red. masses -- 9.7063 8.6315 9.9169 Frc consts -- 12.7167 13.0253 18.1225 IR Inten -- 233.3670 50.8559 3.2690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 3 6 -0.02 0.02 0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 4 6 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 5 6 -0.21 -0.11 0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 6 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 7 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 8 1 0.06 0.01 0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 9 1 0.07 -0.28 0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 10 6 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 11 6 0.02 0.02 -0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 12 1 -0.09 -0.15 0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 13 1 0.07 0.00 0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 14 1 0.00 -0.03 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 15 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.09 -0.07 -0.02 -0.01 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 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 19 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6364 2723.0444 2728.1418 Red. masses -- 9.8023 1.0946 1.0950 Frc consts -- 18.0452 4.7818 4.8015 IR Inten -- 3.6564 37.0534 40.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.05 -0.05 0.05 0.04 -0.04 0.50 0.40 -0.33 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.03 9 1 -0.03 -0.01 0.03 -0.01 0.01 0.01 -0.06 0.07 0.08 10 6 0.05 0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 11 6 -0.39 -0.18 0.31 0.00 0.08 0.04 0.00 -0.01 0.00 12 1 0.07 0.09 -0.03 -0.04 0.08 0.13 0.00 0.00 0.00 13 1 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.11 0.17 0.20 0.30 -0.32 -0.48 -0.03 0.04 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 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 -0.09 -0.27 -0.03 -0.31 -0.65 -0.02 0.03 0.07 0.00 19 1 -0.07 0.02 0.08 0.03 -0.04 -0.05 0.26 -0.40 -0.47 46 47 48 A A A Frequencies -- 2736.1413 2743.3470 2753.0317 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1657 23.7370 127.2389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 8 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 9 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 0.48 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 13 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 14 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 19 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0473 2779.5161 2788.2677 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3334 220.5542 122.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.02 0.02 -0.01 0.22 0.16 -0.16 0.42 0.30 -0.30 8 1 0.10 0.10 -0.16 0.01 0.01 -0.01 -0.02 -0.02 0.04 9 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 11 6 -0.01 0.00 0.01 0.04 0.02 -0.04 -0.02 -0.01 0.02 12 1 -0.04 0.07 0.11 -0.01 0.02 0.04 0.01 -0.02 -0.03 13 1 0.05 0.94 -0.03 0.01 0.13 0.00 0.00 -0.08 0.00 14 1 0.05 -0.07 -0.09 -0.28 0.35 0.47 0.14 -0.18 -0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.11 0.01 -0.23 -0.54 -0.04 0.12 0.28 0.02 19 1 -0.01 0.01 0.01 -0.15 0.18 0.24 -0.28 0.35 0.47 ------------------- - 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 -- 1392.952911638.086111927.36240 X 0.99028 0.11567 -0.07722 Y -0.11416 0.99318 0.02373 Z 0.07943 -0.01468 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05288 0.04494 Rotational constants (GHZ): 1.29562 1.10174 0.93638 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.8 (Joules/Mol) 82.37042 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.83 140.47 211.02 260.82 319.75 (Kelvin) 363.72 426.71 471.72 481.97 577.62 615.07 655.12 706.41 791.47 858.67 868.67 1037.30 1121.30 1185.01 1209.66 1231.75 1319.07 1362.75 1366.71 1410.78 1423.57 1479.87 1495.77 1638.21 1649.10 1680.60 1701.59 1789.76 1878.85 1911.93 1934.46 1972.76 2063.17 2145.50 2302.60 2533.89 2543.23 3917.85 3925.18 3936.69 3947.06 3960.99 3986.91 3999.10 4011.69 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142464 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.670 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115804D-43 -43.936276 -101.167015 Total V=0 0.276433D+17 16.441591 37.858161 Vib (Bot) 0.180196D-57 -57.744255 -132.961061 Vib (Bot) 1 0.386991D+01 0.587700 1.353230 Vib (Bot) 2 0.210296D+01 0.322832 0.743348 Vib (Bot) 3 0.138381D+01 0.141076 0.324839 Vib (Bot) 4 0.110748D+01 0.044337 0.102089 Vib (Bot) 5 0.889218D+00 -0.050992 -0.117413 Vib (Bot) 6 0.771024D+00 -0.112932 -0.260036 Vib (Bot) 7 0.642466D+00 -0.192150 -0.442442 Vib (Bot) 8 0.570633D+00 -0.243643 -0.561009 Vib (Bot) 9 0.556058D+00 -0.254880 -0.586883 Vib (Bot) 10 0.443483D+00 -0.353123 -0.813095 Vib (Bot) 11 0.408375D+00 -0.388941 -0.895570 Vib (Bot) 12 0.374987D+00 -0.425984 -0.980865 Vib (Bot) 13 0.337417D+00 -0.471833 -1.086435 Vib (Bot) 14 0.285253D+00 -0.544770 -1.254380 Vib (Bot) 15 0.251021D+00 -0.600289 -1.382217 Vib (Bot) 16 0.246360D+00 -0.608430 -1.400961 Vib (V=0) 0.430142D+03 2.633612 6.064115 Vib (V=0) 1 0.440207D+01 0.643657 1.482076 Vib (V=0) 2 0.266159D+01 0.425141 0.978923 Vib (V=0) 3 0.197137D+01 0.294768 0.678728 Vib (V=0) 4 0.171512D+01 0.234295 0.539483 Vib (V=0) 5 0.152015D+01 0.181887 0.418810 Vib (V=0) 6 0.141895D+01 0.151968 0.349920 Vib (V=0) 7 0.131410D+01 0.118629 0.273154 Vib (V=0) 8 0.125870D+01 0.099921 0.230078 Vib (V=0) 9 0.124780D+01 0.096144 0.221380 Vib (V=0) 10 0.116834D+01 0.067569 0.155583 Vib (V=0) 11 0.114558D+01 0.059024 0.135909 Vib (V=0) 12 0.112499D+01 0.051149 0.117776 Vib (V=0) 13 0.110320D+01 0.042654 0.098215 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105947D+01 0.025091 0.057773 Vib (V=0) 16 0.105740D+01 0.024239 0.055812 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750697D+06 5.875465 13.528757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011331 0.000035916 0.000006273 2 6 -0.000016711 -0.000019106 0.000014840 3 6 0.000009878 -0.000007255 -0.000009048 4 6 0.000010153 -0.000014205 0.000011044 5 6 0.000003284 -0.000009276 0.000032002 6 6 -0.000039891 0.000009578 -0.000042563 7 1 -0.000000031 0.000001100 0.000000097 8 1 0.000003686 -0.000000518 -0.000001092 9 1 -0.000000660 0.000000784 0.000002111 10 6 0.000001253 0.000004487 0.000003520 11 6 -0.000007749 -0.000002572 -0.000002531 12 1 0.000003482 0.000007790 -0.000000418 13 1 0.000005398 -0.000000147 -0.000004135 14 1 -0.000000050 0.000000338 -0.000000176 15 16 -0.000028525 -0.000030410 -0.000050008 16 8 0.000049362 0.000023094 0.000038620 17 8 -0.000003310 0.000000928 0.000001772 18 1 -0.000001608 -0.000000623 -0.000000242 19 1 0.000000708 0.000000098 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050008 RMS 0.000017047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062519 RMS 0.000010809 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 --- -0.07504 0.00215 0.01082 0.01161 0.01250 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02976 0.04214 0.04429 0.04713 Eigenvalues --- 0.05450 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15127 0.16089 Eigenvalues --- 0.18493 0.22373 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27045 0.27600 0.27924 0.28068 Eigenvalues --- 0.28531 0.36634 0.37092 0.39170 0.44806 Eigenvalues --- 0.50192 0.53861 0.62497 0.75608 0.76644 Eigenvalues --- 0.81670 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 -0.76454 0.23261 0.18914 -0.18345 -0.16944 D3 R10 R1 D31 D10 1 -0.16459 0.16233 0.15565 0.15018 0.14111 Angle between quadratic step and forces= 81.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069545 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00003 0.00000 0.00001 0.00001 2.62153 R2 2.66454 -0.00002 0.00000 -0.00001 -0.00001 2.66454 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80996 0.00000 0.00000 0.00002 0.00002 2.80997 R7 2.53485 -0.00001 0.00000 -0.00001 -0.00001 2.53484 R8 2.81133 0.00001 0.00000 -0.00001 -0.00001 2.81132 R9 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00004 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62356 -0.00002 0.00000 0.00068 0.00068 3.62425 R13 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78072 0.00006 0.00000 0.00007 0.00007 2.78079 R19 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 A1 2.08933 0.00000 0.00000 -0.00003 -0.00003 2.08930 A2 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.08803 0.00000 0.00000 -0.00005 -0.00005 2.08798 A5 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01140 0.00000 0.00000 0.00003 0.00003 2.01144 A8 2.11888 0.00001 0.00000 -0.00001 -0.00001 2.11887 A9 2.15279 -0.00001 0.00000 -0.00002 -0.00002 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16635 0.00000 0.00000 -0.00005 -0.00005 2.16630 A12 2.10670 0.00001 0.00000 0.00005 0.00005 2.10675 A13 2.08630 0.00000 0.00000 0.00016 0.00016 2.08647 A14 2.04576 0.00000 0.00000 0.00003 0.00003 2.04579 A15 1.63284 -0.00001 0.00000 -0.00049 -0.00049 1.63235 A16 2.11143 0.00000 0.00000 -0.00009 -0.00009 2.11134 A17 1.67337 -0.00001 0.00000 0.00003 0.00003 1.67340 A18 1.66831 0.00001 0.00000 0.00010 0.00010 1.66841 A19 2.05864 0.00000 0.00000 0.00008 0.00008 2.05872 A20 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A21 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A22 2.15884 0.00000 0.00000 -0.00001 -0.00001 2.15883 A23 2.15192 0.00000 0.00000 0.00001 0.00001 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09596 -0.00003 0.00000 -0.00013 -0.00013 2.09583 D1 -0.49148 0.00000 0.00000 -0.00008 -0.00008 -0.49156 D2 3.04096 0.00000 0.00000 -0.00001 -0.00001 3.04095 D3 2.77957 0.00000 0.00000 -0.00013 -0.00013 2.77944 D4 0.02882 0.00000 0.00000 -0.00006 -0.00006 0.02877 D5 -0.02239 0.00000 0.00000 0.00006 0.00006 -0.02233 D6 -3.00264 0.00000 0.00000 -0.00020 -0.00020 -3.00284 D7 2.99120 0.00000 0.00000 0.00011 0.00011 2.99131 D8 0.01095 0.00000 0.00000 -0.00015 -0.00015 0.01080 D9 0.47569 0.00001 0.00000 0.00057 0.00057 0.47625 D10 -2.65024 0.00000 0.00000 0.00061 0.00061 -2.64963 D11 -3.04086 0.00000 0.00000 0.00050 0.00050 -3.04035 D12 0.11640 0.00000 0.00000 0.00055 0.00055 0.11695 D13 0.01388 0.00000 0.00000 -0.00094 -0.00094 0.01294 D14 -3.11482 -0.00001 0.00000 -0.00121 -0.00121 -3.11602 D15 3.13947 0.00000 0.00000 -0.00099 -0.00099 3.13848 D16 0.01077 0.00000 0.00000 -0.00125 -0.00125 0.00952 D17 3.13220 0.00000 0.00000 -0.00011 -0.00011 3.13208 D18 -0.01980 0.00000 0.00000 -0.00005 -0.00005 -0.01985 D19 0.00756 0.00000 0.00000 -0.00006 -0.00006 0.00750 D20 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D21 -0.51290 0.00000 0.00000 0.00095 0.00095 -0.51195 D22 2.92452 0.00000 0.00000 0.00058 0.00058 2.92510 D23 1.21162 -0.00001 0.00000 0.00072 0.00072 1.21234 D24 2.61628 0.00001 0.00000 0.00120 0.00120 2.61748 D25 -0.22948 0.00000 0.00000 0.00083 0.00083 -0.22865 D26 -1.94239 -0.00001 0.00000 0.00097 0.00097 -1.94142 D27 -3.13341 0.00000 0.00000 0.00005 0.00005 -3.13336 D28 0.00610 0.00000 0.00000 0.00001 0.00001 0.00612 D29 0.02175 0.00000 0.00000 -0.00023 -0.00023 0.02153 D30 -3.12192 0.00000 0.00000 -0.00026 -0.00026 -3.12218 D31 0.53229 0.00000 0.00000 -0.00047 -0.00047 0.53181 D32 -2.77156 0.00000 0.00000 -0.00021 -0.00021 -2.77177 D33 -2.91651 0.00000 0.00000 -0.00007 -0.00007 -2.91657 D34 0.06283 0.00000 0.00000 0.00019 0.00019 0.06303 D35 -1.16885 0.00001 0.00000 0.00005 0.00005 -1.16880 D36 1.81049 0.00001 0.00000 0.00031 0.00031 1.81080 D37 -0.97693 -0.00001 0.00000 -0.00058 -0.00058 -0.97750 D38 1.12086 -0.00001 0.00000 -0.00048 -0.00048 1.12037 D39 -3.03300 -0.00001 0.00000 -0.00055 -0.00055 -3.03355 D40 1.84436 0.00001 0.00000 0.00059 0.00059 1.84495 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 10:47:39 2017.