Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3376. 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 23-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3 \endo_TS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.56061 -1.10006 0.27603 C 1.50498 -1.38977 -0.52114 C 0.52541 -0.37156 -0.89454 C 0.72656 0.97711 -0.37828 C 1.8628 1.216 0.50155 C 2.74643 0.23504 0.80432 H -0.80198 -1.73913 -1.8808 H 3.29532 -1.85829 0.54666 H 1.35052 -2.3931 -0.91593 C -0.60783 -0.71824 -1.58484 C -0.21403 1.95771 -0.58571 H 1.97916 2.22499 0.89799 H 3.60507 0.41368 1.44725 H -0.91354 1.95016 -1.41579 O -1.75998 1.13194 0.3777 S -2.06913 -0.28674 0.31121 O -1.81863 -1.34933 1.22284 H -0.1913 2.89737 -0.0455 H -1.21793 -0.00615 -2.12195 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4478 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4614 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.458 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3715 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4568 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3745 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3545 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0805 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1454 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4535 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4223 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5214 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6711 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5924 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3985 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0088 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4852 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4206 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2381 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8007 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5231 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6716 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0387 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2857 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1684 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9415 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.889 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.6795 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.3742 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6443 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4622 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.3055 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.9244 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.6144 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 97.7037 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 123.0495 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 114.7038 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.4844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8339 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3961 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4535 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3164 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2015 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4364 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9248 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2869 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1361 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1255 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6435 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.0949 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6587 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1019 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.5085 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.9347 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.7958 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -162.2869 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.7655 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 24.7434 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3464 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.3783 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8113 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9133 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.192 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.782 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.9786 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.5375 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.4885 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.2919 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4217 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9551 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3336 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2897 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -40.1709 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.4273 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 101.0006 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.1961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560605 -1.100057 0.276033 2 6 0 1.504980 -1.389766 -0.521138 3 6 0 0.525409 -0.371560 -0.894537 4 6 0 0.726563 0.977107 -0.378279 5 6 0 1.862803 1.215999 0.501554 6 6 0 2.746432 0.235042 0.804319 7 1 0 -0.801983 -1.739130 -1.880795 8 1 0 3.295319 -1.858285 0.546656 9 1 0 1.350519 -2.393102 -0.915933 10 6 0 -0.607831 -0.718237 -1.584837 11 6 0 -0.214034 1.957711 -0.585707 12 1 0 1.979162 2.224992 0.897986 13 1 0 3.605073 0.413684 1.447250 14 1 0 -0.913541 1.950159 -1.415793 15 8 0 -1.759981 1.131940 0.377699 16 16 0 -2.069126 -0.286743 0.311206 17 8 0 -1.818626 -1.349325 1.222841 18 1 0 -0.191296 2.897367 -0.045496 19 1 0 -1.217932 -0.006146 -2.121947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354163 0.000000 3 C 2.458244 1.461414 0.000000 4 C 2.847182 2.495682 1.458042 0.000000 5 C 2.429383 2.822047 2.501607 1.456783 0.000000 6 C 1.447794 2.436809 2.861297 2.455416 1.354527 7 H 4.045654 2.700519 2.145908 3.460051 4.637829 8 H 1.089932 2.136588 3.458293 3.936173 3.391955 9 H 2.134726 1.089222 2.183551 3.469395 3.911178 10 C 3.694267 2.458938 1.371471 2.471959 3.768067 11 C 4.217957 3.763613 2.463261 1.374530 2.458765 12 H 3.432325 3.912191 3.473992 2.180613 1.090305 13 H 2.180384 3.396671 3.947772 3.454826 2.138587 14 H 4.922985 4.219568 2.780767 2.170992 3.453013 15 O 4.864115 4.222189 3.016969 2.603532 3.625875 16 S 4.700758 3.831930 2.862276 3.144612 4.213613 17 O 4.487343 3.753592 3.306632 3.801823 4.544674 18 H 4.863717 4.634986 3.452596 2.154207 2.710274 19 H 4.606983 3.448368 2.163169 2.790739 4.226976 6 7 8 9 10 6 C 0.000000 7 H 4.868104 0.000000 8 H 2.179377 4.763885 0.000000 9 H 3.437293 2.447836 2.491474 0.000000 10 C 4.227042 1.080513 4.591029 2.662281 0.000000 11 C 3.696501 3.961006 5.306565 4.635348 2.883407 12 H 2.134802 5.583069 4.304515 5.001228 4.638916 13 H 1.087445 5.927279 2.463506 4.306471 5.312566 14 H 4.611499 3.720151 6.005827 4.923387 2.691165 15 O 4.614563 3.776453 5.875887 4.875922 2.932943 16 S 4.868780 2.918895 5.594859 4.199594 2.432396 17 O 4.850272 3.289083 5.183503 3.963244 3.122075 18 H 4.054677 5.023780 5.926496 5.578881 3.951666 19 H 4.933294 1.798444 5.560692 3.707960 1.080641 11 12 13 14 15 11 C 0.000000 12 H 2.661370 0.000000 13 H 4.593747 2.495218 0.000000 14 H 1.085546 3.714409 5.565577 0.000000 15 O 2.000000 3.930223 5.517575 2.145357 0.000000 16 S 3.046866 4.800183 5.829042 3.053135 1.453497 17 O 4.096590 5.225368 5.707457 4.320667 2.621904 18 H 1.084112 2.460312 4.775918 1.815642 2.399291 19 H 2.687858 4.931469 6.014715 2.102008 2.799515 16 17 18 19 16 S 0.000000 17 O 1.422290 0.000000 18 H 3.713763 4.721364 0.000000 19 H 2.592971 3.654117 3.714299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560605 -1.100057 -0.276033 2 6 0 -1.504980 -1.389766 0.521138 3 6 0 -0.525409 -0.371560 0.894537 4 6 0 -0.726563 0.977107 0.378279 5 6 0 -1.862803 1.215999 -0.501554 6 6 0 -2.746432 0.235042 -0.804319 7 1 0 0.801983 -1.739130 1.880795 8 1 0 -3.295319 -1.858285 -0.546656 9 1 0 -1.350519 -2.393102 0.915933 10 6 0 0.607831 -0.718237 1.584837 11 6 0 0.214034 1.957711 0.585707 12 1 0 -1.979162 2.224992 -0.897986 13 1 0 -3.605073 0.413684 -1.447250 14 1 0 0.913541 1.950159 1.415793 15 8 0 1.759981 1.131940 -0.377699 16 16 0 2.069126 -0.286743 -0.311206 17 8 0 1.818626 -1.349325 -1.222841 18 1 0 0.191296 2.897367 0.045496 19 1 0 1.217932 -0.006146 2.121947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6467275 0.8042450 0.6937631 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 340.9769358030 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) = -0.469487826899E-02 A.U. after 22 cycles NFock= 21 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=5.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.33D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.93D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.33D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.84D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.09D-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 -- -1.17071 -1.09812 -1.08562 -1.01295 -0.98641 Alpha occ. eigenvalues -- -0.90015 -0.84340 -0.77069 -0.75004 -0.71337 Alpha occ. eigenvalues -- -0.63062 -0.60848 -0.58862 -0.56835 -0.54633 Alpha occ. eigenvalues -- -0.53627 -0.52417 -0.51759 -0.50932 -0.49374 Alpha occ. eigenvalues -- -0.47817 -0.45304 -0.44471 -0.43156 -0.42771 Alpha occ. eigenvalues -- -0.39649 -0.37481 -0.34356 -0.30762 Alpha virt. eigenvalues -- -0.02932 -0.01482 0.01875 0.03401 0.04589 Alpha virt. eigenvalues -- 0.09515 0.10329 0.14465 0.14656 0.16311 Alpha virt. eigenvalues -- 0.17288 0.18529 0.19005 0.19634 0.20912 Alpha virt. eigenvalues -- 0.21069 0.21314 0.21661 0.21776 0.22617 Alpha virt. eigenvalues -- 0.22841 0.22979 0.23732 0.28046 0.29025 Alpha virt. eigenvalues -- 0.29554 0.30210 0.33186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.244455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.805805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167758 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072281 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215550 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.828811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858877 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839880 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.532300 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.077911 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858842 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.847309 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853278 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.626285 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.823697 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.602336 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854088 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.830872 Mulliken charges: 1 1 C -0.059664 2 C -0.244455 3 C 0.194195 4 C -0.167758 5 C -0.072281 6 C -0.215550 7 H 0.171189 8 H 0.141123 9 H 0.160120 10 C -0.532300 11 C -0.077911 12 H 0.141158 13 H 0.152691 14 H 0.146722 15 O -0.626285 16 S 1.176303 17 O -0.602336 18 H 0.145912 19 H 0.169128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081459 2 C -0.084335 3 C 0.194195 4 C -0.167758 5 C 0.068877 6 C -0.062859 10 C -0.191983 11 C 0.214723 15 O -0.626285 16 S 1.176303 17 O -0.602336 APT charges: 1 1 C -0.059664 2 C -0.244455 3 C 0.194195 4 C -0.167758 5 C -0.072281 6 C -0.215550 7 H 0.171189 8 H 0.141123 9 H 0.160120 10 C -0.532300 11 C -0.077911 12 H 0.141158 13 H 0.152691 14 H 0.146722 15 O -0.626285 16 S 1.176303 17 O -0.602336 18 H 0.145912 19 H 0.169128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081459 2 C -0.084335 3 C 0.194195 4 C -0.167758 5 C 0.068877 6 C -0.062859 10 C -0.191983 11 C 0.214723 15 O -0.626285 16 S 1.176303 17 O -0.602336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0969 Y= 1.4759 Z= 2.1756 Tot= 2.6308 N-N= 3.409769358030D+02 E-N=-6.105369955160D+02 KE=-3.440102308631D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.943 4.644 122.118 18.952 2.353 54.305 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 0.000008806 0.000018055 0.000003224 2 6 0.000025906 -0.000021171 0.000011566 3 6 -0.000057297 0.000047800 -0.000015382 4 6 -0.000022128 -0.000014003 -0.000035354 5 6 -0.000047111 0.000098520 0.000000838 6 6 0.000051632 -0.000068963 0.000018409 7 1 0.000007216 0.000010389 0.000013474 8 1 -0.000005088 -0.000009297 -0.000006097 9 1 0.000011504 -0.000006844 0.000011548 10 6 -0.003259585 0.000906990 0.004204142 11 6 0.001168594 0.000499230 -0.000599870 12 1 0.000027690 -0.000005693 0.000010415 13 1 -0.000005239 0.000010167 -0.000002171 14 1 -0.000056383 0.000014124 -0.000029537 15 8 -0.001120062 -0.000540457 0.000683394 16 16 0.003293546 -0.001030920 -0.004235570 17 8 -0.000022033 0.000022502 0.000014177 18 1 0.000008796 0.000011143 -0.000022436 19 1 -0.000008763 0.000058427 -0.000024770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235570 RMS 0.001051333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011762777 RMS 0.002647397 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07240 0.00663 0.00810 0.00884 0.01103 Eigenvalues --- 0.01650 0.01660 0.01970 0.02248 0.02307 Eigenvalues --- 0.02431 0.02625 0.02863 0.03035 0.03302 Eigenvalues --- 0.03661 0.06269 0.07388 0.07790 0.08525 Eigenvalues --- 0.09307 0.10300 0.10765 0.10942 0.11160 Eigenvalues --- 0.11237 0.13568 0.14821 0.14939 0.16471 Eigenvalues --- 0.18595 0.19867 0.24223 0.26263 0.26320 Eigenvalues --- 0.26814 0.27172 0.27476 0.27936 0.28064 Eigenvalues --- 0.28921 0.40341 0.41128 0.42621 0.45612 Eigenvalues --- 0.48594 0.56129 0.64016 0.67021 0.70505 Eigenvalues --- 0.78669 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.64976 0.29856 -0.28533 -0.23683 0.22673 R19 R18 R7 A29 R9 1 0.19705 -0.16517 0.15398 -0.14022 0.13061 RFO step: Lambda0=1.213261156D-03 Lambda=-2.72399882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04890524 RMS(Int)= 0.00115369 Iteration 2 RMS(Cart)= 0.00197509 RMS(Int)= 0.00030105 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00030104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55900 0.00033 0.00000 -0.00074 -0.00074 2.55826 R2 2.73593 0.00057 0.00000 0.00223 0.00223 2.73816 R3 2.05967 0.00000 0.00000 0.00034 0.00034 2.06001 R4 2.76167 -0.00018 0.00000 -0.00086 -0.00086 2.76081 R5 2.05833 0.00000 0.00000 0.00078 0.00078 2.05911 R6 2.75530 -0.00253 0.00000 0.00579 0.00579 2.76109 R7 2.59170 0.00034 0.00000 0.00423 0.00423 2.59593 R8 2.75292 -0.00028 0.00000 0.00680 0.00680 2.75972 R9 2.59749 -0.00234 0.00000 -0.01427 -0.01427 2.58322 R10 2.55969 0.00033 0.00000 -0.00242 -0.00242 2.55726 R11 2.06038 0.00000 0.00000 0.00015 0.00015 2.06053 R12 2.05497 0.00000 0.00000 0.00081 0.00081 2.05578 R13 2.04187 -0.00001 0.00000 0.00376 0.00376 2.04563 R14 2.04211 0.00006 0.00000 0.00585 0.00585 2.04797 R15 2.05138 -0.00019 0.00000 -0.00282 -0.00258 2.04880 R16 3.77945 -0.00215 0.00000 0.20612 0.20611 3.98557 R17 2.04867 0.00000 0.00000 -0.00238 -0.00238 2.04629 R18 4.05414 -0.00042 0.00000 0.02953 0.02942 4.08355 R19 2.74671 0.00048 0.00000 -0.00572 -0.00572 2.74100 R20 2.68774 -0.00001 0.00000 0.00659 0.00659 2.69433 A1 2.10848 0.00007 0.00000 0.00009 0.00009 2.10857 A2 2.12095 -0.00005 0.00000 0.00028 0.00028 2.12123 A3 2.05375 -0.00002 0.00000 -0.00037 -0.00037 2.05337 A4 2.12219 -0.00071 0.00000 0.00048 0.00048 2.12267 A5 2.11880 0.00034 0.00000 -0.00056 -0.00056 2.11824 A6 2.04219 0.00037 0.00000 0.00009 0.00009 2.04228 A7 2.05050 0.00049 0.00000 0.00142 0.00141 2.05192 A8 2.10174 0.00255 0.00000 -0.00008 -0.00009 2.10165 A9 2.12472 -0.00323 0.00000 -0.00205 -0.00206 2.12266 A10 2.06364 0.00104 0.00000 -0.00352 -0.00352 2.06012 A11 2.10837 -0.00614 0.00000 0.00490 0.00490 2.11327 A12 2.10353 0.00492 0.00000 -0.00081 -0.00082 2.10271 A13 2.12357 -0.00094 0.00000 0.00054 0.00054 2.12411 A14 2.04271 0.00050 0.00000 -0.00190 -0.00190 2.04081 A15 2.11683 0.00044 0.00000 0.00138 0.00138 2.11821 A16 2.09733 0.00000 0.00000 0.00113 0.00113 2.09846 A17 2.05847 0.00001 0.00000 -0.00125 -0.00125 2.05722 A18 2.12737 -0.00001 0.00000 0.00012 0.00012 2.12748 A19 2.12371 0.00001 0.00000 -0.00443 -0.00488 2.11883 A20 2.15329 -0.00004 0.00000 -0.00873 -0.00918 2.14410 A21 1.96601 0.00003 0.00000 -0.00156 -0.00204 1.96397 A22 2.15482 0.00140 0.00000 0.01293 0.01142 2.16624 A23 1.73321 -0.01176 0.00000 -0.03528 -0.03511 1.69810 A24 2.12798 0.00084 0.00000 0.00606 0.00545 2.13343 A25 1.98295 -0.00166 0.00000 -0.00418 -0.00526 1.97768 A26 1.70525 0.00901 0.00000 0.03991 0.04005 1.74530 A27 2.14762 -0.00887 0.00000 -0.02773 -0.02857 2.11905 A28 2.00196 -0.00636 0.00000 -0.01347 -0.01236 1.98960 A29 2.29484 -0.00004 0.00000 -0.01592 -0.01592 2.27891 D1 0.01455 0.00058 0.00000 0.00011 0.00011 0.01466 D2 -3.13105 0.00113 0.00000 0.00229 0.00229 -3.12877 D3 -3.13205 -0.00012 0.00000 -0.00035 -0.00035 -3.13240 D4 0.00552 0.00043 0.00000 0.00183 0.00183 0.00735 D5 -0.00352 -0.00046 0.00000 0.00088 0.00089 -0.00263 D6 3.13176 -0.00056 0.00000 -0.00009 -0.00008 3.13167 D7 -3.14028 0.00021 0.00000 0.00132 0.00132 -3.13896 D8 -0.00501 0.00011 0.00000 0.00035 0.00035 -0.00465 D9 0.00238 0.00034 0.00000 -0.00311 -0.00312 -0.00074 D10 -3.02161 0.00234 0.00000 0.00371 0.00371 -3.01790 D11 -3.13537 -0.00019 0.00000 -0.00520 -0.00521 -3.14058 D12 0.12383 0.00182 0.00000 0.00162 0.00162 0.12545 D13 -0.02895 -0.00137 0.00000 0.00516 0.00515 -0.02380 D14 -3.03865 -0.00027 0.00000 0.00034 0.00034 -3.03831 D15 2.99339 -0.00298 0.00000 -0.00162 -0.00162 2.99177 D16 -0.01631 -0.00188 0.00000 -0.00643 -0.00643 -0.02275 D17 -0.01389 -0.00090 0.00000 -0.02802 -0.02794 -0.04183 D18 -2.83244 -0.00090 0.00000 0.02983 0.02976 -2.80268 D19 -3.03278 0.00091 0.00000 -0.02114 -0.02108 -3.05386 D20 0.43185 0.00091 0.00000 0.03670 0.03663 0.46848 D21 0.04095 0.00153 0.00000 -0.00442 -0.00442 0.03654 D22 -3.11329 0.00099 0.00000 -0.00289 -0.00289 -3.11618 D23 3.05103 -0.00044 0.00000 0.00083 0.00082 3.05185 D24 -0.10321 -0.00098 0.00000 0.00236 0.00235 -0.10086 D25 -0.43968 -0.00119 0.00000 0.06773 0.06775 -0.37193 D26 1.07830 -0.00773 0.00000 -0.04759 -0.04755 1.03075 D27 2.91433 -0.00451 0.00000 -0.02095 -0.02100 2.89332 D28 2.83681 0.00026 0.00000 0.06300 0.06301 2.89982 D29 -1.92839 -0.00628 0.00000 -0.05233 -0.05229 -1.98068 D30 -0.09236 -0.00307 0.00000 -0.02568 -0.02575 -0.11811 D31 -0.02481 -0.00060 0.00000 0.00130 0.00130 -0.02351 D32 3.12336 -0.00049 0.00000 0.00231 0.00232 3.12567 D33 3.12996 -0.00004 0.00000 -0.00027 -0.00027 3.12969 D34 -0.00506 0.00006 0.00000 0.00074 0.00074 -0.00431 D35 -0.70111 0.00023 0.00000 0.00495 0.00409 -0.69702 D36 -2.86980 -0.00003 0.00000 -0.00329 -0.00285 -2.87265 D37 1.76279 0.00085 0.00000 0.02038 0.02083 1.78362 D38 2.34216 -0.00079 0.00000 0.00480 0.00435 2.34652 Item Value Threshold Converged? Maximum Force 0.011763 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.163834 0.001800 NO RMS Displacement 0.049939 0.001200 NO Predicted change in Energy=-8.141429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545170 -1.098488 0.292635 2 6 0 1.479198 -1.383979 -0.491519 3 6 0 0.514150 -0.356718 -0.875994 4 6 0 0.737903 1.000008 -0.381971 5 6 0 1.889587 1.233590 0.485079 6 6 0 2.757663 0.243299 0.796596 7 1 0 -0.832189 -1.720598 -1.843260 8 1 0 3.269069 -1.864258 0.571759 9 1 0 1.304211 -2.392282 -0.865699 10 6 0 -0.633625 -0.697882 -1.549264 11 6 0 -0.180479 1.989561 -0.596428 12 1 0 2.025602 2.247264 0.863106 13 1 0 3.624639 0.417147 1.430313 14 1 0 -0.928479 1.965378 -1.380872 15 8 0 -1.806316 1.060955 0.374409 16 16 0 -2.051478 -0.362725 0.244411 17 8 0 -1.781874 -1.436022 1.143403 18 1 0 -0.152826 2.929506 -0.059488 19 1 0 -1.217410 0.017897 -2.116135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353772 0.000000 3 C 2.457836 1.460960 0.000000 4 C 2.850437 2.498982 1.461106 0.000000 5 C 2.430105 2.823798 2.504682 1.460381 0.000000 6 C 1.448972 2.437570 2.861980 2.457856 1.353246 7 H 4.044208 2.698708 2.146718 3.464426 4.642893 8 H 1.090112 2.136555 3.458070 3.939597 3.392219 9 H 2.134390 1.089636 2.183535 3.473086 3.913338 10 C 3.695648 2.460402 1.373708 2.475175 3.773028 11 C 4.213744 3.761158 2.462863 1.366979 2.454857 12 H 3.433576 3.914013 3.477022 2.182666 1.090385 13 H 2.180989 3.397118 3.948805 3.457939 2.137860 14 H 4.924849 4.219722 2.779966 2.169464 3.458148 15 O 4.858529 4.185946 2.992970 2.654972 3.701588 16 S 4.655410 3.748364 2.799606 3.167024 4.258890 17 O 4.422786 3.648324 3.242620 3.822340 4.586921 18 H 4.860854 4.632096 3.451204 2.149502 2.710007 19 H 4.604942 3.446205 2.162541 2.791973 4.230562 6 7 8 9 10 6 C 0.000000 7 H 4.869575 0.000000 8 H 2.180341 4.761646 0.000000 9 H 3.438319 2.443561 2.491137 0.000000 10 C 4.229624 1.082501 4.592406 2.663356 0.000000 11 C 3.690884 3.967946 5.302449 4.634367 2.887142 12 H 2.134529 5.588856 4.305312 5.003455 4.643802 13 H 1.087873 5.928705 2.463403 4.306849 5.315447 14 H 4.614603 3.716112 6.008185 4.923364 2.684818 15 O 4.655825 3.688362 5.861344 4.810207 2.858186 16 S 4.878525 2.772878 5.538048 4.075794 2.310824 17 O 4.852606 3.146909 5.101194 3.804582 3.018904 18 H 4.052102 5.026613 5.923514 5.576232 3.950765 19 H 4.933154 1.801449 5.558396 3.705553 1.083737 11 12 13 14 15 11 C 0.000000 12 H 2.657713 0.000000 13 H 4.589017 2.495590 0.000000 14 H 1.084178 3.720415 5.570517 0.000000 15 O 2.109070 4.041008 5.569981 2.160923 0.000000 16 S 3.121041 4.880308 5.850886 3.053316 1.450473 17 O 4.162463 5.304907 5.722493 4.320853 2.612824 18 H 1.082851 2.462150 4.775007 1.810314 2.532543 19 H 2.696701 4.935897 6.015158 2.101612 2.763619 16 17 18 19 16 S 0.000000 17 O 1.425777 0.000000 18 H 3.812613 4.812336 0.000000 19 H 2.532335 3.613459 3.720296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507150 -1.178806 -0.224546 2 6 0 -1.416918 -1.402394 0.546234 3 6 0 -0.482687 -0.330258 0.881110 4 6 0 -0.764791 1.002175 0.352081 5 6 0 -1.940345 1.168361 -0.498312 6 6 0 -2.777649 0.138807 -0.763293 7 1 0 0.930252 -1.615554 1.860913 8 1 0 -3.207932 -1.977965 -0.466611 9 1 0 -1.198440 -2.392121 0.946252 10 6 0 0.689207 -0.609865 1.541076 11 6 0 0.120972 2.029874 0.519081 12 1 0 -2.120150 2.164729 -0.903109 13 1 0 -3.662163 0.262493 -1.384423 14 1 0 0.884025 2.055968 1.288829 15 8 0 1.760817 1.131180 -0.456333 16 16 0 2.059873 -0.278297 -0.289565 17 8 0 1.812466 -1.387036 -1.151148 18 1 0 0.049114 2.951692 -0.044527 19 1 0 1.257234 0.142992 2.074966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578627 0.8141321 0.6902715 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2418782169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.020274 -0.005569 -0.012319 Ang= 2.79 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) = -0.537140033833E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166021 0.000234759 0.000183366 2 6 -0.000282011 0.000167131 -0.000254999 3 6 0.001527445 0.000437347 0.000353916 4 6 0.001064658 -0.001284927 0.000258388 5 6 -0.000284571 0.000121304 -0.000339562 6 6 0.000118026 -0.000326511 -0.000006105 7 1 0.000315273 -0.000252122 -0.000551316 8 1 -0.000003773 -0.000005784 -0.000000612 9 1 -0.000005131 -0.000010542 0.000019700 10 6 -0.000930423 -0.000274623 -0.000128465 11 6 -0.001341092 0.000322440 0.000425111 12 1 0.000005119 -0.000004183 -0.000001382 13 1 -0.000013628 -0.000000431 0.000002814 14 1 0.000050316 0.000011762 -0.000287278 15 8 0.000017286 0.001236495 0.000258143 16 16 -0.001036740 -0.000687432 0.000511281 17 8 0.000075399 -0.000249305 0.000313079 18 1 0.000290238 0.000425904 -0.000169272 19 1 0.000267589 0.000138719 -0.000586806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527445 RMS 0.000495860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003467628 RMS 0.000758348 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08014 0.00662 0.00810 0.00884 0.01103 Eigenvalues --- 0.01653 0.01679 0.01956 0.02269 0.02307 Eigenvalues --- 0.02595 0.02635 0.02853 0.03038 0.03267 Eigenvalues --- 0.03654 0.06258 0.07453 0.07830 0.08504 Eigenvalues --- 0.09309 0.10300 0.10766 0.10942 0.11160 Eigenvalues --- 0.11237 0.13570 0.14822 0.14954 0.16474 Eigenvalues --- 0.18673 0.20408 0.24275 0.26263 0.26319 Eigenvalues --- 0.26816 0.27164 0.27480 0.27942 0.28064 Eigenvalues --- 0.28945 0.40362 0.41177 0.42686 0.45610 Eigenvalues --- 0.48734 0.56375 0.64016 0.67022 0.70525 Eigenvalues --- 0.79108 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.67871 -0.29209 0.26718 -0.23938 0.19779 R19 R18 R7 R9 A29 1 0.19248 -0.16576 0.14951 0.12766 -0.12750 RFO step: Lambda0=3.266333631D-05 Lambda=-1.26192055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859895 RMS(Int)= 0.00003282 Iteration 2 RMS(Cart)= 0.00004613 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55826 0.00009 0.00000 0.00063 0.00063 2.55889 R2 2.73816 -0.00037 0.00000 -0.00084 -0.00084 2.73732 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76081 -0.00020 0.00000 -0.00093 -0.00093 2.75989 R5 2.05911 0.00000 0.00000 -0.00011 -0.00011 2.05900 R6 2.76109 0.00013 0.00000 -0.00204 -0.00204 2.75905 R7 2.59593 0.00101 0.00000 0.00137 0.00137 2.59730 R8 2.75972 -0.00020 0.00000 -0.00183 -0.00183 2.75789 R9 2.58322 0.00191 0.00000 0.00360 0.00360 2.58682 R10 2.55726 0.00012 0.00000 0.00085 0.00085 2.55811 R11 2.06053 0.00000 0.00000 -0.00005 -0.00005 2.06048 R12 2.05578 -0.00001 0.00000 -0.00014 -0.00014 2.05564 R13 2.04563 0.00033 0.00000 0.00040 0.00040 2.04603 R14 2.04797 0.00025 0.00000 -0.00009 -0.00009 2.04788 R15 2.04880 0.00020 0.00000 0.00099 0.00099 2.04979 R16 3.98557 0.00092 0.00000 -0.02060 -0.02062 3.96495 R17 2.04629 0.00029 0.00000 0.00085 0.00085 2.04714 R18 4.08355 0.00015 0.00000 -0.00152 -0.00151 4.08204 R19 2.74100 0.00101 0.00000 0.00344 0.00344 2.74444 R20 2.69433 0.00040 0.00000 0.00016 0.00016 2.69448 A1 2.10857 -0.00007 0.00000 0.00009 0.00009 2.10866 A2 2.12123 0.00003 0.00000 -0.00035 -0.00035 2.12088 A3 2.05337 0.00004 0.00000 0.00026 0.00026 2.05363 A4 2.12267 0.00015 0.00000 -0.00049 -0.00049 2.12218 A5 2.11824 -0.00008 0.00000 -0.00008 -0.00008 2.11816 A6 2.04228 -0.00006 0.00000 0.00057 0.00057 2.04284 A7 2.05192 -0.00003 0.00000 0.00015 0.00015 2.05207 A8 2.10165 -0.00051 0.00000 0.00100 0.00100 2.10265 A9 2.12266 0.00060 0.00000 -0.00104 -0.00104 2.12162 A10 2.06012 -0.00018 0.00000 0.00108 0.00108 2.06120 A11 2.11327 0.00141 0.00000 -0.00136 -0.00136 2.11191 A12 2.10271 -0.00118 0.00000 0.00075 0.00075 2.10346 A13 2.12411 0.00022 0.00000 -0.00055 -0.00055 2.12356 A14 2.04081 -0.00010 0.00000 0.00079 0.00079 2.04160 A15 2.11821 -0.00011 0.00000 -0.00024 -0.00024 2.11797 A16 2.09846 -0.00007 0.00000 -0.00024 -0.00024 2.09822 A17 2.05722 0.00004 0.00000 0.00044 0.00044 2.05766 A18 2.12748 0.00003 0.00000 -0.00021 -0.00021 2.12728 A19 2.11883 -0.00018 0.00000 -0.00137 -0.00139 2.11744 A20 2.14410 -0.00020 0.00000 -0.00123 -0.00125 2.14285 A21 1.96397 0.00006 0.00000 -0.00096 -0.00098 1.96299 A22 2.16624 -0.00041 0.00000 -0.00289 -0.00295 2.16329 A23 1.69810 0.00347 0.00000 0.00785 0.00786 1.70596 A24 2.13343 -0.00020 0.00000 0.00009 0.00004 2.13347 A25 1.97768 0.00047 0.00000 0.00090 0.00085 1.97853 A26 1.74530 -0.00229 0.00000 -0.00051 -0.00051 1.74479 A27 2.11905 0.00210 0.00000 -0.00136 -0.00138 2.11768 A28 1.98960 0.00140 0.00000 -0.00426 -0.00424 1.98536 A29 2.27891 -0.00020 0.00000 -0.00229 -0.00229 2.27662 D1 0.01466 -0.00017 0.00000 0.00009 0.00009 0.01475 D2 -3.12877 -0.00031 0.00000 0.00048 0.00048 -3.12828 D3 -3.13240 0.00002 0.00000 0.00015 0.00015 -3.13225 D4 0.00735 -0.00011 0.00000 0.00054 0.00054 0.00789 D5 -0.00263 0.00013 0.00000 0.00093 0.00093 -0.00170 D6 3.13167 0.00016 0.00000 0.00083 0.00083 3.13250 D7 -3.13896 -0.00006 0.00000 0.00087 0.00087 -3.13809 D8 -0.00465 -0.00003 0.00000 0.00078 0.00078 -0.00388 D9 -0.00074 -0.00010 0.00000 -0.00201 -0.00201 -0.00275 D10 -3.01790 -0.00065 0.00000 -0.00287 -0.00287 -3.02077 D11 -3.14058 0.00004 0.00000 -0.00238 -0.00238 3.14023 D12 0.12545 -0.00052 0.00000 -0.00324 -0.00324 0.12221 D13 -0.02380 0.00040 0.00000 0.00285 0.00286 -0.02094 D14 -3.03831 0.00001 0.00000 -0.00145 -0.00144 -3.03976 D15 2.99177 0.00088 0.00000 0.00388 0.00388 2.99565 D16 -0.02275 0.00049 0.00000 -0.00042 -0.00042 -0.02317 D17 -0.04183 -0.00026 0.00000 -0.00643 -0.00642 -0.04825 D18 -2.80268 0.00079 0.00000 0.00539 0.00539 -2.79729 D19 -3.05386 -0.00079 0.00000 -0.00742 -0.00741 -3.06127 D20 0.46848 0.00026 0.00000 0.00440 0.00440 0.47288 D21 0.03654 -0.00045 0.00000 -0.00198 -0.00198 0.03456 D22 -3.11618 -0.00029 0.00000 -0.00163 -0.00163 -3.11781 D23 3.05185 0.00013 0.00000 0.00213 0.00214 3.05399 D24 -0.10086 0.00029 0.00000 0.00248 0.00249 -0.09837 D25 -0.37193 0.00018 0.00000 -0.00630 -0.00629 -0.37822 D26 1.03075 0.00204 0.00000 0.00884 0.00883 1.03958 D27 2.89332 0.00159 0.00000 0.01372 0.01372 2.90704 D28 2.89982 -0.00030 0.00000 -0.01073 -0.01071 2.88911 D29 -1.98068 0.00156 0.00000 0.00442 0.00441 -1.97627 D30 -0.11811 0.00111 0.00000 0.00929 0.00929 -0.10881 D31 -0.02351 0.00018 0.00000 0.00008 0.00008 -0.02343 D32 3.12567 0.00016 0.00000 0.00018 0.00018 3.12585 D33 3.12969 0.00002 0.00000 -0.00029 -0.00029 3.12940 D34 -0.00431 -0.00001 0.00000 -0.00019 -0.00019 -0.00451 D35 -0.69702 0.00017 0.00000 -0.00142 -0.00143 -0.69846 D36 -2.87265 -0.00003 0.00000 -0.00375 -0.00374 -2.87639 D37 1.78362 -0.00013 0.00000 -0.00197 -0.00196 1.78166 D38 2.34652 0.00019 0.00000 -0.00192 -0.00193 2.34459 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.027638 0.001800 NO RMS Displacement 0.008574 0.001200 NO Predicted change in Energy=-4.680839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548896 -1.098765 0.289872 2 6 0 1.483055 -1.385440 -0.494607 3 6 0 0.516067 -0.359662 -0.876291 4 6 0 0.735552 0.994974 -0.377836 5 6 0 1.886689 1.230811 0.487695 6 6 0 2.758318 0.242109 0.796267 7 1 0 -0.822881 -1.721538 -1.856570 8 1 0 3.274631 -1.863529 0.566972 9 1 0 1.310250 -2.393511 -0.870255 10 6 0 -0.630708 -0.700153 -1.553073 11 6 0 -0.186862 1.983367 -0.592493 12 1 0 2.020279 2.243957 0.867922 13 1 0 3.625396 0.417401 1.429321 14 1 0 -0.928349 1.958443 -1.383790 15 8 0 -1.808363 1.072656 0.378905 16 16 0 -2.060133 -0.352189 0.254057 17 8 0 -1.791346 -1.421612 1.158028 18 1 0 -0.156474 2.927323 -0.061864 19 1 0 -1.211503 0.017007 -2.121178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457357 1.460469 0.000000 4 C 2.849174 2.497753 1.460024 0.000000 5 C 2.429933 2.823580 2.503730 1.459411 0.000000 6 C 1.448529 2.437533 2.861340 2.457012 1.353693 7 H 4.045236 2.699119 2.146727 3.463352 4.642597 8 H 1.090111 2.136648 3.457499 3.938354 3.392287 9 H 2.134597 1.089578 2.183416 3.471971 3.913057 10 C 3.696650 2.461293 1.374432 2.474127 3.772352 11 C 4.214555 3.761259 2.462607 1.368884 2.456168 12 H 3.433274 3.913773 3.476171 2.182291 1.090360 13 H 2.180816 3.397258 3.948113 3.456965 2.138082 14 H 4.923302 4.217472 2.778040 2.169973 3.457795 15 O 4.869158 4.199845 3.005001 2.655221 3.700035 16 S 4.669241 3.765938 2.813282 3.167017 4.258859 17 O 4.437975 3.667999 3.254282 3.818898 4.583954 18 H 4.863345 4.634139 3.452516 2.151631 2.711952 19 H 4.604205 3.445756 2.162434 2.790463 4.228277 6 7 8 9 10 6 C 0.000000 7 H 4.870158 0.000000 8 H 2.180108 4.762701 0.000000 9 H 3.438123 2.444302 2.491043 0.000000 10 C 4.229983 1.082713 4.593442 2.664774 0.000000 11 C 3.692522 3.965946 5.303292 4.634172 2.884613 12 H 2.134768 5.588521 4.305278 5.003150 4.642923 13 H 1.087800 5.929528 2.463601 4.306875 5.315828 14 H 4.614105 3.711725 6.006496 4.920828 2.680556 15 O 4.660320 3.711609 5.873107 4.827055 2.874416 16 S 4.885147 2.803686 5.553538 4.097628 2.330248 17 O 4.857806 3.180516 5.119450 3.831242 3.036059 18 H 4.054969 5.027621 5.926228 5.578175 3.950593 19 H 4.931697 1.800995 5.557694 3.706028 1.083690 11 12 13 14 15 11 C 0.000000 12 H 2.659359 0.000000 13 H 4.590565 2.495571 0.000000 14 H 1.084701 3.721040 5.570009 0.000000 15 O 2.098161 4.033558 5.573013 2.160125 0.000000 16 S 3.111370 4.875097 5.856514 3.050000 1.452295 17 O 4.151214 5.296135 5.726837 4.316292 2.613177 18 H 1.083302 2.463685 4.777643 1.811631 2.522460 19 H 2.693202 4.933400 6.013480 2.095970 2.778678 16 17 18 19 16 S 0.000000 17 O 1.425859 0.000000 18 H 3.805118 4.803559 0.000000 19 H 2.549161 3.627539 3.718037 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518981 -1.165952 -0.233374 2 6 0 -1.432983 -1.400887 0.540590 3 6 0 -0.491821 -0.337384 0.881390 4 6 0 -0.759971 0.997202 0.353520 5 6 0 -1.930920 1.176758 -0.498840 6 6 0 -2.776780 0.154985 -0.769005 7 1 0 0.902780 -1.633630 1.872990 8 1 0 -3.225345 -1.958800 -0.479918 9 1 0 -1.223895 -2.393635 0.937972 10 6 0 0.675042 -0.626357 1.547715 11 6 0 0.135207 2.017843 0.528999 12 1 0 -2.101040 2.175639 -0.901556 13 1 0 -3.658418 0.288358 -1.392089 14 1 0 0.889199 2.034910 1.308602 15 8 0 1.768466 1.132168 -0.445845 16 16 0 2.065266 -0.280932 -0.290223 17 8 0 1.815187 -1.380161 -1.163282 18 1 0 0.068016 2.946924 -0.024026 19 1 0 1.242472 0.121843 2.088643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570876 0.8104331 0.6892565 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0572243707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003257 0.001151 0.002062 Ang= -0.46 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) = -0.540554883446E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020599 -0.000025356 -0.000022189 2 6 0.000031647 -0.000026299 0.000036612 3 6 -0.000242174 -0.000053771 0.000014529 4 6 -0.000050839 0.000221813 -0.000072795 5 6 0.000024540 -0.000027547 0.000037651 6 6 -0.000014513 0.000038951 0.000001458 7 1 -0.000103884 0.000056006 0.000131713 8 1 0.000000495 -0.000000174 -0.000000068 9 1 0.000001748 0.000002136 -0.000004297 10 6 0.000098514 0.000067705 0.000091510 11 6 -0.000008870 -0.000050597 0.000017315 12 1 0.000000719 -0.000000027 0.000001295 13 1 0.000001411 0.000001135 -0.000001048 14 1 0.000020513 0.000007117 0.000038436 15 8 0.000069769 -0.000201612 -0.000138161 16 16 0.000234626 0.000053626 -0.000222226 17 8 -0.000001258 0.000030591 -0.000061400 18 1 0.000037751 -0.000043335 0.000029226 19 1 -0.000079594 -0.000050362 0.000122439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242174 RMS 0.000082869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001033631 RMS 0.000227593 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10324 0.00632 0.00809 0.00876 0.01104 Eigenvalues --- 0.01609 0.01690 0.01934 0.02268 0.02294 Eigenvalues --- 0.02550 0.02676 0.02857 0.03039 0.03214 Eigenvalues --- 0.03589 0.06253 0.07640 0.07909 0.08510 Eigenvalues --- 0.09405 0.10301 0.10767 0.10942 0.11160 Eigenvalues --- 0.11237 0.13566 0.14823 0.14985 0.16479 Eigenvalues --- 0.18780 0.22068 0.24649 0.26263 0.26324 Eigenvalues --- 0.26823 0.27166 0.27494 0.27979 0.28065 Eigenvalues --- 0.29047 0.40415 0.41333 0.42915 0.45609 Eigenvalues --- 0.49184 0.57319 0.64016 0.67022 0.70584 Eigenvalues --- 0.80682 Eigenvectors required to have negative eigenvalues: R16 D25 D28 D20 R19 1 -0.68008 -0.28038 -0.25510 0.25216 0.19086 D18 R18 A28 R7 A26 1 0.18660 -0.15132 -0.14586 0.14558 0.14129 RFO step: Lambda0=5.278942559D-06 Lambda=-1.03570921D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243726 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00000 0.00000 -0.00013 -0.00013 2.55876 R2 2.73732 0.00007 0.00000 0.00017 0.00017 2.73750 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75989 0.00002 0.00000 0.00019 0.00019 2.76007 R5 2.05900 0.00000 0.00000 0.00004 0.00004 2.05904 R6 2.75905 -0.00012 0.00000 0.00051 0.00051 2.75955 R7 2.59730 -0.00012 0.00000 -0.00022 -0.00022 2.59708 R8 2.75789 0.00000 0.00000 0.00041 0.00041 2.75830 R9 2.58682 -0.00033 0.00000 -0.00074 -0.00074 2.58608 R10 2.55811 0.00000 0.00000 -0.00019 -0.00019 2.55792 R11 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R12 2.05564 0.00000 0.00000 0.00003 0.00003 2.05567 R13 2.04603 -0.00007 0.00000 -0.00001 -0.00001 2.04602 R14 2.04788 -0.00005 0.00000 0.00007 0.00007 2.04795 R15 2.04979 -0.00004 0.00000 -0.00028 -0.00028 2.04951 R16 3.96495 -0.00029 0.00000 0.00765 0.00765 3.97259 R17 2.04714 -0.00002 0.00000 -0.00006 -0.00006 2.04708 R18 4.08204 -0.00009 0.00000 -0.00010 -0.00010 4.08195 R19 2.74444 -0.00010 0.00000 -0.00081 -0.00081 2.74363 R20 2.69448 -0.00006 0.00000 0.00003 0.00003 2.69452 A1 2.10866 0.00001 0.00000 -0.00004 -0.00004 2.10862 A2 2.12088 0.00000 0.00000 0.00007 0.00007 2.12095 A3 2.05363 0.00000 0.00000 -0.00003 -0.00003 2.05360 A4 2.12218 -0.00005 0.00000 0.00014 0.00014 2.12232 A5 2.11816 0.00003 0.00000 -0.00002 -0.00002 2.11814 A6 2.04284 0.00002 0.00000 -0.00012 -0.00012 2.04272 A7 2.05207 0.00003 0.00000 -0.00002 -0.00002 2.05205 A8 2.10265 0.00015 0.00000 -0.00037 -0.00037 2.10228 A9 2.12162 -0.00020 0.00000 0.00040 0.00040 2.12202 A10 2.06120 0.00006 0.00000 -0.00030 -0.00030 2.06090 A11 2.11191 -0.00045 0.00000 0.00047 0.00047 2.11238 A12 2.10346 0.00037 0.00000 -0.00026 -0.00026 2.10320 A13 2.12356 -0.00006 0.00000 0.00019 0.00019 2.12375 A14 2.04160 0.00003 0.00000 -0.00018 -0.00018 2.04143 A15 2.11797 0.00003 0.00000 -0.00001 -0.00001 2.11796 A16 2.09822 0.00001 0.00000 0.00004 0.00004 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12728 -0.00001 0.00000 0.00004 0.00004 2.12732 A19 2.11744 0.00006 0.00000 0.00038 0.00038 2.11782 A20 2.14285 0.00007 0.00000 0.00030 0.00030 2.14315 A21 1.96299 -0.00005 0.00000 0.00001 0.00001 1.96300 A22 2.16329 0.00013 0.00000 0.00081 0.00080 2.16410 A23 1.70596 -0.00103 0.00000 -0.00164 -0.00164 1.70433 A24 2.13347 0.00000 0.00000 -0.00041 -0.00041 2.13306 A25 1.97853 -0.00010 0.00000 0.00000 0.00000 1.97853 A26 1.74479 0.00082 0.00000 0.00232 0.00232 1.74711 A27 2.11768 -0.00062 0.00000 0.00062 0.00062 2.11829 A28 1.98536 -0.00043 0.00000 0.00160 0.00161 1.98696 A29 2.27662 0.00006 0.00000 0.00047 0.00047 2.27710 D1 0.01475 0.00006 0.00000 -0.00008 -0.00008 0.01467 D2 -3.12828 0.00010 0.00000 -0.00018 -0.00018 -3.12846 D3 -3.13225 -0.00001 0.00000 -0.00004 -0.00004 -3.13230 D4 0.00789 0.00004 0.00000 -0.00014 -0.00014 0.00775 D5 -0.00170 -0.00004 0.00000 -0.00002 -0.00002 -0.00173 D6 3.13250 -0.00005 0.00000 0.00000 0.00000 3.13250 D7 -3.13809 0.00002 0.00000 -0.00006 -0.00006 -3.13814 D8 -0.00388 0.00001 0.00000 -0.00003 -0.00003 -0.00391 D9 -0.00275 0.00003 0.00000 0.00010 0.00010 -0.00265 D10 -3.02077 0.00022 0.00000 -0.00007 -0.00007 -3.02084 D11 3.14023 -0.00001 0.00000 0.00019 0.00019 3.14042 D12 0.12221 0.00017 0.00000 0.00002 0.00002 0.12223 D13 -0.02094 -0.00013 0.00000 -0.00001 -0.00001 -0.02095 D14 -3.03976 0.00000 0.00000 0.00085 0.00085 -3.03891 D15 2.99565 -0.00029 0.00000 0.00010 0.00010 2.99575 D16 -0.02317 -0.00016 0.00000 0.00096 0.00096 -0.02220 D17 -0.04825 0.00005 0.00000 0.00114 0.00114 -0.04712 D18 -2.79729 -0.00021 0.00000 -0.00104 -0.00104 -2.79833 D19 -3.06127 0.00023 0.00000 0.00099 0.00099 -3.06028 D20 0.47288 -0.00003 0.00000 -0.00119 -0.00119 0.47169 D21 0.03456 0.00014 0.00000 -0.00008 -0.00008 0.03447 D22 -3.11781 0.00009 0.00000 -0.00007 -0.00007 -3.11788 D23 3.05399 -0.00004 0.00000 -0.00088 -0.00088 3.05311 D24 -0.09837 -0.00009 0.00000 -0.00087 -0.00087 -0.09924 D25 -0.37822 -0.00014 0.00000 0.00186 0.00186 -0.37636 D26 1.03958 -0.00071 0.00000 -0.00332 -0.00332 1.03626 D27 2.90704 -0.00043 0.00000 -0.00176 -0.00176 2.90528 D28 2.88911 0.00001 0.00000 0.00274 0.00274 2.89185 D29 -1.97627 -0.00056 0.00000 -0.00244 -0.00244 -1.97871 D30 -0.10881 -0.00028 0.00000 -0.00088 -0.00088 -0.10969 D31 -0.02343 -0.00006 0.00000 0.00010 0.00010 -0.02333 D32 3.12585 -0.00005 0.00000 0.00008 0.00008 3.12592 D33 3.12940 -0.00001 0.00000 0.00008 0.00008 3.12948 D34 -0.00451 0.00000 0.00000 0.00006 0.00006 -0.00445 D35 -0.69846 -0.00009 0.00000 0.00101 0.00101 -0.69745 D36 -2.87639 -0.00001 0.00000 0.00128 0.00128 -2.87511 D37 1.78166 0.00002 0.00000 -0.00012 -0.00012 1.78154 D38 2.34459 -0.00007 0.00000 -0.00003 -0.00003 2.34455 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.008519 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-2.538892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548118 -1.098618 0.290735 2 6 0 1.481979 -1.385038 -0.493308 3 6 0 0.515607 -0.358841 -0.875808 4 6 0 0.736247 0.996346 -0.378578 5 6 0 1.888003 1.231739 0.486618 6 6 0 2.758738 0.242619 0.795935 7 1 0 -0.824618 -1.721241 -1.853870 8 1 0 3.273287 -1.863709 0.568420 9 1 0 1.308349 -2.393277 -0.868182 10 6 0 -0.631216 -0.699566 -1.552160 11 6 0 -0.185283 1.985124 -0.592756 12 1 0 2.022574 2.245128 0.865884 13 1 0 3.626078 0.417675 1.428723 14 1 0 -0.928931 1.960372 -1.381828 15 8 0 -1.809514 1.068910 0.377655 16 16 0 -2.059620 -0.355657 0.251268 17 8 0 -1.790706 -1.426120 1.153997 18 1 0 -0.154072 2.928586 -0.061362 19 1 0 -1.212505 0.017219 -2.120302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354036 0.000000 3 C 2.457477 1.460569 0.000000 4 C 2.849514 2.498053 1.460292 0.000000 5 C 2.429956 2.823586 2.503922 1.459629 0.000000 6 C 1.448622 2.437526 2.861489 2.457245 1.353593 7 H 4.045038 2.698990 2.146844 3.463822 4.642875 8 H 1.090112 2.136628 3.457633 3.938692 3.392271 9 H 2.134540 1.089598 2.183444 3.472255 3.913084 10 C 3.696439 2.461022 1.374317 2.474543 3.772667 11 C 4.214439 3.761335 2.462831 1.368492 2.455840 12 H 3.433311 3.913790 3.476363 2.182380 1.090371 13 H 2.180862 3.397226 3.948275 3.457213 2.138029 14 H 4.923896 4.218261 2.778758 2.169948 3.457906 15 O 4.867719 4.196947 3.002637 2.656699 3.702704 16 S 4.667419 3.762571 2.811068 3.168831 4.261332 17 O 4.435974 3.664119 3.252425 3.821337 4.587212 18 H 4.862528 4.633638 3.452387 2.151011 2.711023 19 H 4.604397 3.445820 2.162534 2.791044 4.228976 6 7 8 9 10 6 C 0.000000 7 H 4.870180 0.000000 8 H 2.180171 4.762417 0.000000 9 H 3.438148 2.443923 2.491034 0.000000 10 C 4.230017 1.082707 4.593172 2.664281 0.000000 11 C 3.692159 3.966901 5.303164 4.634349 2.885632 12 H 2.134682 5.588886 4.305265 5.003189 4.643356 13 H 1.087816 5.929508 2.463594 4.306866 5.315867 14 H 4.614350 3.713217 6.007138 4.921739 2.681962 15 O 4.661185 3.706032 5.871245 4.822854 2.870554 16 S 4.885814 2.796723 5.551100 4.092466 2.326148 17 O 4.859048 3.172962 5.116484 3.824754 3.032422 18 H 4.053867 5.028281 5.925328 5.577801 3.951409 19 H 4.932141 1.801023 5.557827 3.705805 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658922 0.000000 13 H 4.590179 2.495515 0.000000 14 H 1.084555 3.720844 5.570208 0.000000 15 O 2.102207 4.038162 5.574452 2.160072 0.000000 16 S 3.115249 4.879155 5.857611 3.051140 1.451868 17 O 4.155132 5.301149 5.728578 4.317568 2.613090 18 H 1.083270 2.462659 4.776460 1.811484 2.528165 19 H 2.694668 4.934230 6.013969 2.098000 2.775296 16 17 18 19 16 S 0.000000 17 O 1.425877 0.000000 18 H 3.809870 4.808236 0.000000 19 H 2.545778 3.624718 3.719620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516072 -1.170171 -0.231328 2 6 0 -1.428677 -1.401655 0.541590 3 6 0 -0.489914 -0.335426 0.880913 4 6 0 -0.762265 0.998440 0.352637 5 6 0 -1.934886 1.174070 -0.498616 6 6 0 -2.778088 0.149867 -0.767379 7 1 0 0.909307 -1.628107 1.870911 8 1 0 -3.220533 -1.965060 -0.476746 9 1 0 -1.216501 -2.393600 0.939398 10 6 0 0.678123 -0.621438 1.546221 11 6 0 0.130169 2.021411 0.525451 12 1 0 -2.108266 2.172289 -0.901613 13 1 0 -3.660765 0.280413 -1.389620 14 1 0 0.886907 2.041219 1.302121 15 8 0 1.767242 1.132168 -0.448465 16 16 0 2.065278 -0.279868 -0.289561 17 8 0 1.816524 -1.381813 -1.159598 18 1 0 0.059879 2.949045 -0.029553 19 1 0 1.245061 0.128264 2.085657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574143 0.8107977 0.6890075 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0674870335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000943 -0.000200 -0.000715 Ang= 0.14 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) = -0.540822551471E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001363 0.000003125 0.000000235 2 6 -0.000002117 -0.000001130 -0.000000360 3 6 -0.000008761 0.000001363 0.000009042 4 6 0.000023057 -0.000001652 -0.000008385 5 6 -0.000004516 0.000001094 -0.000006547 6 6 0.000001214 -0.000003950 0.000000304 7 1 -0.000003801 0.000006166 0.000007335 8 1 -0.000000211 -0.000000203 0.000000137 9 1 -0.000000949 -0.000000143 0.000001530 10 6 -0.000011068 0.000009909 0.000017325 11 6 -0.000069087 -0.000013707 0.000039249 12 1 0.000000213 -0.000000322 0.000000437 13 1 -0.000000036 0.000000303 -0.000000627 14 1 0.000008708 -0.000003168 -0.000004107 15 8 0.000016158 0.000023959 -0.000017798 16 16 0.000022274 -0.000028687 -0.000031562 17 8 0.000001448 0.000002625 -0.000005428 18 1 0.000027425 0.000010243 -0.000007482 19 1 -0.000001313 -0.000005825 0.000006704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069087 RMS 0.000014867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000100645 RMS 0.000024157 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09192 0.00530 0.00798 0.00879 0.01099 Eigenvalues --- 0.01450 0.01721 0.01915 0.02267 0.02280 Eigenvalues --- 0.02486 0.02693 0.02767 0.03041 0.03091 Eigenvalues --- 0.03573 0.06226 0.07651 0.07871 0.08509 Eigenvalues --- 0.09409 0.10300 0.10766 0.10942 0.11160 Eigenvalues --- 0.11237 0.13566 0.14823 0.14974 0.16478 Eigenvalues --- 0.18775 0.21686 0.24532 0.26263 0.26322 Eigenvalues --- 0.26819 0.27161 0.27491 0.27974 0.28065 Eigenvalues --- 0.28988 0.40405 0.41339 0.42879 0.45606 Eigenvalues --- 0.49209 0.57349 0.64016 0.67018 0.70585 Eigenvalues --- 0.80760 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.61509 0.29833 -0.26145 -0.25120 0.23080 R19 A26 D17 R18 A28 1 0.19373 0.17921 -0.15519 -0.15403 -0.15347 RFO step: Lambda0=1.458686895D-07 Lambda=-1.91952034D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064945 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00003 -0.00003 2.55873 R2 2.73750 0.00000 0.00000 0.00004 0.00004 2.73754 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76007 0.00000 0.00000 0.00005 0.00005 2.76012 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75955 -0.00002 0.00000 0.00010 0.00010 2.75966 R7 2.59708 0.00000 0.00000 -0.00009 -0.00009 2.59699 R8 2.75830 -0.00001 0.00000 0.00006 0.00006 2.75836 R9 2.58608 -0.00001 0.00000 -0.00013 -0.00013 2.58595 R10 2.55792 0.00000 0.00000 -0.00003 -0.00003 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 -0.00001 0.00000 0.00000 0.00000 2.04601 R14 2.04795 -0.00001 0.00000 0.00000 0.00000 2.04794 R15 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R16 3.97259 -0.00004 0.00000 0.00170 0.00170 3.97429 R17 2.04708 0.00001 0.00000 0.00001 0.00001 2.04709 R18 4.08195 -0.00001 0.00000 -0.00034 -0.00034 4.08161 R19 2.74363 0.00002 0.00000 -0.00011 -0.00011 2.74352 R20 2.69452 -0.00001 0.00000 -0.00001 -0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 -0.00001 0.00000 0.00002 0.00002 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05205 0.00001 0.00000 -0.00001 -0.00001 2.05204 A8 2.10228 0.00002 0.00000 -0.00004 -0.00004 2.10223 A9 2.12202 -0.00002 0.00000 0.00007 0.00007 2.12210 A10 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06086 A11 2.11238 -0.00005 0.00000 0.00007 0.00007 2.11244 A12 2.10320 0.00004 0.00000 -0.00002 -0.00002 2.10318 A13 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04140 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.11782 0.00000 0.00000 0.00005 0.00005 2.11787 A20 2.14315 0.00000 0.00000 0.00004 0.00004 2.14320 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96299 A22 2.16410 0.00001 0.00000 0.00007 0.00007 2.16416 A23 1.70433 -0.00010 0.00000 -0.00010 -0.00010 1.70422 A24 2.13306 -0.00001 0.00000 -0.00011 -0.00011 2.13295 A25 1.97853 0.00000 0.00000 0.00004 0.00004 1.97857 A26 1.74711 0.00010 0.00000 0.00112 0.00112 1.74823 A27 2.11829 -0.00008 0.00000 -0.00014 -0.00014 2.11816 A28 1.98696 -0.00006 0.00000 0.00000 0.00000 1.98697 A29 2.27710 0.00000 0.00000 0.00007 0.00007 2.27717 D1 0.01467 0.00001 0.00000 0.00006 0.00006 0.01474 D2 -3.12846 0.00001 0.00000 0.00010 0.00010 -3.12836 D3 -3.13230 0.00000 0.00000 0.00003 0.00003 -3.13227 D4 0.00775 0.00000 0.00000 0.00006 0.00006 0.00782 D5 -0.00173 0.00000 0.00000 0.00019 0.00019 -0.00153 D6 3.13250 0.00000 0.00000 0.00017 0.00017 3.13268 D7 -3.13814 0.00000 0.00000 0.00022 0.00022 -3.13792 D8 -0.00391 0.00000 0.00000 0.00020 0.00020 -0.00371 D9 -0.00265 0.00000 0.00000 -0.00045 -0.00045 -0.00310 D10 -3.02084 0.00002 0.00000 -0.00065 -0.00065 -3.02149 D11 3.14042 0.00000 0.00000 -0.00048 -0.00048 3.13994 D12 0.12223 0.00001 0.00000 -0.00068 -0.00068 0.12154 D13 -0.02095 -0.00001 0.00000 0.00057 0.00057 -0.02038 D14 -3.03891 0.00000 0.00000 0.00045 0.00045 -3.03847 D15 2.99575 -0.00002 0.00000 0.00077 0.00077 2.99652 D16 -0.02220 -0.00001 0.00000 0.00065 0.00065 -0.02156 D17 -0.04712 0.00000 0.00000 -0.00006 -0.00006 -0.04718 D18 -2.79833 -0.00001 0.00000 -0.00035 -0.00035 -2.79868 D19 -3.06028 0.00001 0.00000 -0.00027 -0.00027 -3.06055 D20 0.47169 0.00000 0.00000 -0.00056 -0.00056 0.47113 D21 0.03447 0.00001 0.00000 -0.00034 -0.00034 0.03413 D22 -3.11788 0.00001 0.00000 -0.00030 -0.00030 -3.11818 D23 3.05311 -0.00001 0.00000 -0.00021 -0.00021 3.05289 D24 -0.09924 -0.00001 0.00000 -0.00018 -0.00018 -0.09942 D25 -0.37636 -0.00002 0.00000 0.00057 0.00057 -0.37579 D26 1.03626 -0.00008 0.00000 -0.00061 -0.00061 1.03565 D27 2.90528 -0.00003 0.00000 0.00065 0.00065 2.90593 D28 2.89185 -0.00001 0.00000 0.00044 0.00044 2.89229 D29 -1.97871 -0.00006 0.00000 -0.00074 -0.00074 -1.97945 D30 -0.10969 -0.00001 0.00000 0.00053 0.00053 -0.10917 D31 -0.02333 -0.00001 0.00000 -0.00004 -0.00004 -0.02338 D32 3.12592 0.00000 0.00000 -0.00002 -0.00002 3.12590 D33 3.12948 0.00000 0.00000 -0.00008 -0.00008 3.12940 D34 -0.00445 0.00000 0.00000 -0.00006 -0.00006 -0.00451 D35 -0.69745 -0.00001 0.00000 0.00013 0.00013 -0.69731 D36 -2.87511 0.00000 0.00000 -0.00004 -0.00004 -2.87514 D37 1.78154 0.00000 0.00000 -0.00001 -0.00001 1.78153 D38 2.34455 -0.00001 0.00000 -0.00008 -0.00008 2.34447 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001955 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-2.304125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547958 -1.098599 0.290992 2 6 0 1.481639 -1.385037 -0.492773 3 6 0 0.515487 -0.358720 -0.875596 4 6 0 0.736279 0.996548 -0.378491 5 6 0 1.888375 1.231966 0.486303 6 6 0 2.759004 0.242792 0.795665 7 1 0 -0.824498 -1.721006 -1.854113 8 1 0 3.272963 -1.863773 0.568885 9 1 0 1.307647 -2.393394 -0.867171 10 6 0 -0.631097 -0.699366 -1.552293 11 6 0 -0.185185 1.985339 -0.592463 12 1 0 2.023233 2.245440 0.865243 13 1 0 3.626581 0.417880 1.428122 14 1 0 -0.929376 1.960440 -1.380996 15 8 0 -1.810153 1.068167 0.377759 16 16 0 -2.059824 -0.356365 0.250785 17 8 0 -1.790842 -1.427155 1.153096 18 1 0 -0.153323 2.929015 -0.061478 19 1 0 -1.212351 0.017479 -2.120392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457496 1.460592 0.000000 4 C 2.849567 2.498114 1.460347 0.000000 5 C 2.429965 2.823603 2.503971 1.459663 0.000000 6 C 1.448643 2.437532 2.861520 2.457276 1.353575 7 H 4.045038 2.698962 2.146831 3.463898 4.642981 8 H 1.090113 2.136620 3.457655 3.938746 3.392271 9 H 2.134527 1.089601 2.183457 3.472316 3.913103 10 C 3.696415 2.460972 1.374269 2.474601 3.772752 11 C 4.214409 3.761340 2.462868 1.368425 2.455801 12 H 3.433322 3.913808 3.476415 2.182397 1.090372 13 H 2.180872 3.397223 3.948307 3.457247 2.138018 14 H 4.923933 4.218311 2.778770 2.169910 3.457918 15 O 4.867807 4.196658 3.002584 2.657323 3.703744 16 S 4.667353 3.762049 2.810866 3.169315 4.262222 17 O 4.435804 3.663304 3.252122 3.821837 4.588265 18 H 4.862389 4.633591 3.452433 2.150888 2.710824 19 H 4.604382 3.445835 2.162515 2.791049 4.228988 6 7 8 9 10 6 C 0.000000 7 H 4.870248 0.000000 8 H 2.180183 4.762404 0.000000 9 H 3.438159 2.443809 2.491028 0.000000 10 C 4.230054 1.082704 4.593139 2.664179 0.000000 11 C 3.692102 3.967049 5.303129 4.634362 2.885784 12 H 2.134666 5.589022 4.305262 5.003209 4.643471 13 H 1.087818 5.929588 2.463590 4.306865 5.315914 14 H 4.614359 3.713204 6.007186 4.921804 2.681954 15 O 4.661876 3.705706 5.871190 4.822130 2.870444 16 S 4.886408 2.796225 5.550863 4.091353 2.325941 17 O 4.859792 3.172298 5.116059 3.823052 3.032131 18 H 4.053657 5.028590 5.925167 5.577778 3.951701 19 H 4.932121 1.801018 5.557820 3.705841 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084538 3.720848 5.570222 0.000000 15 O 2.103106 4.039611 5.575322 2.159893 0.000000 16 S 3.115913 4.880399 5.858394 3.050935 1.451809 17 O 4.155745 5.302639 5.729596 4.317354 2.613073 18 H 1.083275 2.462413 4.776231 1.811497 2.529974 19 H 2.694830 4.934251 6.013946 2.098066 2.775261 16 17 18 19 16 S 0.000000 17 O 1.425871 0.000000 18 H 3.811296 4.809665 0.000000 19 H 2.545673 3.624547 3.719907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515568 -1.171012 -0.231161 2 6 0 -1.427809 -1.401934 0.541384 3 6 0 -0.489648 -0.335143 0.880710 4 6 0 -0.762750 0.998593 0.352338 5 6 0 -1.935880 1.173615 -0.498396 6 6 0 -2.778600 0.148973 -0.766903 7 1 0 0.909978 -1.626958 1.871237 8 1 0 -3.219578 -1.966312 -0.476548 9 1 0 -1.214829 -2.393836 0.938876 10 6 0 0.678351 -0.620480 1.546274 11 6 0 0.129229 2.021957 0.524639 12 1 0 -2.109992 2.171772 -0.901233 13 1 0 -3.661639 0.279081 -1.388725 14 1 0 0.886593 2.042073 1.300666 15 8 0 1.767306 1.132253 -0.449109 16 16 0 2.065499 -0.279596 -0.289379 17 8 0 1.817027 -1.382124 -1.158746 18 1 0 0.057847 2.949660 -0.030119 19 1 0 1.245021 0.129608 2.085451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574893 0.8107598 0.6888750 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620715259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 -0.000017 -0.000145 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825141644E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000178 0.000000592 0.000000991 2 6 -0.000000982 -0.000000214 0.000000150 3 6 0.000004351 -0.000000317 0.000003271 4 6 0.000005406 -0.000005531 -0.000002718 5 6 -0.000001122 0.000000296 -0.000000620 6 6 0.000000475 -0.000001030 -0.000000187 7 1 0.000000026 -0.000000499 0.000000852 8 1 0.000000095 0.000000138 -0.000000137 9 1 0.000000407 0.000000185 -0.000000940 10 6 0.000001540 0.000002311 -0.000005631 11 6 -0.000001912 0.000005689 -0.000004191 12 1 -0.000000060 0.000000013 -0.000000191 13 1 -0.000000195 -0.000000164 0.000000230 14 1 -0.000000679 -0.000000970 0.000000508 15 8 -0.000004426 0.000001674 0.000002099 16 16 -0.000003168 -0.000003518 0.000003723 17 8 -0.000001204 -0.000000006 0.000000934 18 1 0.000001039 0.000001030 0.000001718 19 1 0.000000232 0.000000321 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005689 RMS 0.000002176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017524 RMS 0.000003560 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09973 0.00555 0.00808 0.00871 0.01094 Eigenvalues --- 0.01446 0.01724 0.01889 0.02263 0.02280 Eigenvalues --- 0.02472 0.02695 0.02806 0.03043 0.03087 Eigenvalues --- 0.03542 0.06198 0.07658 0.07890 0.08507 Eigenvalues --- 0.09413 0.10300 0.10766 0.10942 0.11159 Eigenvalues --- 0.11237 0.13567 0.14823 0.14976 0.16478 Eigenvalues --- 0.18770 0.21940 0.24610 0.26263 0.26324 Eigenvalues --- 0.26819 0.27158 0.27494 0.27980 0.28065 Eigenvalues --- 0.29002 0.40406 0.41368 0.42920 0.45603 Eigenvalues --- 0.49252 0.57508 0.64016 0.66997 0.70594 Eigenvalues --- 0.81042 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.62371 0.29182 -0.26293 -0.25392 0.22538 R19 A26 A28 D17 R7 1 0.19314 0.17764 -0.15585 -0.15329 0.14988 RFO step: Lambda0=2.047480470D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75966 0.00000 0.00000 -0.00002 -0.00002 2.75964 R7 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58595 0.00001 0.00000 0.00003 0.00003 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97429 0.00001 0.00000 -0.00011 -0.00011 3.97418 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 4.08161 0.00000 0.00000 -0.00006 -0.00006 4.08154 R19 2.74352 0.00000 0.00000 0.00003 0.00003 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A20 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A23 1.70422 0.00002 0.00000 0.00005 0.00005 1.70427 A24 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13293 A25 1.97857 0.00000 0.00000 0.00002 0.00002 1.97859 A26 1.74823 -0.00001 0.00000 -0.00001 -0.00001 1.74822 A27 2.11816 0.00001 0.00000 0.00000 0.00000 2.11816 A28 1.98697 0.00001 0.00000 0.00000 0.00000 1.98697 A29 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 D1 0.01474 0.00000 0.00000 -0.00001 -0.00001 0.01472 D2 -3.12836 0.00000 0.00000 -0.00003 -0.00003 -3.12839 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00782 0.00000 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00154 D6 3.13268 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13792 0.00000 0.00000 -0.00002 -0.00002 -3.13794 D8 -0.00371 0.00000 0.00000 -0.00001 -0.00001 -0.00372 D9 -0.00310 0.00000 0.00000 0.00002 0.00002 -0.00308 D10 -3.02149 0.00000 0.00000 0.00002 0.00002 -3.02147 D11 3.13994 0.00000 0.00000 0.00003 0.00003 3.13998 D12 0.12154 0.00000 0.00000 0.00004 0.00004 0.12158 D13 -0.02038 0.00000 0.00000 -0.00001 -0.00001 -0.02039 D14 -3.03847 0.00000 0.00000 0.00003 0.00003 -3.03844 D15 2.99652 0.00000 0.00000 -0.00001 -0.00001 2.99651 D16 -0.02156 0.00000 0.00000 0.00003 0.00003 -0.02153 D17 -0.04718 0.00000 0.00000 0.00002 0.00002 -0.04716 D18 -2.79868 0.00000 0.00000 0.00005 0.00005 -2.79863 D19 -3.06055 0.00000 0.00000 0.00002 0.00002 -3.06053 D20 0.47113 0.00000 0.00000 0.00005 0.00005 0.47119 D21 0.03413 0.00000 0.00000 -0.00001 -0.00001 0.03412 D22 -3.11818 0.00000 0.00000 -0.00001 -0.00001 -3.11819 D23 3.05289 0.00000 0.00000 -0.00005 -0.00005 3.05285 D24 -0.09942 0.00000 0.00000 -0.00004 -0.00004 -0.09946 D25 -0.37579 0.00000 0.00000 -0.00008 -0.00008 -0.37588 D26 1.03565 0.00001 0.00000 -0.00003 -0.00003 1.03562 D27 2.90593 0.00001 0.00000 -0.00002 -0.00002 2.90591 D28 2.89229 0.00000 0.00000 -0.00005 -0.00005 2.89225 D29 -1.97945 0.00001 0.00000 0.00001 0.00001 -1.97945 D30 -0.10917 0.00000 0.00000 0.00002 0.00002 -0.10915 D31 -0.02338 0.00000 0.00000 0.00002 0.00002 -0.02336 D32 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D33 3.12940 0.00000 0.00000 0.00001 0.00001 3.12941 D34 -0.00451 0.00000 0.00000 0.00001 0.00001 -0.00450 D35 -0.69731 0.00000 0.00000 0.00002 0.00002 -0.69729 D36 -2.87514 0.00000 0.00000 0.00003 0.00003 -2.87511 D37 1.78153 0.00000 0.00000 0.00003 0.00003 1.78156 D38 2.34447 0.00000 0.00000 0.00005 0.00005 2.34452 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.508584D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1031 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6007 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5732 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4491 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5873 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5033 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3452 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7962 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9975 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6449 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.209 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3637 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1661 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3615 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8448 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.472 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8444 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2421 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0879 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4891 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7895 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2125 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1775 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1189 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9054 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.964 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1679 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0913 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6882 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2351 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7031 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3528 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3564 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9939 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6586 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9179 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6961 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5314 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3382 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4976 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7162 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4143 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2549 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3394 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1009 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2583 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.953 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.7336 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.0741 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 134.3285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547958 -1.098599 0.290992 2 6 0 1.481639 -1.385037 -0.492773 3 6 0 0.515487 -0.358720 -0.875596 4 6 0 0.736279 0.996548 -0.378491 5 6 0 1.888375 1.231966 0.486303 6 6 0 2.759004 0.242792 0.795665 7 1 0 -0.824498 -1.721006 -1.854113 8 1 0 3.272963 -1.863773 0.568885 9 1 0 1.307647 -2.393394 -0.867171 10 6 0 -0.631097 -0.699366 -1.552293 11 6 0 -0.185185 1.985339 -0.592463 12 1 0 2.023233 2.245440 0.865243 13 1 0 3.626581 0.417880 1.428122 14 1 0 -0.929376 1.960440 -1.380996 15 8 0 -1.810153 1.068167 0.377759 16 16 0 -2.059824 -0.356365 0.250785 17 8 0 -1.790842 -1.427155 1.153096 18 1 0 -0.153323 2.929015 -0.061478 19 1 0 -1.212351 0.017479 -2.120392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457496 1.460592 0.000000 4 C 2.849567 2.498114 1.460347 0.000000 5 C 2.429965 2.823603 2.503971 1.459663 0.000000 6 C 1.448643 2.437532 2.861520 2.457276 1.353575 7 H 4.045038 2.698962 2.146831 3.463898 4.642981 8 H 1.090113 2.136620 3.457655 3.938746 3.392271 9 H 2.134527 1.089601 2.183457 3.472316 3.913103 10 C 3.696415 2.460972 1.374269 2.474601 3.772752 11 C 4.214409 3.761340 2.462868 1.368425 2.455801 12 H 3.433322 3.913808 3.476415 2.182397 1.090372 13 H 2.180872 3.397223 3.948307 3.457247 2.138018 14 H 4.923933 4.218311 2.778770 2.169910 3.457918 15 O 4.867807 4.196658 3.002584 2.657323 3.703744 16 S 4.667353 3.762049 2.810866 3.169315 4.262222 17 O 4.435804 3.663304 3.252122 3.821837 4.588265 18 H 4.862389 4.633591 3.452433 2.150888 2.710824 19 H 4.604382 3.445835 2.162515 2.791049 4.228988 6 7 8 9 10 6 C 0.000000 7 H 4.870248 0.000000 8 H 2.180183 4.762404 0.000000 9 H 3.438159 2.443809 2.491028 0.000000 10 C 4.230054 1.082704 4.593139 2.664179 0.000000 11 C 3.692102 3.967049 5.303129 4.634362 2.885784 12 H 2.134666 5.589022 4.305262 5.003209 4.643471 13 H 1.087818 5.929588 2.463590 4.306865 5.315914 14 H 4.614359 3.713204 6.007186 4.921804 2.681954 15 O 4.661876 3.705706 5.871190 4.822130 2.870444 16 S 4.886408 2.796225 5.550863 4.091353 2.325941 17 O 4.859792 3.172298 5.116059 3.823052 3.032131 18 H 4.053657 5.028590 5.925167 5.577778 3.951701 19 H 4.932121 1.801018 5.557820 3.705841 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084538 3.720848 5.570222 0.000000 15 O 2.103106 4.039611 5.575322 2.159893 0.000000 16 S 3.115913 4.880399 5.858394 3.050935 1.451809 17 O 4.155745 5.302639 5.729596 4.317354 2.613073 18 H 1.083275 2.462413 4.776231 1.811497 2.529974 19 H 2.694830 4.934251 6.013946 2.098066 2.775261 16 17 18 19 16 S 0.000000 17 O 1.425871 0.000000 18 H 3.811296 4.809665 0.000000 19 H 2.545673 3.624547 3.719907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515568 -1.171012 -0.231161 2 6 0 -1.427809 -1.401934 0.541384 3 6 0 -0.489648 -0.335143 0.880710 4 6 0 -0.762750 0.998593 0.352338 5 6 0 -1.935880 1.173615 -0.498396 6 6 0 -2.778600 0.148973 -0.766903 7 1 0 0.909978 -1.626958 1.871237 8 1 0 -3.219578 -1.966312 -0.476548 9 1 0 -1.214829 -2.393836 0.938876 10 6 0 0.678351 -0.620480 1.546274 11 6 0 0.129229 2.021957 0.524639 12 1 0 -2.109992 2.171772 -0.901233 13 1 0 -3.661639 0.279081 -1.388725 14 1 0 0.886593 2.042073 1.300666 15 8 0 1.767306 1.132253 -0.449109 16 16 0 2.065499 -0.279596 -0.289379 17 8 0 1.817027 -1.382124 -1.158746 18 1 0 0.057847 2.949660 -0.030119 19 1 0 1.245021 0.129608 2.085451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574893 0.8107598 0.6888750 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058309 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243005 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079302 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209037 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529593 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101571 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848858 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645443 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808473 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.058309 2 C -0.243005 3 C 0.191537 4 C -0.141848 5 C -0.079302 6 C -0.209037 7 H 0.173591 8 H 0.142549 9 H 0.161784 10 C -0.529593 11 C -0.101571 12 H 0.143521 13 H 0.153602 14 H 0.151142 15 O -0.645443 16 S 1.191527 17 O -0.621893 18 H 0.147421 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084240 2 C -0.081222 3 C 0.191537 4 C -0.141848 5 C 0.064219 6 C -0.055435 10 C -0.182675 11 C 0.196993 15 O -0.645443 16 S 1.191527 17 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410620715259D+02 E-N=-6.107042991211D+02 KE=-3.438852566166D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C8H8O2S1|IA2514|23-Jan-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,2.5479581455,-1.0985994081,0.290992200 4|C,1.4816394337,-1.3850374304,-0.4927734208|C,0.5154873919,-0.3587199 798,-0.8755959599|C,0.7362791319,0.9965479537,-0.3784914478|C,1.888374 7977,1.2319661757,0.4863025202|C,2.7590040622,0.2427920091,0.795664602 8|H,-0.8244984801,-1.7210063641,-1.8541132194|H,3.2729625563,-1.863772 7249,0.5688848862|H,1.3076465618,-2.3933941134,-0.8671707092|C,-0.6310 971586,-0.6993658117,-1.5522933314|C,-0.185185497,1.9853386297,-0.5924 630624|H,2.0232325244,2.2454397215,0.8652428975|H,3.6265810705,0.41788 01685,1.4281219265|H,-0.9293755462,1.9604398139,-1.3809958307|O,-1.810 1533804,1.0681673837,0.3777591671|S,-2.0598240666,-0.3563647088,0.2507 850782|O,-1.7908423236,-1.427154659,1.1530959739|H,-0.1533227941,2.929 0147829,-0.0614781861|H,-1.2123514294,0.0174785615,-2.1203920852||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=7.780e-009|RMSF=2.17 6e-006|Dipole=0.1695988,0.5293531,-0.9931894|PG=C01 [X(C8H8O2S1)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 14:50:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5479581455,-1.0985994081,0.2909922004 C,0,1.4816394337,-1.3850374304,-0.4927734208 C,0,0.5154873919,-0.3587199798,-0.8755959599 C,0,0.7362791319,0.9965479537,-0.3784914478 C,0,1.8883747977,1.2319661757,0.4863025202 C,0,2.7590040622,0.2427920091,0.7956646028 H,0,-0.8244984801,-1.7210063641,-1.8541132194 H,0,3.2729625563,-1.8637727249,0.5688848862 H,0,1.3076465618,-2.3933941134,-0.8671707092 C,0,-0.6310971586,-0.6993658117,-1.5522933314 C,0,-0.185185497,1.9853386297,-0.5924630624 H,0,2.0232325244,2.2454397215,0.8652428975 H,0,3.6265810705,0.4178801685,1.4281219265 H,0,-0.9293755462,1.9604398139,-1.3809958307 O,0,-1.8101533804,1.0681673837,0.3777591671 S,0,-2.0598240666,-0.3563647088,0.2507850782 O,0,-1.7908423236,-1.427154659,1.1530959739 H,0,-0.1533227941,2.9290147829,-0.0614781861 H,0,-1.2123514294,0.0174785615,-2.1203920852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1031 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6007 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0385 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5732 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4491 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5873 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0788 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0341 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5033 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9638 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3501 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8898 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3452 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7962 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4712 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9975 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6449 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.209 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3637 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1661 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3615 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 113.8448 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.472 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8444 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2421 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4479 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0879 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4891 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7895 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2125 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1775 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1189 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9054 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.964 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1679 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0913 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6882 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2351 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7031 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3528 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3564 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9939 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9554 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6586 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9179 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6961 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5314 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.3382 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4976 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7162 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4143 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2549 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3394 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1009 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3014 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2583 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -39.953 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.7336 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 102.0741 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.3285 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547958 -1.098599 0.290992 2 6 0 1.481639 -1.385037 -0.492773 3 6 0 0.515487 -0.358720 -0.875596 4 6 0 0.736279 0.996548 -0.378491 5 6 0 1.888375 1.231966 0.486303 6 6 0 2.759004 0.242792 0.795665 7 1 0 -0.824498 -1.721006 -1.854113 8 1 0 3.272963 -1.863773 0.568885 9 1 0 1.307647 -2.393394 -0.867171 10 6 0 -0.631097 -0.699366 -1.552293 11 6 0 -0.185185 1.985339 -0.592463 12 1 0 2.023233 2.245440 0.865243 13 1 0 3.626581 0.417880 1.428122 14 1 0 -0.929376 1.960440 -1.380996 15 8 0 -1.810153 1.068167 0.377759 16 16 0 -2.059824 -0.356365 0.250785 17 8 0 -1.790842 -1.427155 1.153096 18 1 0 -0.153323 2.929015 -0.061478 19 1 0 -1.212351 0.017479 -2.120392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457496 1.460592 0.000000 4 C 2.849567 2.498114 1.460347 0.000000 5 C 2.429965 2.823603 2.503971 1.459663 0.000000 6 C 1.448643 2.437532 2.861520 2.457276 1.353575 7 H 4.045038 2.698962 2.146831 3.463898 4.642981 8 H 1.090113 2.136620 3.457655 3.938746 3.392271 9 H 2.134527 1.089601 2.183457 3.472316 3.913103 10 C 3.696415 2.460972 1.374269 2.474601 3.772752 11 C 4.214409 3.761340 2.462868 1.368425 2.455801 12 H 3.433322 3.913808 3.476415 2.182397 1.090372 13 H 2.180872 3.397223 3.948307 3.457247 2.138018 14 H 4.923933 4.218311 2.778770 2.169910 3.457918 15 O 4.867807 4.196658 3.002584 2.657323 3.703744 16 S 4.667353 3.762049 2.810866 3.169315 4.262222 17 O 4.435804 3.663304 3.252122 3.821837 4.588265 18 H 4.862389 4.633591 3.452433 2.150888 2.710824 19 H 4.604382 3.445835 2.162515 2.791049 4.228988 6 7 8 9 10 6 C 0.000000 7 H 4.870248 0.000000 8 H 2.180183 4.762404 0.000000 9 H 3.438159 2.443809 2.491028 0.000000 10 C 4.230054 1.082704 4.593139 2.664179 0.000000 11 C 3.692102 3.967049 5.303129 4.634362 2.885784 12 H 2.134666 5.589022 4.305262 5.003209 4.643471 13 H 1.087818 5.929588 2.463590 4.306865 5.315914 14 H 4.614359 3.713204 6.007186 4.921804 2.681954 15 O 4.661876 3.705706 5.871190 4.822130 2.870444 16 S 4.886408 2.796225 5.550863 4.091353 2.325941 17 O 4.859792 3.172298 5.116059 3.823052 3.032131 18 H 4.053657 5.028590 5.925167 5.577778 3.951701 19 H 4.932121 1.801018 5.557820 3.705841 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084538 3.720848 5.570222 0.000000 15 O 2.103106 4.039611 5.575322 2.159893 0.000000 16 S 3.115913 4.880399 5.858394 3.050935 1.451809 17 O 4.155745 5.302639 5.729596 4.317354 2.613073 18 H 1.083275 2.462413 4.776231 1.811497 2.529974 19 H 2.694830 4.934251 6.013946 2.098066 2.775261 16 17 18 19 16 S 0.000000 17 O 1.425871 0.000000 18 H 3.811296 4.809665 0.000000 19 H 2.545673 3.624547 3.719907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515568 -1.171012 -0.231161 2 6 0 -1.427809 -1.401934 0.541384 3 6 0 -0.489648 -0.335143 0.880710 4 6 0 -0.762750 0.998593 0.352338 5 6 0 -1.935880 1.173615 -0.498396 6 6 0 -2.778600 0.148973 -0.766903 7 1 0 0.909978 -1.626958 1.871237 8 1 0 -3.219578 -1.966312 -0.476548 9 1 0 -1.214829 -2.393836 0.938876 10 6 0 0.678351 -0.620480 1.546274 11 6 0 0.129229 2.021957 0.524639 12 1 0 -2.109992 2.171772 -0.901233 13 1 0 -3.661639 0.279081 -1.388725 14 1 0 0.886593 2.042073 1.300666 15 8 0 1.767306 1.132253 -0.449109 16 16 0 2.065499 -0.279596 -0.289379 17 8 0 1.817027 -1.382124 -1.158746 18 1 0 0.057847 2.949660 -0.030119 19 1 0 1.245021 0.129608 2.085451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574893 0.8107598 0.6888750 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620715259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825141843E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058309 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243005 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079302 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209037 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529593 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101571 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848858 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645443 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808473 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.058309 2 C -0.243005 3 C 0.191537 4 C -0.141848 5 C -0.079302 6 C -0.209037 7 H 0.173591 8 H 0.142549 9 H 0.161784 10 C -0.529593 11 C -0.101571 12 H 0.143521 13 H 0.153602 14 H 0.151142 15 O -0.645443 16 S 1.191527 17 O -0.621893 18 H 0.147421 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084240 2 C -0.081222 3 C 0.191537 4 C -0.141848 5 C 0.064219 6 C -0.055435 10 C -0.182675 11 C 0.196993 15 O -0.645443 16 S 1.191527 17 O -0.621893 APT charges: 1 1 C 0.092152 2 C -0.377261 3 C 0.421725 4 C -0.389194 5 C 0.002232 6 C -0.388787 7 H 0.226175 8 H 0.172867 9 H 0.181018 10 C -0.820249 11 C 0.035240 12 H 0.161270 13 H 0.194627 14 H 0.133660 15 O -0.518836 16 S 1.084092 17 O -0.584829 18 H 0.187682 19 H 0.186404 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265020 2 C -0.196243 3 C 0.421725 4 C -0.389194 5 C 0.163502 6 C -0.194160 10 C -0.407669 11 C 0.356583 15 O -0.518836 16 S 1.084092 17 O -0.584829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410620715259D+02 E-N=-6.107042991391D+02 KE=-3.438852566246D+01 Exact polarizability: 132.258 0.515 127.165 18.910 -2.748 59.990 Approx polarizability: 99.467 5.279 124.268 19.031 1.582 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.3981 -1.5568 -0.9413 -0.2641 0.0196 0.7652 Low frequencies --- 1.7865 63.4671 84.1192 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2351106 16.0826756 44.7158972 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.3981 63.4671 84.1192 Red. masses -- 7.0639 7.4396 5.2921 Frc consts -- 0.4626 0.0177 0.0221 IR Inten -- 32.7066 1.6155 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1240 176.7636 224.0043 Red. masses -- 6.5555 8.9283 4.8680 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6409 1.3614 19.2249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6816 295.1849 304.7045 Red. masses -- 3.9086 14.1892 9.0967 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1965 60.1003 71.1743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7716 420.3130 434.7201 Red. masses -- 2.7515 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2595 2.7054 9.3389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0402 490.0912 558.0262 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1136 0.6692 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8308 711.0885 747.7990 Red. masses -- 1.1918 2.2633 1.1285 Frc consts -- 0.3469 0.6743 0.3718 IR Inten -- 23.5876 0.2262 5.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5988 821.9238 853.9963 Red. masses -- 1.2638 5.8129 2.9233 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.5353 3.1826 32.5663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.1053 898.2751 948.7391 Red. masses -- 2.8555 1.9852 1.5131 Frc consts -- 1.3450 0.9438 0.8025 IR Inten -- 58.9746 44.5311 4.0299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 15 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9878 962.0420 985.2734 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9131 2.9389 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4753 1054.7742 1106.1942 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2576 6.1912 5.1993 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 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2149 1185.7762 1194.5106 Red. masses -- 1.3588 13.5032 1.0618 Frc consts -- 1.0907 11.1865 0.8927 IR Inten -- 6.2906 185.3226 2.8680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7776 1307.3448 1322.7623 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4057 25.6472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2567 1382.5834 1446.7114 Red. masses -- 1.8923 1.9371 6.5338 Frc consts -- 2.0599 2.1816 8.0571 IR Inten -- 5.7107 10.9700 22.7880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 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 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2931 1650.1664 1661.8804 Red. masses -- 8.4155 9.6652 9.8383 Frc consts -- 12.3042 15.5066 16.0093 IR Inten -- 116.1747 76.1135 9.7605 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5610 2708.0687 2717.0931 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0525 4.7361 4.7625 IR Inten -- 37.1588 39.7809 50.7775 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2740 2747.3619 2756.1445 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8620 53.2178 80.6582 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7920 2765.5209 2775.9053 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.3290 203.0977 125.3688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 1088.840322225.987412619.83835 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65749 0.81076 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.8 (Joules/Mol) 82.82955 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.64 254.32 322.29 (Kelvin) 349.16 424.70 438.40 501.80 604.74 625.46 644.63 705.13 802.87 1011.22 1023.10 1075.91 1169.15 1182.56 1228.71 1286.42 1292.42 1365.02 1379.77 1384.16 1417.59 1492.69 1517.58 1591.56 1679.36 1706.07 1718.63 1831.24 1880.98 1903.16 1955.66 1989.23 2081.49 2266.49 2374.22 2391.07 2497.08 3896.30 3909.29 3948.39 3952.84 3965.47 3973.60 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721618D-44 -44.141693 -101.640004 Total V=0 0.373867D+17 16.572718 38.160093 Vib (Bot) 0.934471D-58 -58.029434 -133.617710 Vib (Bot) 1 0.325235D+01 0.512197 1.179378 Vib (Bot) 2 0.244663D+01 0.388569 0.894713 Vib (Bot) 3 0.177707D+01 0.249705 0.574968 Vib (Bot) 4 0.113753D+01 0.055961 0.128856 Vib (Bot) 5 0.881542D+00 -0.054757 -0.126083 Vib (Bot) 6 0.806984D+00 -0.093135 -0.214452 Vib (Bot) 7 0.645998D+00 -0.189769 -0.436958 Vib (Bot) 8 0.622473D+00 -0.205880 -0.474055 Vib (Bot) 9 0.529420D+00 -0.276200 -0.635974 Vib (Bot) 10 0.417659D+00 -0.379178 -0.873091 Vib (Bot) 11 0.399327D+00 -0.398672 -0.917976 Vib (Bot) 12 0.383358D+00 -0.416396 -0.958786 Vib (Bot) 13 0.338290D+00 -0.470711 -1.083853 Vib (Bot) 14 0.279057D+00 -0.554307 -1.276339 Vib (V=0) 0.484146D+03 2.684976 6.182387 Vib (V=0) 1 0.379056D+01 0.578703 1.332513 Vib (V=0) 2 0.299720D+01 0.476716 1.097679 Vib (V=0) 3 0.234607D+01 0.370342 0.852743 Vib (V=0) 4 0.174256D+01 0.241189 0.555358 Vib (V=0) 5 0.151347D+01 0.179973 0.414403 Vib (V=0) 6 0.144933D+01 0.161167 0.371100 Vib (V=0) 7 0.131689D+01 0.119550 0.275275 Vib (V=0) 8 0.129842D+01 0.113415 0.261147 Vib (V=0) 9 0.122821D+01 0.089271 0.205555 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113989D+01 0.056864 0.130933 Vib (V=0) 12 0.113005D+01 0.053098 0.122262 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902043D+06 5.955227 13.712417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000180 0.000000595 0.000000992 2 6 -0.000000984 -0.000000212 0.000000147 3 6 0.000004354 -0.000000316 0.000003275 4 6 0.000005409 -0.000005534 -0.000002717 5 6 -0.000001124 0.000000297 -0.000000621 6 6 0.000000475 -0.000001034 -0.000000186 7 1 0.000000026 -0.000000499 0.000000852 8 1 0.000000095 0.000000137 -0.000000136 9 1 0.000000407 0.000000185 -0.000000940 10 6 0.000001536 0.000002311 -0.000005630 11 6 -0.000001914 0.000005690 -0.000004190 12 1 -0.000000060 0.000000013 -0.000000190 13 1 -0.000000195 -0.000000165 0.000000230 14 1 -0.000000680 -0.000000970 0.000000508 15 8 -0.000004425 0.000001679 0.000002101 16 16 -0.000003167 -0.000003523 0.000003721 17 8 -0.000001203 -0.000000006 0.000000931 18 1 0.000001040 0.000001031 0.000001717 19 1 0.000000232 0.000000321 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005690 RMS 0.000002177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017517 RMS 0.000003558 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 --- -0.03907 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24028 0.26151 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28420 Eigenvalues --- 0.31186 0.40346 0.41841 0.44154 0.46894 Eigenvalues --- 0.49350 0.60788 0.64174 0.67704 0.70873 Eigenvalues --- 0.89976 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70903 0.30534 -0.29623 -0.25696 0.23905 R18 R19 A29 R7 D17 1 -0.17505 0.14829 -0.13238 0.12577 -0.11685 Angle between quadratic step and forces= 89.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75966 0.00000 0.00000 -0.00002 -0.00002 2.75963 R7 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58595 0.00001 0.00000 0.00003 0.00003 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97429 0.00001 0.00000 -0.00017 -0.00017 3.97413 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 4.08161 0.00000 0.00000 -0.00008 -0.00008 4.08153 R19 2.74352 0.00000 0.00000 0.00003 0.00003 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A20 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A23 1.70422 0.00002 0.00000 0.00006 0.00006 1.70428 A24 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13293 A25 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A26 1.74823 -0.00001 0.00000 -0.00004 -0.00004 1.74819 A27 2.11816 0.00001 0.00000 0.00001 0.00001 2.11817 A28 1.98697 0.00001 0.00000 0.00001 0.00001 1.98698 A29 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 D1 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D2 -3.12836 0.00000 0.00000 -0.00004 -0.00004 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00782 0.00000 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13792 0.00000 0.00000 -0.00003 -0.00003 -3.13795 D8 -0.00371 0.00000 0.00000 -0.00002 -0.00002 -0.00373 D9 -0.00310 0.00000 0.00000 0.00004 0.00004 -0.00306 D10 -3.02149 0.00000 0.00000 0.00004 0.00004 -3.02145 D11 3.13994 0.00000 0.00000 0.00006 0.00006 3.14000 D12 0.12154 0.00000 0.00000 0.00006 0.00006 0.12161 D13 -0.02038 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D14 -3.03847 0.00000 0.00000 0.00002 0.00002 -3.03844 D15 2.99652 0.00000 0.00000 -0.00003 -0.00003 2.99649 D16 -0.02156 0.00000 0.00000 0.00002 0.00002 -0.02154 D17 -0.04718 0.00000 0.00000 0.00002 0.00002 -0.04716 D18 -2.79868 0.00000 0.00000 0.00006 0.00006 -2.79862 D19 -3.06055 0.00000 0.00000 0.00002 0.00002 -3.06052 D20 0.47113 0.00000 0.00000 0.00006 0.00006 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05289 0.00000 0.00000 -0.00005 -0.00005 3.05284 D24 -0.09942 0.00000 0.00000 -0.00005 -0.00005 -0.09946 D25 -0.37579 0.00000 0.00000 -0.00011 -0.00011 -0.37590 D26 1.03565 0.00001 0.00000 -0.00003 -0.00003 1.03562 D27 2.90593 0.00001 0.00000 -0.00005 -0.00005 2.90588 D28 2.89229 0.00000 0.00000 -0.00006 -0.00006 2.89224 D29 -1.97945 0.00001 0.00000 0.00002 0.00002 -1.97943 D30 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D31 -0.02338 0.00000 0.00000 0.00002 0.00002 -0.02336 D32 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D33 3.12940 0.00000 0.00000 0.00002 0.00002 3.12942 D34 -0.00451 0.00000 0.00000 0.00002 0.00002 -0.00449 D35 -0.69731 0.00000 0.00000 0.00003 0.00003 -0.69728 D36 -2.87514 0.00000 0.00000 0.00005 0.00005 -2.87509 D37 1.78153 0.00000 0.00000 0.00002 0.00002 1.78155 D38 2.34447 0.00000 0.00000 0.00004 0.00004 2.34451 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-7.114809D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1031 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6007 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5732 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4491 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5873 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5033 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3452 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7962 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9975 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6449 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.209 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3637 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1661 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3615 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8448 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.472 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8444 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2421 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0879 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4891 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7895 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2125 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1775 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1189 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9054 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.964 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1679 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0913 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6882 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2351 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7031 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3528 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3564 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9939 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6586 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9179 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6961 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5314 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3382 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4976 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7162 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4143 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2549 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3394 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1009 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2583 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.953 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.7336 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.0741 -DE/DX = 0.0 ! ! 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