Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7612. 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-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\computaional year 3\exercise 3\DA reaction endo\endo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33085 0.42289 0. C -2.21285 1.40858 -0.29502 C -3.35682 1.17436 -1.16487 C -3.56824 -0.1711 -1.67978 C -2.59299 -1.19465 -1.31437 C -1.52848 -0.91052 -0.52586 H -0.46576 0.59797 0.63525 H -2.08761 2.41685 0.10043 H -2.7567 -2.19773 -1.70614 H -0.79617 -1.67341 -0.26157 C -4.71266 -0.51131 -2.36023 C -4.29687 2.15963 -1.36326 H -4.99738 2.16018 -2.19256 H -4.9119 -1.53157 -2.65584 S -6.14932 -0.09329 -0.48373 O -5.84392 1.3288 -0.40493 O -5.88712 -1.15497 0.4282 H -5.30977 0.20462 -2.90791 H -4.26852 3.096 -0.81737 Add virtual bond connecting atoms O16 and C12 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H13 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4561 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3762 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4602 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3742 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.0005 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(13,16) 2.1456 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4566 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1501 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8576 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9911 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6266 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2597 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1093 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2928 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.5063 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.7575 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6544 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4354 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5592 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.073 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3676 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8033 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7168 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4792 calculate D2E/DX2 analytically ! ! A19 A(4,11,14) 121.512 calculate D2E/DX2 analytically ! ! A20 A(4,11,18) 123.1474 calculate D2E/DX2 analytically ! ! A21 A(14,11,18) 112.6271 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 123.4559 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 99.3146 calculate D2E/DX2 analytically ! ! A24 A(3,12,19) 121.8615 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 113.6441 calculate D2E/DX2 analytically ! ! A26 A(16,12,19) 97.9144 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.8941 calculate D2E/DX2 analytically ! ! A28 A(12,16,15) 122.7977 calculate D2E/DX2 analytically ! ! A29 A(13,16,15) 114.5786 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.309 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9215 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2839 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1397 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.8592 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4687 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2508 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.3164 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 174.7329 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.4466 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.0301 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.535 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.4265 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -173.9317 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.9702 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 161.9405 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -111.0966 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,19) -5.6568 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -25.8313 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 61.1316 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 166.5715 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0039 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8167 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.0476 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 7.1318 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.8533 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 26.1985 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.0933 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -161.0415 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8741 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.4171 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.313 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3959 calculate D2E/DX2 analytically ! ! D35 D(3,12,16,15) -39.9798 calculate D2E/DX2 analytically ! ! D36 D(19,12,16,15) -164.234 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,12) 100.8344 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,13) 134.0033 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 -1.330846 0.422886 0.000000 2 6 0 -2.212855 1.408578 -0.295021 3 6 0 -3.356820 1.174361 -1.164870 4 6 0 -3.568245 -0.171098 -1.679784 5 6 0 -2.592993 -1.194652 -1.314373 6 6 0 -1.528476 -0.910516 -0.525862 7 1 0 -0.465760 0.597970 0.635246 8 1 0 -2.087611 2.416855 0.100429 9 1 0 -2.756696 -2.197734 -1.706136 10 1 0 -0.796175 -1.673407 -0.261568 11 6 0 -4.712658 -0.511309 -2.360231 12 6 0 -4.296870 2.159631 -1.363262 13 1 0 -4.997377 2.160185 -2.192562 14 1 0 -4.911896 -1.531571 -2.655840 15 16 0 -6.149324 -0.093287 -0.483731 16 8 0 -5.843920 1.328805 -0.404925 17 8 0 -5.887125 -1.154965 0.428196 18 1 0 -5.309767 0.204618 -2.907906 19 1 0 -4.268523 3.095998 -0.817370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.454833 1.456074 0.000000 4 C 2.860148 2.500005 1.456055 0.000000 5 C 2.436600 2.821416 2.493593 1.460241 0.000000 6 C 1.446910 2.428963 2.845678 2.457424 1.354872 7 H 1.087458 2.138884 3.454109 3.946675 3.397003 8 H 2.135109 1.090270 2.180749 3.472598 3.911529 9 H 3.436800 3.910562 3.467585 2.183245 1.089243 10 H 2.179159 3.392158 3.934799 3.457259 2.136857 11 C 4.228482 3.768298 2.471572 1.374203 2.460438 12 C 3.697576 2.459337 1.376158 2.462393 3.762553 13 H 4.611831 3.452410 2.172424 2.782129 4.219859 14 H 4.867988 4.637107 3.458803 2.146851 2.700067 15 S 4.870129 4.217463 3.141490 2.845798 3.814507 16 O 4.620876 3.633604 2.605194 3.008932 4.214672 17 O 4.840728 4.538178 3.790259 3.284628 3.726852 18 H 4.933089 4.227003 2.791519 2.163873 3.446471 19 H 4.055067 2.710352 2.155144 3.450806 4.632935 6 7 8 9 10 6 C 0.000000 7 H 2.180153 0.000000 8 H 3.431657 2.494949 0.000000 9 H 2.135065 4.306555 5.000578 0.000000 10 H 1.090009 2.464265 4.304543 2.491052 0.000000 11 C 3.696389 5.314087 4.638951 2.664143 4.592788 12 C 4.217943 4.594586 2.662589 4.634256 5.306673 13 H 4.923451 5.565300 3.713546 4.924299 6.006269 14 H 4.045991 5.927421 5.582443 2.447570 4.763593 15 S 4.692747 5.833768 4.810361 4.175272 5.585905 16 O 4.863357 5.526362 3.943234 4.864214 5.874824 17 O 4.468535 5.701478 5.225097 3.929673 5.163558 18 H 4.606063 6.014404 4.932176 3.705903 5.559010 19 H 4.862611 4.776112 2.461700 5.576659 5.925651 11 12 13 14 15 11 C 0.000000 12 C 2.881102 0.000000 13 H 2.691850 1.085564 0.000000 14 H 1.080747 3.959039 3.721693 0.000000 15 S 2.400001 3.046441 3.053723 2.884085 0.000000 16 O 2.913588 2.000511 2.145571 3.757265 1.456649 17 O 3.093379 4.089594 4.318593 3.256406 1.423910 18 H 1.081221 2.689602 2.105599 1.798942 2.582678 19 H 3.948460 1.084244 1.816075 5.020786 3.717562 16 17 18 19 16 O 0.000000 17 O 2.620128 0.000000 18 H 2.795359 3.648477 0.000000 19 H 2.403114 4.716142 3.716801 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 -2.753585 0.226996 -0.790678 2 6 0 -1.871576 1.212688 -0.495657 3 6 0 -0.727611 0.978471 0.374192 4 6 0 -0.516186 -0.366988 0.889106 5 6 0 -1.491438 -1.390542 0.523695 6 6 0 -2.555955 -1.106406 -0.264816 7 1 0 -3.618671 0.402081 -1.425924 8 1 0 -1.996820 2.220965 -0.891107 9 1 0 -1.327735 -2.393624 0.915458 10 1 0 -3.288256 -1.869296 -0.529110 11 6 0 0.628227 -0.707199 1.569553 12 6 0 0.212439 1.963741 0.572584 13 1 0 0.912946 1.964295 1.401884 14 1 0 0.827465 -1.727461 1.865162 15 16 0 2.064893 -0.289177 -0.306947 16 8 0 1.759489 1.132915 -0.385753 17 8 0 1.802694 -1.350855 -1.218874 18 1 0 1.225336 0.008728 2.117228 19 1 0 0.184093 2.900108 0.026692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6537477 0.8077629 0.6945046 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 341.2137000913 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) = -0.503915334639E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.85D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.96D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=5.20D-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 -- -1.16904 -1.09741 -1.08406 -1.01332 -0.98680 Alpha occ. eigenvalues -- -0.90049 -0.84438 -0.77143 -0.75027 -0.71334 Alpha occ. eigenvalues -- -0.63112 -0.60888 -0.58884 -0.56831 -0.54588 Alpha occ. eigenvalues -- -0.53564 -0.52462 -0.51721 -0.50979 -0.49445 Alpha occ. eigenvalues -- -0.47792 -0.45352 -0.44420 -0.43187 -0.42723 Alpha occ. eigenvalues -- -0.39689 -0.37454 -0.34299 -0.30782 Alpha virt. eigenvalues -- -0.03033 -0.01399 0.01952 0.03310 0.04590 Alpha virt. eigenvalues -- 0.09469 0.10276 0.14427 0.14602 0.16288 Alpha virt. eigenvalues -- 0.17246 0.18420 0.18877 0.19558 0.20827 Alpha virt. eigenvalues -- 0.20994 0.21210 0.21600 0.21706 0.22553 Alpha virt. eigenvalues -- 0.22796 0.22942 0.23673 0.27929 0.28909 Alpha virt. eigenvalues -- 0.29461 0.30080 0.33083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070299 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171670 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.802038 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057291 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846992 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858876 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839375 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858817 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.537168 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.070674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853339 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828115 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819372 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631194 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607660 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829981 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854248 Mulliken charges: 1 1 C -0.216744 2 C -0.070299 3 C -0.171670 4 C 0.197962 5 C -0.246147 6 C -0.057291 7 H 0.153008 8 H 0.141124 9 H 0.160625 10 H 0.141183 11 C -0.537168 12 C -0.070674 13 H 0.146661 14 H 0.171885 15 S 1.180628 16 O -0.631194 17 O -0.607660 18 H 0.170019 19 H 0.145752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063735 2 C 0.070825 3 C -0.171670 4 C 0.197962 5 C -0.085522 6 C 0.083892 11 C -0.195264 12 C 0.221739 15 S 1.180628 16 O -0.631194 17 O -0.607660 APT charges: 1 1 C -0.216744 2 C -0.070299 3 C -0.171670 4 C 0.197962 5 C -0.246147 6 C -0.057291 7 H 0.153008 8 H 0.141124 9 H 0.160625 10 H 0.141183 11 C -0.537168 12 C -0.070674 13 H 0.146661 14 H 0.171885 15 S 1.180628 16 O -0.631194 17 O -0.607660 18 H 0.170019 19 H 0.145752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063735 2 C 0.070825 3 C -0.171670 4 C 0.197962 5 C -0.085522 6 C 0.083892 11 C -0.195264 12 C 0.221739 15 S 1.180628 16 O -0.631194 17 O -0.607660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0103 Y= 1.5111 Z= 2.2696 Tot= 2.7267 N-N= 3.412137000913D+02 E-N=-6.110130717695D+02 KE=-3.439987197266D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.465 4.420 122.600 18.129 2.112 54.293 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 -0.000032439 0.000024882 -0.000012389 2 6 0.000002534 -0.000057188 -0.000022265 3 6 0.000047938 0.000026441 -0.000007121 4 6 0.000138516 0.000025715 0.000064766 5 6 0.000019086 0.000010315 0.000025999 6 6 -0.000004558 0.000003963 -0.000027334 7 1 -0.000001839 -0.000001340 -0.000001118 8 1 -0.000012344 -0.000001668 0.000011923 9 1 0.000007730 0.000003669 -0.000007662 10 1 -0.000008041 0.000002655 0.000008885 11 6 -0.003606373 0.001017295 0.004559936 12 6 -0.000381579 -0.000229982 0.000338899 13 1 -0.000033349 -0.000006297 -0.000058174 14 1 -0.000010643 -0.000026760 -0.000028444 15 16 0.003508697 -0.001073698 -0.004426755 16 8 0.000435790 0.000291556 -0.000303798 17 8 -0.000029730 0.000038245 -0.000077557 18 1 -0.000003092 -0.000000034 -0.000036473 19 1 -0.000036306 -0.000047769 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559936 RMS 0.001097277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012954302 RMS 0.002863224 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 --- -0.07757 0.00687 0.00837 0.00901 0.01110 Eigenvalues --- 0.01649 0.01665 0.01985 0.02262 0.02311 Eigenvalues --- 0.02473 0.02705 0.02910 0.03044 0.03307 Eigenvalues --- 0.03706 0.06394 0.07580 0.07905 0.08568 Eigenvalues --- 0.09471 0.10294 0.10804 0.10943 0.11158 Eigenvalues --- 0.11262 0.13792 0.14835 0.14988 0.16495 Eigenvalues --- 0.19209 0.20795 0.24393 0.26263 0.26368 Eigenvalues --- 0.26798 0.27163 0.27486 0.27949 0.28063 Eigenvalues --- 0.29667 0.40522 0.41376 0.43051 0.46024 Eigenvalues --- 0.48819 0.57163 0.63806 0.66570 0.70466 Eigenvalues --- 0.80723 Eigenvectors required to have negative eigenvalues: R16 D28 D20 D17 D30 1 -0.65520 0.29151 -0.28174 -0.23854 0.22293 R19 R18 R9 A27 R7 1 0.20360 -0.16484 0.16240 -0.13845 0.13598 RFO step: Lambda0=1.544279284D-03 Lambda=-2.37743757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03974735 RMS(Int)= 0.00078619 Iteration 2 RMS(Cart)= 0.00121229 RMS(Int)= 0.00026527 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00026527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.00023 0.00000 -0.00330 -0.00330 2.55766 R2 2.73426 0.00060 0.00000 0.00335 0.00335 2.73761 R3 2.05500 0.00000 0.00000 0.00074 0.00074 2.05574 R4 2.75158 -0.00038 0.00000 0.00744 0.00744 2.75902 R5 2.06031 0.00000 0.00000 0.00021 0.00021 2.06052 R6 2.75155 -0.00266 0.00000 0.00803 0.00803 2.75958 R7 2.60056 -0.00245 0.00000 -0.01569 -0.01569 2.58487 R8 2.75946 -0.00025 0.00000 0.00072 0.00072 2.76018 R9 2.59687 0.00054 0.00000 0.00070 0.00070 2.59756 R10 2.56034 0.00031 0.00000 -0.00168 -0.00169 2.55865 R11 2.05837 0.00000 0.00000 0.00072 0.00072 2.05909 R12 2.05982 -0.00001 0.00000 0.00021 0.00021 2.06003 R13 2.04232 0.00004 0.00000 0.00362 0.00362 2.04594 R14 2.04321 0.00002 0.00000 0.00492 0.00492 2.04813 R15 2.05142 -0.00008 0.00000 -0.00271 -0.00250 2.04892 R16 3.78042 -0.00412 0.00000 0.19010 0.19009 3.97050 R17 2.04892 -0.00004 0.00000 -0.00235 -0.00235 2.04658 R18 4.05454 -0.00077 0.00000 0.02537 0.02527 4.07981 R19 2.75267 0.00053 0.00000 -0.00987 -0.00987 2.74280 R20 2.69080 -0.00008 0.00000 0.00417 0.00417 2.69497 A1 2.09702 0.00001 0.00000 0.00126 0.00126 2.09827 A2 2.12682 0.00000 0.00000 0.00058 0.00058 2.12739 A3 2.05933 -0.00001 0.00000 -0.00184 -0.00184 2.05750 A4 2.12278 -0.00096 0.00000 0.00116 0.00117 2.12395 A5 2.11638 0.00048 0.00000 0.00164 0.00163 2.11801 A6 2.04394 0.00047 0.00000 -0.00278 -0.00278 2.04116 A7 2.06460 0.00108 0.00000 -0.00413 -0.00413 2.06047 A8 2.10323 0.00529 0.00000 -0.00089 -0.00090 2.10233 A9 2.10762 -0.00655 0.00000 0.00567 0.00566 2.11328 A10 2.05131 0.00054 0.00000 0.00083 0.00083 2.05215 A11 2.12327 -0.00343 0.00000 -0.00089 -0.00089 2.12238 A12 2.10199 0.00268 0.00000 -0.00038 -0.00039 2.10161 A13 2.12161 -0.00077 0.00000 0.00089 0.00089 2.12249 A14 2.04331 0.00039 0.00000 -0.00074 -0.00074 2.04257 A15 2.11826 0.00039 0.00000 -0.00014 -0.00014 2.11812 A16 2.10842 0.00006 0.00000 0.00008 0.00008 2.10850 A17 2.05455 -0.00003 0.00000 -0.00095 -0.00095 2.05360 A18 2.12021 -0.00003 0.00000 0.00086 0.00087 2.12108 A19 2.12078 0.00001 0.00000 -0.00277 -0.00298 2.11781 A20 2.14933 0.00000 0.00000 -0.00605 -0.00626 2.14307 A21 1.96571 -0.00002 0.00000 -0.00208 -0.00230 1.96341 A22 2.15471 0.00142 0.00000 0.01255 0.01117 2.16588 A23 1.73337 -0.01295 0.00000 -0.03260 -0.03245 1.70092 A24 2.12688 0.00094 0.00000 0.00622 0.00563 2.13251 A25 1.98346 -0.00176 0.00000 -0.00416 -0.00518 1.97828 A26 1.70893 0.00960 0.00000 0.03434 0.03447 1.74340 A27 2.28453 0.00010 0.00000 -0.00766 -0.00766 2.27687 A28 2.14322 -0.00946 0.00000 -0.02170 -0.02242 2.12081 A29 1.99977 -0.00688 0.00000 -0.00975 -0.00877 1.99100 D1 -0.02593 -0.00064 0.00000 0.00192 0.00192 -0.02401 D2 3.12953 -0.00005 0.00000 0.00005 0.00005 3.12958 D3 3.12277 -0.00053 0.00000 0.00245 0.00246 3.12522 D4 -0.00495 0.00007 0.00000 0.00058 0.00058 -0.00438 D5 -0.00244 -0.00050 0.00000 -0.00008 -0.00008 -0.00252 D6 -3.13914 0.00023 0.00000 0.00037 0.00037 -3.13876 D7 3.13232 -0.00061 0.00000 -0.00058 -0.00058 3.13174 D8 -0.00438 0.00013 0.00000 -0.00013 -0.00013 -0.00451 D9 0.04043 0.00165 0.00000 -0.00331 -0.00330 0.03713 D10 3.04966 -0.00046 0.00000 0.00259 0.00258 3.05224 D11 -3.11448 0.00108 0.00000 -0.00148 -0.00147 -3.11595 D12 -0.10525 -0.00103 0.00000 0.00442 0.00441 -0.10084 D13 -0.02679 -0.00149 0.00000 0.00270 0.00269 -0.02410 D14 2.99196 -0.00324 0.00000 -0.00139 -0.00139 2.99057 D15 -3.03568 -0.00031 0.00000 -0.00269 -0.00270 -3.03838 D16 -0.01693 -0.00205 0.00000 -0.00678 -0.00678 -0.02372 D17 2.82639 0.00001 0.00000 0.06608 0.06610 2.89249 D18 -1.93900 -0.00647 0.00000 -0.04139 -0.04136 -1.98036 D19 -0.09873 -0.00332 0.00000 -0.01966 -0.01972 -0.11845 D20 -0.45084 -0.00155 0.00000 0.07136 0.07139 -0.37945 D21 1.06695 -0.00803 0.00000 -0.03611 -0.03607 1.03088 D22 2.90722 -0.00488 0.00000 -0.01437 -0.01443 2.89279 D23 0.00007 0.00038 0.00000 -0.00088 -0.00088 -0.00081 D24 -3.13839 -0.00019 0.00000 -0.00251 -0.00251 -3.14091 D25 -3.02025 0.00255 0.00000 0.00319 0.00319 -3.01706 D26 0.12447 0.00198 0.00000 0.00156 0.00156 0.12603 D27 -3.03431 0.00097 0.00000 -0.02161 -0.02158 -3.05589 D28 0.45725 0.00100 0.00000 0.01779 0.01775 0.47500 D29 -0.01908 -0.00099 0.00000 -0.02573 -0.02570 -0.04478 D30 -2.81071 -0.00096 0.00000 0.01367 0.01364 -2.79707 D31 0.01526 0.00063 0.00000 -0.00042 -0.00042 0.01484 D32 -3.13142 -0.00014 0.00000 -0.00090 -0.00090 -3.13231 D33 -3.12960 0.00123 0.00000 0.00128 0.00128 -3.12832 D34 0.00691 0.00046 0.00000 0.00081 0.00081 0.00771 D35 -0.69778 0.00013 0.00000 0.00301 0.00226 -0.69552 D36 -2.86642 -0.00005 0.00000 -0.00447 -0.00408 -2.87051 D37 1.75989 0.00081 0.00000 0.02058 0.02101 1.78090 D38 2.33880 -0.00082 0.00000 0.00712 0.00670 2.34550 Item Value Threshold Converged? Maximum Force 0.012954 0.000450 NO RMS Force 0.002863 0.000300 NO Maximum Displacement 0.138957 0.001800 NO RMS Displacement 0.040550 0.001200 NO Predicted change in Energy=-4.447128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322331 0.429934 -0.005464 2 6 0 -2.190305 1.423202 -0.308586 3 6 0 -3.347007 1.194825 -1.169702 4 6 0 -3.576809 -0.159018 -1.666489 5 6 0 -2.612387 -1.189808 -1.291286 6 6 0 -1.540896 -0.909414 -0.512472 7 1 0 -0.451245 0.599994 0.623587 8 1 0 -2.049742 2.435271 0.072056 9 1 0 -2.792120 -2.196554 -1.667372 10 1 0 -0.817283 -1.677953 -0.240278 11 6 0 -4.730660 -0.495359 -2.333532 12 6 0 -4.264796 2.187919 -1.375741 13 1 0 -5.013036 2.170821 -2.160233 14 1 0 -4.931833 -1.516738 -2.630976 15 16 0 -6.138258 -0.154781 -0.532420 16 8 0 -5.884418 1.268419 -0.403134 17 8 0 -5.866878 -1.228499 0.366071 18 1 0 -5.312742 0.223392 -2.898557 19 1 0 -4.231190 3.125687 -0.835042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353455 0.000000 3 C 2.457604 1.460012 0.000000 4 C 2.861562 2.503939 1.460307 0.000000 5 C 2.437447 2.823415 2.498184 1.460622 0.000000 6 C 1.448683 2.429897 2.849879 2.457598 1.353981 7 H 1.087850 2.137977 3.457621 3.948378 3.397155 8 H 2.134599 1.090381 2.182560 3.476321 3.913627 9 H 3.438118 3.912942 3.472322 2.183412 1.089624 10 H 2.180230 3.392200 3.939059 3.457778 2.136656 11 C 4.229984 3.772888 2.475019 1.374570 2.460816 12 C 3.691378 2.455021 1.367855 2.462920 3.761201 13 H 4.614652 3.457649 2.170109 2.781130 4.220428 14 H 4.869430 4.642490 3.464039 2.147028 2.698422 15 S 4.879828 4.257518 3.165224 2.801277 3.752190 16 O 4.655516 3.698563 2.651697 2.993109 4.187826 17 O 4.851942 4.582997 3.818487 3.243379 3.652402 18 H 4.933155 4.230497 2.792263 2.162797 3.445631 19 H 4.051757 2.709395 2.149885 3.450914 4.631650 6 7 8 9 10 6 C 0.000000 7 H 2.180890 0.000000 8 H 3.433296 2.495520 0.000000 9 H 2.134498 4.306839 5.003053 0.000000 10 H 1.090118 2.463593 4.305244 2.491089 0.000000 11 C 3.696254 5.315801 4.643573 2.663788 4.592903 12 C 4.214065 4.589335 2.657775 4.634375 5.302791 13 H 4.925314 5.570196 3.719430 4.924362 6.008630 14 H 4.044175 5.928608 5.588489 2.443165 4.761402 15 S 4.658928 5.852192 4.877471 4.080882 5.542398 16 O 4.860154 5.569588 4.036346 4.813174 5.863744 17 O 4.425808 5.721781 5.299074 3.811320 5.105691 18 H 4.604723 6.015104 4.936003 3.704793 5.557941 19 H 4.860429 4.774380 2.461345 5.575835 5.923130 11 12 13 14 15 11 C 0.000000 12 C 2.886932 0.000000 13 H 2.686687 1.084242 0.000000 14 H 1.082662 3.968001 3.718371 0.000000 15 S 2.311132 3.115973 3.053575 2.777468 0.000000 16 O 2.858060 2.101100 2.158943 3.691585 1.451429 17 O 3.019328 4.156018 4.320490 3.152727 1.426115 18 H 1.083825 2.697503 2.104145 1.801317 2.534383 19 H 3.950559 1.083002 1.810851 5.026767 3.806567 16 17 18 19 16 O 0.000000 17 O 2.612772 0.000000 18 H 2.765146 3.615640 0.000000 19 H 2.523718 4.803861 3.721715 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 -2.777693 0.144708 -0.763131 2 6 0 -1.936778 1.171340 -0.497181 3 6 0 -0.762255 1.000276 0.353035 4 6 0 -0.484280 -0.332866 0.880254 5 6 0 -1.421391 -1.401762 0.544545 6 6 0 -2.511260 -1.174033 -0.225901 7 1 0 -3.661883 0.272102 -1.383934 8 1 0 -2.113494 2.168650 -0.901007 9 1 0 -1.205752 -2.392675 0.943134 10 1 0 -3.214408 -1.970930 -0.468587 11 6 0 0.688142 -0.616832 1.539217 12 6 0 0.127164 2.025783 0.521248 13 1 0 0.885929 2.051442 1.295327 14 1 0 0.924615 -1.623714 1.859261 15 16 0 2.060533 -0.279456 -0.289457 16 8 0 1.761279 1.131602 -0.450723 17 8 0 1.810446 -1.383446 -1.156906 18 1 0 1.255261 0.133453 2.077849 19 1 0 0.057507 2.948037 -0.042214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592555 0.8137646 0.6903581 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 341.2590424601 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: "H:\computaional year 3\exercise 3\DA reaction endo\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.017023 -0.003672 -0.010750 Ang= 2.35 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) = -0.539214814194E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 0.000118232 -0.000326609 -0.000012826 2 6 -0.000282888 0.000118710 -0.000318569 3 6 0.001044878 -0.001189810 0.000255936 4 6 0.001139434 0.000343631 0.000282300 5 6 -0.000259953 0.000137746 -0.000218486 6 6 0.000159451 0.000223456 0.000172843 7 1 -0.000013935 -0.000000926 0.000004618 8 1 0.000000996 -0.000005402 0.000003883 9 1 -0.000000824 -0.000004253 0.000011661 10 1 -0.000004579 -0.000003460 -0.000000721 11 6 -0.000846479 -0.000102248 0.000066618 12 6 -0.001514290 0.000157955 0.000540533 13 1 0.000054143 -0.000006381 -0.000289266 14 1 0.000209426 -0.000142034 -0.000353699 15 16 -0.000585689 -0.000844428 0.000154898 16 8 0.000288660 0.001344431 0.000095415 17 8 0.000047665 -0.000147228 0.000190576 18 1 0.000216342 0.000075625 -0.000430397 19 1 0.000229412 0.000371225 -0.000155317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514290 RMS 0.000453745 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 0.001827809 RMS 0.000434418 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 --- -0.08072 0.00687 0.00836 0.00899 0.01110 Eigenvalues --- 0.01652 0.01674 0.01973 0.02275 0.02310 Eigenvalues --- 0.02634 0.02703 0.02884 0.03045 0.03274 Eigenvalues --- 0.03702 0.06385 0.07642 0.07903 0.08548 Eigenvalues --- 0.09474 0.10294 0.10804 0.10943 0.11157 Eigenvalues --- 0.11262 0.13790 0.14836 0.14992 0.16495 Eigenvalues --- 0.19234 0.21035 0.24407 0.26263 0.26366 Eigenvalues --- 0.26798 0.27156 0.27487 0.27953 0.28063 Eigenvalues --- 0.29660 0.40527 0.41407 0.43068 0.46021 Eigenvalues --- 0.48928 0.57375 0.63806 0.66571 0.70476 Eigenvalues --- 0.81124 Eigenvectors required to have negative eigenvalues: R16 D20 D28 D17 D30 1 -0.66273 -0.28506 0.28258 -0.23841 0.21320 R19 R18 R9 A27 R7 1 0.20002 -0.16509 0.16060 -0.13454 0.13238 RFO step: Lambda0=2.751627545D-07 Lambda=-4.52252162D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623629 RMS(Int)= 0.00001780 Iteration 2 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55766 0.00016 0.00000 0.00042 0.00042 2.55808 R2 2.73761 -0.00028 0.00000 -0.00028 -0.00029 2.73733 R3 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R4 2.75902 -0.00023 0.00000 -0.00104 -0.00104 2.75798 R5 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R6 2.75958 -0.00014 0.00000 -0.00052 -0.00052 2.75906 R7 2.58487 0.00155 0.00000 0.00183 0.00183 2.58670 R8 2.76018 -0.00020 0.00000 -0.00030 -0.00030 2.75988 R9 2.59756 0.00074 0.00000 -0.00012 -0.00012 2.59744 R10 2.55865 0.00012 0.00000 0.00024 0.00024 2.55889 R11 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R12 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04594 0.00019 0.00000 0.00013 0.00013 2.04606 R14 2.04813 0.00016 0.00000 -0.00018 -0.00018 2.04795 R15 2.04892 0.00018 0.00000 0.00080 0.00080 2.04972 R16 3.97050 0.00017 0.00000 -0.00570 -0.00570 3.96480 R17 2.04658 0.00025 0.00000 0.00054 0.00054 2.04711 R18 4.07981 0.00006 0.00000 0.00116 0.00117 4.08098 R19 2.74280 0.00104 0.00000 0.00159 0.00159 2.74440 R20 2.69497 0.00024 0.00000 -0.00038 -0.00038 2.69458 A1 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A2 2.12739 0.00003 0.00000 -0.00010 -0.00010 2.12729 A3 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A4 2.12395 0.00009 0.00000 -0.00034 -0.00034 2.12361 A5 2.11801 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A6 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A7 2.06047 -0.00004 0.00000 0.00066 0.00066 2.06113 A8 2.10233 -0.00051 0.00000 0.00098 0.00098 2.10330 A9 2.11328 0.00058 0.00000 -0.00122 -0.00122 2.11206 A10 2.05215 0.00002 0.00000 -0.00007 -0.00007 2.05208 A11 2.12238 0.00019 0.00000 -0.00065 -0.00065 2.12172 A12 2.10161 -0.00019 0.00000 0.00091 0.00091 2.10252 A13 2.12249 0.00005 0.00000 -0.00028 -0.00028 2.12221 A14 2.04257 -0.00002 0.00000 0.00026 0.00026 2.04283 A15 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A16 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A17 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A18 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A19 2.11781 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A20 2.14307 -0.00015 0.00000 -0.00018 -0.00018 2.14289 A21 1.96341 0.00004 0.00000 -0.00053 -0.00053 1.96288 A22 2.16588 -0.00029 0.00000 -0.00235 -0.00237 2.16351 A23 1.70092 0.00183 0.00000 0.00468 0.00469 1.70561 A24 2.13251 -0.00006 0.00000 0.00089 0.00087 2.13338 A25 1.97828 0.00025 0.00000 0.00024 0.00022 1.97851 A26 1.74340 -0.00116 0.00000 0.00160 0.00159 1.74500 A27 2.27687 -0.00013 0.00000 -0.00032 -0.00032 2.27656 A28 2.12081 0.00100 0.00000 -0.00258 -0.00258 2.11822 A29 1.99100 0.00063 0.00000 -0.00489 -0.00489 1.98611 D1 -0.02401 0.00010 0.00000 0.00052 0.00052 -0.02348 D2 3.12958 0.00000 0.00000 -0.00019 -0.00019 3.12939 D3 3.12522 0.00009 0.00000 0.00059 0.00059 3.12581 D4 -0.00438 -0.00001 0.00000 -0.00012 -0.00012 -0.00450 D5 -0.00252 0.00008 0.00000 0.00064 0.00064 -0.00188 D6 -3.13876 -0.00003 0.00000 0.00051 0.00051 -3.13825 D7 3.13174 0.00009 0.00000 0.00058 0.00058 3.13231 D8 -0.00451 -0.00002 0.00000 0.00045 0.00045 -0.00406 D9 0.03713 -0.00026 0.00000 -0.00213 -0.00213 0.03500 D10 3.05224 0.00006 0.00000 0.00155 0.00155 3.05379 D11 -3.11595 -0.00016 0.00000 -0.00144 -0.00145 -3.11740 D12 -0.10084 0.00016 0.00000 0.00223 0.00223 -0.09860 D13 -0.02410 0.00023 0.00000 0.00255 0.00255 -0.02155 D14 2.99057 0.00050 0.00000 0.00432 0.00432 2.99489 D15 -3.03838 0.00000 0.00000 -0.00132 -0.00132 -3.03970 D16 -0.02372 0.00027 0.00000 0.00046 0.00046 -0.02326 D17 2.89249 -0.00027 0.00000 -0.00288 -0.00287 2.88962 D18 -1.98036 0.00085 0.00000 0.00382 0.00381 -1.97655 D19 -0.11845 0.00068 0.00000 0.00933 0.00933 -0.10912 D20 -0.37945 0.00001 0.00000 0.00106 0.00106 -0.37839 D21 1.03088 0.00113 0.00000 0.00775 0.00775 1.03863 D22 2.89279 0.00096 0.00000 0.01326 0.01326 2.90605 D23 -0.00081 -0.00006 0.00000 -0.00152 -0.00152 -0.00234 D24 -3.14091 0.00001 0.00000 -0.00162 -0.00162 3.14065 D25 -3.01706 -0.00036 0.00000 -0.00316 -0.00316 -3.02022 D26 0.12603 -0.00028 0.00000 -0.00326 -0.00326 0.12277 D27 -3.05589 -0.00049 0.00000 -0.00501 -0.00501 -3.06091 D28 0.47500 0.00025 0.00000 -0.00170 -0.00170 0.47330 D29 -0.04478 -0.00019 0.00000 -0.00326 -0.00326 -0.04804 D30 -2.79707 0.00054 0.00000 0.00005 0.00005 -2.79702 D31 0.01484 -0.00010 0.00000 -0.00010 -0.00010 0.01473 D32 -3.13231 0.00001 0.00000 0.00003 0.00003 -3.13228 D33 -3.12832 -0.00017 0.00000 0.00000 0.00000 -3.12832 D34 0.00771 -0.00006 0.00000 0.00014 0.00014 0.00785 D35 -0.69552 0.00015 0.00000 -0.00250 -0.00250 -0.69802 D36 -2.87051 -0.00002 0.00000 -0.00529 -0.00529 -2.87580 D37 1.78090 -0.00007 0.00000 0.00037 0.00037 1.78127 D38 2.34550 0.00011 0.00000 -0.00096 -0.00096 2.34454 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.021263 0.001800 NO RMS Displacement 0.006230 0.001200 NO Predicted change in Energy=-2.248660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321938 0.429140 -0.005420 2 6 0 -2.191774 1.421567 -0.306943 3 6 0 -3.348320 1.191871 -1.166980 4 6 0 -3.575370 -0.160899 -1.667125 5 6 0 -2.609771 -1.190860 -1.293284 6 6 0 -1.538678 -0.909761 -0.513960 7 1 0 -0.450914 0.599891 0.623450 8 1 0 -2.052674 2.433313 0.075046 9 1 0 -2.788035 -2.197404 -1.670486 10 1 0 -0.814045 -1.677668 -0.242723 11 6 0 -4.727293 -0.496127 -2.337915 12 6 0 -4.268392 2.183986 -1.373975 13 1 0 -5.014547 2.163786 -2.160960 14 1 0 -4.924861 -1.516257 -2.642228 15 16 0 -6.144678 -0.148252 -0.523607 16 8 0 -5.887481 1.275422 -0.396730 17 8 0 -5.874332 -1.220738 0.376345 18 1 0 -5.308874 0.224113 -2.901375 19 1 0 -4.231957 3.126217 -0.840701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353677 0.000000 3 C 2.457072 1.459460 0.000000 4 C 2.861358 2.503724 1.460029 0.000000 5 C 2.437521 2.823538 2.497762 1.460465 0.000000 6 C 1.448532 2.429914 2.849227 2.457376 1.354105 7 H 1.087803 2.138078 3.457028 3.948134 3.397252 8 H 2.134750 1.090364 2.182316 3.476162 3.913734 9 H 3.438113 3.913021 3.471977 2.183406 1.089583 10 H 2.180117 3.392274 3.938408 3.457517 2.136655 11 C 4.230023 3.772434 2.474267 1.374505 2.461261 12 C 3.692427 2.456050 1.368821 2.462662 3.761266 13 H 4.614186 3.457791 2.170007 2.778357 4.217756 14 H 4.870153 4.642643 3.463495 2.146846 2.699107 15 S 4.884744 4.258724 3.166936 2.812319 3.764971 16 O 4.659775 3.699686 2.654733 3.003794 4.198779 17 O 4.857174 4.583655 3.818805 3.253345 3.666867 18 H 4.931962 4.228627 2.790780 2.162555 3.445760 19 H 4.054643 2.711655 2.151503 3.452422 4.633948 6 7 8 9 10 6 C 0.000000 7 H 2.180821 0.000000 8 H 3.433258 2.495560 0.000000 9 H 2.134589 4.306871 5.003117 0.000000 10 H 1.090112 2.463614 4.305269 2.491038 0.000000 11 C 3.696643 5.315859 4.643015 2.664681 4.593406 12 C 4.214526 4.590447 2.659179 4.634216 5.303265 13 H 4.923511 5.570050 3.720895 4.921169 6.006715 14 H 4.045194 5.929497 5.588572 2.444232 4.762614 15 S 4.668535 5.856142 4.875178 4.096512 5.552807 16 O 4.868352 5.572555 4.033489 4.825924 5.872326 17 O 4.437031 5.726187 5.296030 3.829964 5.118451 18 H 4.604323 6.013765 4.933810 3.705869 5.557760 19 H 4.863088 4.777274 2.463328 5.578028 5.925961 11 12 13 14 15 11 C 0.000000 12 C 2.884922 0.000000 13 H 2.681225 1.084666 0.000000 14 H 1.082730 3.966260 3.712463 0.000000 15 S 2.328457 3.111738 3.050187 2.801419 0.000000 16 O 2.872737 2.098082 2.159563 3.709767 1.452273 17 O 3.034463 4.151482 4.316497 3.178146 1.425912 18 H 1.083730 2.693817 2.096944 1.800975 2.547745 19 H 3.950745 1.083286 1.811575 5.027741 3.805417 16 17 18 19 16 O 0.000000 17 O 2.613165 0.000000 18 H 2.777279 3.626400 0.000000 19 H 2.522561 4.803604 3.718646 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 -2.776828 0.154216 -0.768544 2 6 0 -1.931307 1.176334 -0.498707 3 6 0 -0.760149 0.997439 0.353589 4 6 0 -0.491185 -0.337069 0.881256 5 6 0 -1.432150 -1.400916 0.541002 6 6 0 -2.518462 -1.166520 -0.232681 7 1 0 -3.658602 0.287133 -1.391540 8 1 0 -2.101848 2.175071 -0.901612 9 1 0 -1.222651 -2.393505 0.938580 10 1 0 -3.224650 -1.959650 -0.478827 11 6 0 0.676283 -0.625827 1.546765 12 6 0 0.134624 2.018467 0.528387 13 1 0 0.889106 2.036203 1.307453 14 1 0 0.904697 -1.633117 1.871569 15 16 0 2.064930 -0.280834 -0.290176 16 8 0 1.767739 1.132145 -0.445942 17 8 0 1.814673 -1.380274 -1.163003 18 1 0 1.243782 0.122399 2.087664 19 1 0 0.067043 2.947091 -0.025326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573228 0.8107111 0.6893527 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 341.0755804436 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: "H:\computaional year 3\exercise 3\DA reaction endo\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001831 0.000987 0.001223 Ang= -0.28 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) = -0.540723565956E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.000003403 0.000002557 0.000000071 2 6 -0.000001544 -0.000010063 -0.000003846 3 6 0.000037803 0.000082252 -0.000023302 4 6 -0.000154416 -0.000021485 0.000019661 5 6 0.000008023 -0.000015029 0.000015559 6 6 -0.000004842 -0.000002249 -0.000006184 7 1 0.000000130 0.000000972 -0.000000720 8 1 0.000001437 -0.000000469 -0.000000038 9 1 0.000000395 0.000001694 -0.000001315 10 1 -0.000000276 -0.000000030 -0.000000302 11 6 0.000018847 0.000070995 0.000100326 12 6 -0.000151089 -0.000038484 0.000051671 13 1 0.000031728 0.000011427 -0.000001067 14 1 -0.000068235 0.000049372 0.000104150 15 16 0.000195392 -0.000032677 -0.000200673 16 8 0.000086020 -0.000067591 -0.000109759 17 8 -0.000002477 0.000029283 -0.000049118 18 1 -0.000039464 -0.000042953 0.000085025 19 1 0.000045969 -0.000017525 0.000019859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200673 RMS 0.000061551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854624 RMS 0.000188770 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 --- -0.08346 0.00311 0.00782 0.00858 0.01108 Eigenvalues --- 0.01342 0.01682 0.01881 0.02199 0.02279 Eigenvalues --- 0.02421 0.02715 0.02864 0.03037 0.03215 Eigenvalues --- 0.03647 0.06298 0.07847 0.07956 0.08548 Eigenvalues --- 0.09563 0.10293 0.10805 0.10943 0.11157 Eigenvalues --- 0.11262 0.13790 0.14837 0.15017 0.16496 Eigenvalues --- 0.19304 0.22529 0.24749 0.26263 0.26367 Eigenvalues --- 0.26808 0.27156 0.27493 0.28010 0.28066 Eigenvalues --- 0.29671 0.40565 0.41533 0.43206 0.46021 Eigenvalues --- 0.49307 0.58436 0.63806 0.66570 0.70530 Eigenvalues --- 0.83190 Eigenvectors required to have negative eigenvalues: R16 D20 D28 D17 R19 1 -0.67435 -0.25059 0.24870 -0.24295 0.20154 D30 A29 R9 R18 A26 1 0.19102 -0.17005 0.15394 -0.14796 0.14407 RFO step: Lambda0=4.628844358D-06 Lambda=-6.78769472D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220735 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 0.00001 0.00000 -0.00017 -0.00017 2.55791 R2 2.73733 0.00004 0.00000 0.00017 0.00017 2.73750 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R4 2.75798 -0.00003 0.00000 0.00034 0.00034 2.75832 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75906 -0.00015 0.00000 0.00050 0.00050 2.75956 R7 2.58670 -0.00018 0.00000 -0.00066 -0.00066 2.58604 R8 2.75988 0.00000 0.00000 0.00020 0.00020 2.76008 R9 2.59744 -0.00009 0.00000 -0.00034 -0.00034 2.59710 R10 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04603 R14 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R15 2.04972 -0.00002 0.00000 -0.00023 -0.00023 2.04949 R16 3.96480 -0.00029 0.00000 0.00766 0.00766 3.97246 R17 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04708 R18 4.08098 -0.00006 0.00000 0.00056 0.00056 4.08154 R19 2.74440 -0.00001 0.00000 -0.00078 -0.00078 2.74361 R20 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 A1 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A2 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A4 2.12361 -0.00005 0.00000 0.00015 0.00015 2.12375 A5 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A6 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A7 2.06113 0.00006 0.00000 -0.00024 -0.00024 2.06090 A8 2.10330 0.00033 0.00000 -0.00013 -0.00013 2.10317 A9 2.11206 -0.00040 0.00000 0.00035 0.00035 2.11241 A10 2.05208 0.00003 0.00000 -0.00004 -0.00004 2.05204 A11 2.12172 -0.00019 0.00000 0.00034 0.00034 2.12207 A12 2.10252 0.00014 0.00000 -0.00028 -0.00028 2.10224 A13 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12233 A14 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A15 2.11814 0.00002 0.00000 -0.00001 -0.00001 2.11814 A16 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A17 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A18 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A19 2.11750 0.00004 0.00000 0.00032 0.00032 2.11782 A20 2.14289 0.00005 0.00000 0.00026 0.00026 2.14315 A21 1.96288 -0.00003 0.00000 0.00007 0.00007 1.96295 A22 2.16351 0.00010 0.00000 0.00063 0.00063 2.16414 A23 1.70561 -0.00085 0.00000 -0.00134 -0.00134 1.70427 A24 2.13338 0.00000 0.00000 -0.00035 -0.00035 2.13302 A25 1.97851 -0.00008 0.00000 0.00002 0.00001 1.97852 A26 1.74500 0.00068 0.00000 0.00239 0.00239 1.74739 A27 2.27656 0.00004 0.00000 0.00050 0.00050 2.27705 A28 2.11822 -0.00053 0.00000 0.00014 0.00014 2.11836 A29 1.98611 -0.00038 0.00000 0.00091 0.00091 1.98702 D1 -0.02348 -0.00005 0.00000 0.00006 0.00006 -0.02342 D2 3.12939 -0.00001 0.00000 0.00002 0.00002 3.12940 D3 3.12581 -0.00004 0.00000 0.00005 0.00005 3.12586 D4 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D5 -0.00188 -0.00003 0.00000 0.00020 0.00020 -0.00168 D6 -3.13825 0.00002 0.00000 0.00019 0.00019 -3.13805 D7 3.13231 -0.00004 0.00000 0.00021 0.00021 3.13253 D8 -0.00406 0.00001 0.00000 0.00021 0.00021 -0.00385 D9 0.03500 0.00011 0.00000 -0.00052 -0.00052 0.03448 D10 3.05379 -0.00004 0.00000 -0.00069 -0.00069 3.05311 D11 -3.11740 0.00007 0.00000 -0.00047 -0.00047 -3.11787 D12 -0.09860 -0.00008 0.00000 -0.00064 -0.00064 -0.09924 D13 -0.02155 -0.00010 0.00000 0.00069 0.00069 -0.02086 D14 2.99489 -0.00023 0.00000 0.00093 0.00093 2.99582 D15 -3.03970 0.00000 0.00000 0.00090 0.00090 -3.03880 D16 -0.02326 -0.00013 0.00000 0.00114 0.00114 -0.02212 D17 2.88962 -0.00002 0.00000 0.00224 0.00224 2.89187 D18 -1.97655 -0.00046 0.00000 -0.00236 -0.00236 -1.97891 D19 -0.10912 -0.00022 0.00000 -0.00048 -0.00048 -0.10960 D20 -0.37839 -0.00014 0.00000 0.00203 0.00203 -0.37636 D21 1.03863 -0.00058 0.00000 -0.00257 -0.00257 1.03605 D22 2.90605 -0.00034 0.00000 -0.00069 -0.00069 2.90536 D23 -0.00234 0.00002 0.00000 -0.00045 -0.00045 -0.00279 D24 3.14065 -0.00001 0.00000 -0.00041 -0.00041 3.14024 D25 -3.02022 0.00017 0.00000 -0.00073 -0.00073 -3.02096 D26 0.12277 0.00014 0.00000 -0.00069 -0.00069 0.12208 D27 -3.06091 0.00017 0.00000 0.00057 0.00057 -3.06034 D28 0.47330 0.00000 0.00000 -0.00148 -0.00148 0.47182 D29 -0.04804 0.00003 0.00000 0.00083 0.00083 -0.04721 D30 -2.79702 -0.00015 0.00000 -0.00122 -0.00122 -2.79824 D31 0.01473 0.00005 0.00000 0.00001 0.00001 0.01474 D32 -3.13228 -0.00001 0.00000 0.00001 0.00001 -3.13227 D33 -3.12832 0.00008 0.00000 -0.00004 -0.00004 -3.12835 D34 0.00785 0.00003 0.00000 -0.00003 -0.00003 0.00782 D35 -0.69802 -0.00006 0.00000 0.00054 0.00054 -0.69747 D36 -2.87580 0.00000 0.00000 0.00064 0.00064 -2.87516 D37 1.78127 0.00002 0.00000 0.00031 0.00031 1.78158 D38 2.34454 -0.00005 0.00000 0.00010 0.00010 2.34464 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.008008 0.001800 NO RMS Displacement 0.002210 0.001200 NO Predicted change in Energy=-1.079320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321368 0.429665 -0.005924 2 6 0 -2.190473 1.422441 -0.308004 3 6 0 -3.347805 1.193023 -1.167365 4 6 0 -3.575762 -0.160207 -1.666632 5 6 0 -2.610807 -1.190588 -1.291872 6 6 0 -1.539356 -0.909648 -0.513109 7 1 0 -0.449919 0.600281 0.622415 8 1 0 -2.050391 2.434446 0.072959 9 1 0 -2.789995 -2.197362 -1.668068 10 1 0 -0.815278 -1.677859 -0.241246 11 6 0 -4.727412 -0.495473 -2.337505 12 6 0 -4.267142 2.185411 -1.374002 13 1 0 -5.015259 2.165139 -2.158954 14 1 0 -4.925863 -1.515763 -2.640634 15 16 0 -6.144630 -0.151321 -0.525829 16 8 0 -5.889034 1.272058 -0.397162 17 8 0 -5.874406 -1.224975 0.372731 18 1 0 -5.309333 0.224601 -2.900836 19 1 0 -4.229702 3.127472 -0.840534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353587 0.000000 3 C 2.457256 1.459641 0.000000 4 C 2.861502 2.503931 1.460295 0.000000 5 C 2.437526 2.823578 2.498053 1.460572 0.000000 6 C 1.448625 2.429951 2.849520 2.457485 1.354033 7 H 1.087817 2.138026 3.457225 3.948288 3.397226 8 H 2.134676 1.090371 2.182388 3.476371 3.913783 9 H 3.438147 3.913077 3.472257 2.183446 1.089599 10 H 2.180175 3.392267 3.938700 3.457640 2.136626 11 C 4.230045 3.772708 2.474583 1.374325 2.461006 12 C 3.692135 2.455816 1.368471 2.462836 3.761324 13 H 4.614351 3.457894 2.169945 2.778806 4.218308 14 H 4.870192 4.642905 3.463858 2.146854 2.698960 15 S 4.885867 4.261400 3.168763 2.810799 3.762287 16 O 4.661144 3.702691 2.656559 3.002359 4.196653 17 O 4.859153 4.587328 3.821299 3.252153 3.663763 18 H 4.932183 4.229053 2.791121 2.162545 3.445804 19 H 4.053781 2.710936 2.150966 3.452377 4.633591 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433307 2.495510 0.000000 9 H 2.134534 4.306864 5.003182 0.000000 10 H 1.090113 2.463600 4.305262 2.491026 0.000000 11 C 3.696439 5.315896 4.643404 2.664237 4.593161 12 C 4.214421 4.590154 2.658891 4.634343 5.303146 13 H 4.923924 5.570200 3.720807 4.921807 6.007169 14 H 4.045018 5.929520 5.588924 2.443849 4.762378 15 S 4.667309 5.857739 4.879296 4.092013 5.550973 16 O 4.867544 5.574477 4.038235 4.822460 5.871058 17 O 4.435855 5.728784 5.301350 3.824133 5.116331 18 H 4.604399 6.014012 4.934326 3.705764 5.557815 19 H 4.862459 4.776367 2.462550 5.577762 5.925255 11 12 13 14 15 11 C 0.000000 12 C 2.885711 0.000000 13 H 2.682087 1.084546 0.000000 14 H 1.082710 3.966984 3.713360 0.000000 15 S 2.325751 3.115233 3.050994 2.796336 0.000000 16 O 2.870272 2.102133 2.159859 3.705781 1.451858 17 O 3.032020 4.155131 4.317458 3.172486 1.425891 18 H 1.083734 2.694840 2.098227 1.801005 2.545524 19 H 3.951502 1.083267 1.811468 5.028382 3.810048 16 17 18 19 16 O 0.000000 17 O 2.613068 0.000000 18 H 2.775176 3.624475 0.000000 19 H 2.528344 4.808416 3.719826 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 -2.778232 0.149709 -0.767118 2 6 0 -1.935083 1.173977 -0.498468 3 6 0 -0.762301 0.998445 0.352604 4 6 0 -0.489736 -0.335414 0.880801 5 6 0 -1.428389 -1.401747 0.541485 6 6 0 -2.515950 -1.170341 -0.231217 7 1 0 -3.661049 0.280198 -1.389172 8 1 0 -2.108621 2.172190 -0.901415 9 1 0 -1.215967 -2.393721 0.939092 10 1 0 -3.220333 -1.965311 -0.476603 11 6 0 0.678389 -0.621367 1.545996 12 6 0 0.130030 2.021501 0.525272 13 1 0 0.886912 2.041427 1.301785 14 1 0 0.909662 -1.628030 1.870656 15 16 0 2.065233 -0.279758 -0.289510 16 8 0 1.767036 1.132217 -0.448559 17 8 0 1.816538 -1.381802 -1.159462 18 1 0 1.245251 0.128339 2.085523 19 1 0 0.059457 2.949145 -0.029673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575309 0.8108521 0.6890088 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 341.0715976529 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: "H:\computaional year 3\exercise 3\DA reaction endo\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000830 -0.000125 -0.000652 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540826505238E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 0.000004703 -0.000015057 -0.000000630 2 6 -0.000013723 0.000005057 -0.000015245 3 6 0.000052326 -0.000041717 -0.000003043 4 6 0.000020516 0.000009255 0.000023730 5 6 -0.000010378 0.000001980 -0.000005654 6 6 0.000006317 0.000009711 0.000006967 7 1 -0.000000592 -0.000000162 0.000000065 8 1 0.000000300 -0.000000162 -0.000000419 9 1 0.000000204 0.000000342 -0.000000461 10 1 -0.000000100 0.000000145 -0.000000072 11 6 -0.000031328 0.000014117 0.000009674 12 6 -0.000094859 0.000001942 0.000035566 13 1 0.000008231 -0.000001423 -0.000012917 14 1 -0.000000811 0.000003302 0.000005917 15 16 0.000011293 -0.000058478 -0.000025009 16 8 0.000021570 0.000060581 -0.000012957 17 8 0.000000479 0.000001578 -0.000003185 18 1 0.000004071 -0.000003767 0.000000487 19 1 0.000021781 0.000012756 -0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094859 RMS 0.000021993 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 0.000068029 RMS 0.000019664 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 --- -0.06960 0.00176 0.00750 0.00856 0.01104 Eigenvalues --- 0.01254 0.01687 0.01861 0.02209 0.02279 Eigenvalues --- 0.02441 0.02704 0.02794 0.03038 0.03180 Eigenvalues --- 0.03628 0.06255 0.07844 0.07928 0.08545 Eigenvalues --- 0.09560 0.10292 0.10804 0.10943 0.11157 Eigenvalues --- 0.11262 0.13791 0.14837 0.15012 0.16496 Eigenvalues --- 0.19304 0.22287 0.24644 0.26263 0.26366 Eigenvalues --- 0.26804 0.27153 0.27492 0.28001 0.28065 Eigenvalues --- 0.29641 0.40561 0.41530 0.43183 0.46019 Eigenvalues --- 0.49324 0.58401 0.63806 0.66578 0.70525 Eigenvalues --- 0.83085 Eigenvectors required to have negative eigenvalues: R16 D28 D17 D20 D30 1 -0.64241 0.26641 -0.23247 -0.22498 0.20652 R19 A29 A26 D29 R9 1 0.19624 -0.18631 0.16608 -0.16348 0.15310 RFO step: Lambda0=1.613132187D-07 Lambda=-1.31793211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064148 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R2 2.73750 -0.00001 0.00000 0.00003 0.00003 2.73754 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75832 -0.00002 0.00000 0.00003 0.00003 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75956 -0.00004 0.00000 0.00010 0.00010 2.75966 R7 2.58604 0.00004 0.00000 -0.00008 -0.00008 2.58596 R8 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76011 R9 2.59710 0.00001 0.00000 -0.00010 -0.00010 2.59699 R10 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04949 R16 3.97246 -0.00004 0.00000 0.00203 0.00203 3.97449 R17 2.04708 0.00001 0.00000 0.00002 0.00002 2.04709 R18 4.08154 -0.00001 0.00000 0.00011 0.00011 4.08165 R19 2.74361 0.00006 0.00000 -0.00007 -0.00007 2.74354 R20 2.69454 0.00000 0.00000 -0.00004 -0.00004 2.69451 A1 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05756 A4 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12376 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06087 A8 2.10317 0.00004 0.00000 0.00004 0.00004 2.10322 A9 2.11241 -0.00005 0.00000 0.00000 0.00000 2.11241 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12207 -0.00003 0.00000 0.00001 0.00001 2.12207 A12 2.10224 0.00002 0.00000 0.00002 0.00002 2.10226 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12232 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.11782 0.00000 0.00000 0.00005 0.00005 2.11787 A20 2.14315 0.00000 0.00000 0.00005 0.00005 2.14320 A21 1.96295 0.00000 0.00000 0.00004 0.00004 1.96299 A22 2.16414 0.00000 0.00000 0.00000 0.00000 2.16414 A23 1.70427 -0.00007 0.00000 -0.00010 -0.00010 1.70416 A24 2.13302 0.00000 0.00000 -0.00007 -0.00007 2.13296 A25 1.97852 0.00000 0.00000 0.00005 0.00005 1.97857 A26 1.74739 0.00007 0.00000 0.00108 0.00108 1.74847 A27 2.27705 0.00000 0.00000 0.00010 0.00010 2.27716 A28 2.11836 -0.00005 0.00000 -0.00031 -0.00031 2.11806 A29 1.98702 -0.00004 0.00000 -0.00029 -0.00029 1.98673 D1 -0.02342 0.00000 0.00000 0.00004 0.00004 -0.02338 D2 3.12940 0.00000 0.00000 -0.00003 -0.00003 3.12937 D3 3.12586 0.00000 0.00000 0.00005 0.00005 3.12592 D4 -0.00450 0.00000 0.00000 -0.00002 -0.00002 -0.00452 D5 -0.00168 0.00000 0.00000 0.00017 0.00017 -0.00151 D6 -3.13805 0.00000 0.00000 0.00017 0.00017 -3.13788 D7 3.13253 0.00000 0.00000 0.00016 0.00016 3.13269 D8 -0.00385 0.00000 0.00000 0.00016 0.00016 -0.00368 D9 0.03448 0.00001 0.00000 -0.00043 -0.00043 0.03406 D10 3.05311 -0.00001 0.00000 -0.00023 -0.00023 3.05288 D11 -3.11787 0.00001 0.00000 -0.00036 -0.00036 -3.11823 D12 -0.09924 -0.00001 0.00000 -0.00015 -0.00015 -0.09940 D13 -0.02086 -0.00001 0.00000 0.00059 0.00059 -0.02027 D14 2.99582 -0.00001 0.00000 0.00084 0.00084 2.99666 D15 -3.03880 0.00000 0.00000 0.00038 0.00038 -3.03842 D16 -0.02212 -0.00001 0.00000 0.00063 0.00063 -0.02149 D17 2.89187 -0.00001 0.00000 0.00055 0.00055 2.89241 D18 -1.97891 -0.00004 0.00000 -0.00055 -0.00055 -1.97946 D19 -0.10960 -0.00001 0.00000 0.00069 0.00069 -0.10891 D20 -0.37636 -0.00002 0.00000 0.00075 0.00075 -0.37561 D21 1.03605 -0.00005 0.00000 -0.00034 -0.00034 1.03571 D22 2.90536 -0.00002 0.00000 0.00089 0.00089 2.90625 D23 -0.00279 0.00000 0.00000 -0.00040 -0.00040 -0.00319 D24 3.14024 0.00000 0.00000 -0.00041 -0.00041 3.13984 D25 -3.02096 0.00001 0.00000 -0.00065 -0.00065 -3.02160 D26 0.12208 0.00001 0.00000 -0.00065 -0.00065 0.12143 D27 -3.06034 0.00001 0.00000 -0.00028 -0.00028 -3.06061 D28 0.47182 0.00001 0.00000 -0.00073 -0.00073 0.47108 D29 -0.04721 0.00000 0.00000 -0.00002 -0.00002 -0.04723 D30 -2.79824 0.00000 0.00000 -0.00048 -0.00048 -2.79872 D31 0.01474 0.00000 0.00000 0.00002 0.00002 0.01476 D32 -3.13227 0.00000 0.00000 0.00002 0.00002 -3.13226 D33 -3.12835 0.00001 0.00000 0.00002 0.00002 -3.12833 D34 0.00782 0.00000 0.00000 0.00002 0.00002 0.00784 D35 -0.69747 0.00000 0.00000 -0.00016 -0.00016 -0.69763 D36 -2.87516 0.00000 0.00000 -0.00037 -0.00037 -2.87553 D37 1.78158 0.00000 0.00000 0.00028 0.00028 1.78186 D38 2.34464 0.00000 0.00000 0.00006 0.00006 2.34470 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy= 1.476025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321124 0.429812 -0.006149 2 6 0 -2.190096 1.422661 -0.308324 3 6 0 -3.347746 1.193200 -1.167273 4 6 0 -3.575824 -0.160100 -1.666445 5 6 0 -2.611090 -1.190602 -1.291382 6 6 0 -1.539501 -0.909645 -0.512835 7 1 0 -0.449478 0.600452 0.621914 8 1 0 -2.049726 2.434756 0.072295 9 1 0 -2.790584 -2.197472 -1.667182 10 1 0 -0.815584 -1.677931 -0.240756 11 6 0 -4.727221 -0.495189 -2.337724 12 6 0 -4.267065 2.185569 -1.373802 13 1 0 -5.015741 2.164963 -2.158206 14 1 0 -4.925713 -1.515414 -2.641022 15 16 0 -6.144896 -0.151990 -0.526098 16 8 0 -5.889715 1.271359 -0.396707 17 8 0 -5.874720 -1.226066 0.371943 18 1 0 -5.309127 0.225021 -2.900876 19 1 0 -4.228982 3.127957 -0.840941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457268 1.459658 0.000000 4 C 2.861512 2.503970 1.460347 0.000000 5 C 2.437535 2.823611 2.498115 1.460589 0.000000 6 C 1.448642 2.429969 2.849561 2.457488 1.354022 7 H 1.087818 2.138018 3.457239 3.948299 3.397225 8 H 2.134669 1.090372 2.182395 3.476416 3.913817 9 H 3.438163 3.913111 3.472318 2.183457 1.089601 10 H 2.180182 3.392273 3.938740 3.457647 2.136620 11 C 4.230056 3.772747 2.474584 1.374270 2.460985 12 C 3.692117 2.455824 1.368429 2.462847 3.761326 13 H 4.614357 3.457940 2.169903 2.778688 4.218240 14 H 4.870269 4.642991 3.463886 2.146830 2.698984 15 S 4.886473 4.262322 3.169335 2.810799 3.761936 16 O 4.661841 3.703766 2.657346 3.002566 4.196556 17 O 4.860054 4.588569 3.821993 3.252112 3.663221 18 H 4.932093 4.228950 2.791014 2.162516 3.445847 19 H 4.053702 2.710861 2.150895 3.452446 4.633618 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.433325 2.495505 0.000000 9 H 2.134531 4.306868 5.003217 0.000000 10 H 1.090113 2.463587 4.305264 2.491031 0.000000 11 C 3.696425 5.315918 4.643464 2.664199 4.593154 12 C 4.214406 4.590147 2.658926 4.634340 5.303126 13 H 4.923891 5.570235 3.720910 4.921713 6.007143 14 H 4.045067 5.929614 5.589028 2.443838 4.762442 15 S 4.667320 5.858488 4.880547 4.091146 5.550809 16 O 4.867713 5.575293 4.039675 4.821982 5.871068 17 O 4.435885 5.729913 5.303017 3.822769 5.116096 18 H 4.604377 6.013916 4.934203 3.705878 5.557823 19 H 4.862426 4.776282 2.462455 5.577800 5.925206 11 12 13 14 15 11 C 0.000000 12 C 2.885715 0.000000 13 H 2.681768 1.084541 0.000000 14 H 1.082704 3.966981 3.713003 0.000000 15 S 2.325850 3.115932 3.050744 2.796111 0.000000 16 O 2.870476 2.103209 2.159915 3.705719 1.451820 17 O 3.032034 4.155891 4.317241 3.172112 1.425872 18 H 1.083724 2.694734 2.097858 1.801013 2.545627 19 H 3.951682 1.083276 1.811501 5.028580 3.811549 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.775386 3.624485 0.000000 19 H 2.530283 4.810099 3.719822 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 -2.778681 0.148812 -0.766824 2 6 0 -1.936046 1.173533 -0.498340 3 6 0 -0.762837 0.998588 0.352291 4 6 0 -0.489608 -0.335123 0.880659 5 6 0 -1.427645 -1.402012 0.541315 6 6 0 -2.515473 -1.171169 -0.231160 7 1 0 -3.661776 0.278853 -1.388580 8 1 0 -2.110279 2.171683 -0.901141 9 1 0 -1.214515 -2.393915 0.938721 10 1 0 -3.219402 -1.966538 -0.476557 11 6 0 0.678411 -0.620306 1.546257 12 6 0 0.129090 2.022003 0.524590 13 1 0 0.886568 2.042054 1.300511 14 1 0 0.910131 -1.626742 1.871281 15 16 0 2.065509 -0.279485 -0.289330 16 8 0 1.767167 1.132306 -0.449386 17 8 0 1.817259 -1.382215 -1.158507 18 1 0 1.244990 0.129864 2.085413 19 1 0 0.057482 2.949825 -0.029941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575130 0.8107622 0.6888570 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 341.0617803196 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: "H:\computaional year 3\exercise 3\DA reaction endo\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000005 -0.000141 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824591008E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 -0.000000506 0.000001610 -0.000000054 2 6 0.000001270 -0.000000053 0.000002065 3 6 -0.000002693 0.000002960 -0.000008769 4 6 0.000001766 -0.000001424 0.000004771 5 6 0.000000479 -0.000000039 0.000000461 6 6 -0.000001040 -0.000001273 0.000000480 7 1 0.000000008 -0.000000091 0.000000140 8 1 0.000000183 0.000000187 -0.000000503 9 1 0.000000867 0.000000261 -0.000001515 10 1 0.000000175 0.000000094 -0.000000181 11 6 0.000003583 -0.000002369 -0.000007694 12 6 0.000014752 0.000006007 -0.000009032 13 1 -0.000000940 0.000001209 0.000003044 14 1 0.000000059 -0.000002384 0.000000177 15 16 -0.000007945 0.000008865 0.000012950 16 8 -0.000005564 -0.000009060 -0.000003820 17 8 -0.000000022 -0.000001323 0.000001920 18 1 0.000000540 0.000001513 -0.000002157 19 1 -0.000004971 -0.000004690 0.000007716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014752 RMS 0.000004438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033018 RMS 0.000007426 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 --- -0.07985 0.00523 0.00707 0.00857 0.01099 Eigenvalues --- 0.01382 0.01696 0.01873 0.02224 0.02281 Eigenvalues --- 0.02457 0.02714 0.02877 0.03038 0.03213 Eigenvalues --- 0.03613 0.06288 0.07850 0.07948 0.08547 Eigenvalues --- 0.09562 0.10292 0.10805 0.10943 0.11157 Eigenvalues --- 0.11262 0.13797 0.14837 0.15014 0.16496 Eigenvalues --- 0.19304 0.22445 0.24708 0.26263 0.26367 Eigenvalues --- 0.26807 0.27154 0.27493 0.28007 0.28065 Eigenvalues --- 0.29672 0.40566 0.41537 0.43202 0.46027 Eigenvalues --- 0.49344 0.58461 0.63806 0.66580 0.70528 Eigenvalues --- 0.83201 Eigenvectors required to have negative eigenvalues: R16 D28 D20 D17 D30 1 -0.66687 0.26093 -0.23776 -0.23689 0.19884 R19 A29 R9 D29 A26 1 0.19756 -0.17620 0.15267 -0.14797 0.14328 RFO step: Lambda0=1.387901009D-08 Lambda=-3.05147125D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027135 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00001 0.00001 2.55790 R2 2.73754 0.00000 0.00000 -0.00002 -0.00002 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75966 0.00001 0.00000 -0.00004 -0.00004 2.75961 R7 2.58596 0.00000 0.00000 0.00005 0.00005 2.58601 R8 2.76011 0.00000 0.00000 -0.00001 -0.00001 2.76010 R9 2.59699 0.00000 0.00000 0.00004 0.00004 2.59703 R10 2.55873 0.00000 0.00000 0.00001 0.00001 2.55874 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 3.97449 0.00002 0.00000 -0.00064 -0.00064 3.97384 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 4.08165 0.00000 0.00000 -0.00014 -0.00014 4.08150 R19 2.74354 -0.00001 0.00000 0.00003 0.00003 2.74357 R20 2.69451 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10322 -0.00001 0.00000 -0.00006 -0.00006 2.10316 A9 2.11241 0.00002 0.00000 0.00004 0.00004 2.11245 A10 2.05205 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12207 0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10226 -0.00001 0.00000 -0.00002 -0.00002 2.10223 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.11787 0.00000 0.00000 -0.00002 -0.00002 2.11785 A20 2.14320 0.00000 0.00000 -0.00003 -0.00003 2.14317 A21 1.96299 0.00000 0.00000 0.00003 0.00003 1.96302 A22 2.16414 0.00000 0.00000 0.00002 0.00002 2.16417 A23 1.70416 0.00003 0.00000 0.00015 0.00015 1.70431 A24 2.13296 0.00000 0.00000 -0.00005 -0.00005 2.13291 A25 1.97857 0.00000 0.00000 0.00004 0.00004 1.97861 A26 1.74847 -0.00003 0.00000 -0.00049 -0.00049 1.74798 A27 2.27716 0.00000 0.00000 -0.00003 -0.00003 2.27713 A28 2.11806 0.00003 0.00000 0.00020 0.00020 2.11826 A29 1.98673 0.00002 0.00000 0.00038 0.00038 1.98711 D1 -0.02338 0.00000 0.00000 0.00003 0.00003 -0.02334 D2 3.12937 0.00000 0.00000 0.00008 0.00008 3.12945 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00452 0.00000 0.00000 0.00005 0.00005 -0.00447 D5 -0.00151 0.00000 0.00000 -0.00006 -0.00006 -0.00156 D6 -3.13788 0.00000 0.00000 -0.00010 -0.00010 -3.13798 D7 3.13269 0.00000 0.00000 -0.00002 -0.00002 3.13266 D8 -0.00368 0.00000 0.00000 -0.00007 -0.00007 -0.00375 D9 0.03406 0.00000 0.00000 0.00011 0.00011 0.03416 D10 3.05288 0.00000 0.00000 -0.00007 -0.00007 3.05281 D11 -3.11823 0.00000 0.00000 0.00006 0.00006 -3.11817 D12 -0.09940 0.00000 0.00000 -0.00012 -0.00012 -0.09952 D13 -0.02027 0.00000 0.00000 -0.00022 -0.00022 -0.02049 D14 2.99666 0.00001 0.00000 -0.00026 -0.00026 2.99639 D15 -3.03842 0.00000 0.00000 -0.00003 -0.00003 -3.03845 D16 -0.02149 0.00001 0.00000 -0.00008 -0.00008 -0.02157 D17 2.89241 0.00000 0.00000 -0.00031 -0.00031 2.89210 D18 -1.97946 0.00002 0.00000 0.00005 0.00005 -1.97940 D19 -0.10891 0.00000 0.00000 -0.00047 -0.00047 -0.10938 D20 -0.37561 0.00000 0.00000 -0.00049 -0.00049 -0.37610 D21 1.03571 0.00002 0.00000 -0.00014 -0.00014 1.03557 D22 2.90625 0.00000 0.00000 -0.00065 -0.00065 2.90560 D23 -0.00319 0.00000 0.00000 0.00020 0.00020 -0.00299 D24 3.13984 0.00000 0.00000 0.00025 0.00025 3.14008 D25 -3.02160 0.00000 0.00000 0.00025 0.00025 -3.02136 D26 0.12143 0.00000 0.00000 0.00029 0.00029 0.12171 D27 -3.06061 0.00000 0.00000 0.00015 0.00015 -3.06047 D28 0.47108 0.00000 0.00000 0.00023 0.00023 0.47131 D29 -0.04723 0.00000 0.00000 0.00010 0.00010 -0.04712 D30 -2.79872 0.00000 0.00000 0.00018 0.00018 -2.79854 D31 0.01476 0.00000 0.00000 -0.00007 -0.00007 0.01469 D32 -3.13226 0.00000 0.00000 -0.00003 -0.00003 -3.13228 D33 -3.12833 0.00000 0.00000 -0.00011 -0.00011 -3.12844 D34 0.00784 0.00000 0.00000 -0.00007 -0.00007 0.00777 D35 -0.69763 0.00000 0.00000 0.00048 0.00048 -0.69715 D36 -2.87553 0.00000 0.00000 0.00063 0.00063 -2.87489 D37 1.78186 0.00000 0.00000 -0.00043 -0.00043 1.78143 D38 2.34470 0.00000 0.00000 -0.00024 -0.00024 2.34446 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-8.317829D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R14 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0845 -DE/DX = 0.0 ! ! R16 R(12,16) 2.1032 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2224 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0791 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.5054 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.0321 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5858 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4504 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6619 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5221 -DE/DX = 0.0 ! ! A19 A(4,11,14) 121.3451 -DE/DX = 0.0 ! ! A20 A(4,11,18) 122.7963 -DE/DX = 0.0 ! ! A21 A(14,11,18) 112.4709 -DE/DX = 0.0 ! ! A22 A(3,12,13) 123.9962 -DE/DX = 0.0 ! ! A23 A(3,12,16) 97.6413 -DE/DX = 0.0 ! ! A24 A(3,12,19) 122.2094 -DE/DX = 0.0 ! ! A25 A(13,12,19) 113.3637 -DE/DX = 0.0 ! ! A26 A(16,12,19) 100.18 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4714 -DE/DX = 0.0 ! ! A28 A(12,16,15) 121.3558 -DE/DX = 0.0 ! ! A29 A(13,16,15) 113.8313 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3394 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2998 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2591 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7873 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4898 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2111 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9512 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 174.9173 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6612 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -5.6952 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1613 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6959 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -174.0885 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -1.2313 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 165.723 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -113.4144 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -6.2403 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -21.5208 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 59.3418 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 166.5159 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.183 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8994 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1252 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 6.9572 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3603 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 26.9911 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.706 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3546 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8458 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.465 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2402 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4491 -DE/DX = 0.0 ! ! D35 D(3,12,16,15) -39.9715 -DE/DX = 0.0 ! ! D36 D(19,12,16,15) -164.7555 -DE/DX = 0.0 ! ! D37 D(17,15,16,12) 102.093 -DE/DX = 0.0 ! ! D38 D(17,15,16,13) 134.3414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321124 0.429812 -0.006149 2 6 0 -2.190096 1.422661 -0.308324 3 6 0 -3.347746 1.193200 -1.167273 4 6 0 -3.575824 -0.160100 -1.666445 5 6 0 -2.611090 -1.190602 -1.291382 6 6 0 -1.539501 -0.909645 -0.512835 7 1 0 -0.449478 0.600452 0.621914 8 1 0 -2.049726 2.434756 0.072295 9 1 0 -2.790584 -2.197472 -1.667182 10 1 0 -0.815584 -1.677931 -0.240756 11 6 0 -4.727221 -0.495189 -2.337724 12 6 0 -4.267065 2.185569 -1.373802 13 1 0 -5.015741 2.164963 -2.158206 14 1 0 -4.925713 -1.515414 -2.641022 15 16 0 -6.144896 -0.151990 -0.526098 16 8 0 -5.889715 1.271359 -0.396707 17 8 0 -5.874720 -1.226066 0.371943 18 1 0 -5.309127 0.225021 -2.900876 19 1 0 -4.228982 3.127957 -0.840941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457268 1.459658 0.000000 4 C 2.861512 2.503970 1.460347 0.000000 5 C 2.437535 2.823611 2.498115 1.460589 0.000000 6 C 1.448642 2.429969 2.849561 2.457488 1.354022 7 H 1.087818 2.138018 3.457239 3.948299 3.397225 8 H 2.134669 1.090372 2.182395 3.476416 3.913817 9 H 3.438163 3.913111 3.472318 2.183457 1.089601 10 H 2.180182 3.392273 3.938740 3.457647 2.136620 11 C 4.230056 3.772747 2.474584 1.374270 2.460985 12 C 3.692117 2.455824 1.368429 2.462847 3.761326 13 H 4.614357 3.457940 2.169903 2.778688 4.218240 14 H 4.870269 4.642991 3.463886 2.146830 2.698984 15 S 4.886473 4.262322 3.169335 2.810799 3.761936 16 O 4.661841 3.703766 2.657346 3.002566 4.196556 17 O 4.860054 4.588569 3.821993 3.252112 3.663221 18 H 4.932093 4.228950 2.791014 2.162516 3.445847 19 H 4.053702 2.710861 2.150895 3.452446 4.633618 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.433325 2.495505 0.000000 9 H 2.134531 4.306868 5.003217 0.000000 10 H 1.090113 2.463587 4.305264 2.491031 0.000000 11 C 3.696425 5.315918 4.643464 2.664199 4.593154 12 C 4.214406 4.590147 2.658926 4.634340 5.303126 13 H 4.923891 5.570235 3.720910 4.921713 6.007143 14 H 4.045067 5.929614 5.589028 2.443838 4.762442 15 S 4.667320 5.858488 4.880547 4.091146 5.550809 16 O 4.867713 5.575293 4.039675 4.821982 5.871068 17 O 4.435885 5.729913 5.303017 3.822769 5.116096 18 H 4.604377 6.013916 4.934203 3.705878 5.557823 19 H 4.862426 4.776282 2.462455 5.577800 5.925206 11 12 13 14 15 11 C 0.000000 12 C 2.885715 0.000000 13 H 2.681768 1.084541 0.000000 14 H 1.082704 3.966981 3.713003 0.000000 15 S 2.325850 3.115932 3.050744 2.796111 0.000000 16 O 2.870476 2.103209 2.159915 3.705719 1.451820 17 O 3.032034 4.155891 4.317241 3.172112 1.425872 18 H 1.083724 2.694734 2.097858 1.801013 2.545627 19 H 3.951682 1.083276 1.811501 5.028580 3.811549 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.775386 3.624485 0.000000 19 H 2.530283 4.810099 3.719822 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 -2.778681 0.148812 -0.766824 2 6 0 -1.936046 1.173533 -0.498340 3 6 0 -0.762837 0.998588 0.352291 4 6 0 -0.489608 -0.335123 0.880659 5 6 0 -1.427645 -1.402012 0.541315 6 6 0 -2.515473 -1.171169 -0.231160 7 1 0 -3.661776 0.278853 -1.388580 8 1 0 -2.110279 2.171683 -0.901141 9 1 0 -1.214515 -2.393915 0.938721 10 1 0 -3.219402 -1.966538 -0.476557 11 6 0 0.678411 -0.620306 1.546257 12 6 0 0.129090 2.022003 0.524590 13 1 0 0.886568 2.042054 1.300511 14 1 0 0.910131 -1.626742 1.871281 15 16 0 2.065509 -0.279485 -0.289330 16 8 0 1.767167 1.132306 -0.449386 17 8 0 1.817259 -1.382215 -1.158507 18 1 0 1.244990 0.129864 2.085413 19 1 0 0.057482 2.949825 -0.029941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575130 0.8107622 0.6888570 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -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 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 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 4.209030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141816 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058310 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856476 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857449 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529580 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848857 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826405 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808471 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621906 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852583 Mulliken charges: 1 1 C -0.209030 2 C -0.079308 3 C -0.141816 4 C 0.191520 5 C -0.243000 6 C -0.058310 7 H 0.153603 8 H 0.143524 9 H 0.161787 10 H 0.142551 11 C -0.529580 12 C -0.101591 13 H 0.151143 14 H 0.173595 15 S 1.191529 16 O -0.645453 17 O -0.621906 18 H 0.173327 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055427 2 C 0.064217 3 C -0.141816 4 C 0.191520 5 C -0.081213 6 C 0.084240 11 C -0.182658 12 C 0.196968 15 S 1.191529 16 O -0.645453 17 O -0.621906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3974 Z= 2.4961 Tot= 2.8935 N-N= 3.410617803196D+02 E-N=-6.107036797882D+02 KE=-3.438850202491D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|XZ9215|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.3211238617,0.4298122378,-0. 0061494942|C,-2.1900962435,1.4226606491,-0.3083235202|C,-3.3477464279, 1.1932001597,-1.1672729109|C,-3.5758237708,-0.1600997961,-1.6664451135 |C,-2.6110897164,-1.1906020953,-1.2913817132|C,-1.5395010882,-0.909644 8273,-0.5128346024|H,-0.4494780917,0.6004516452,0.6219144052|H,-2.0497 258629,2.4347556276,0.0722949317|H,-2.7905836151,-2.1974715206,-1.6671 822062|H,-0.8155839551,-1.6779311208,-0.2407561455|C,-4.7272214812,-0. 4951894511,-2.3377244034|C,-4.2670652348,2.1855686092,-1.3738023384|H, -5.015741246,2.1649627668,-2.1582056307|H,-4.9257131551,-1.5154143964, -2.6410218959|S,-6.1448957195,-0.1519900402,-0.5260977692|O,-5.8897154 195,1.2713591465,-0.3967074879|O,-5.8747203135,-1.2260657036,0.3719427 542|H,-5.3091265472,0.2250214173,-2.9008759922|H,-4.2289816399,3.12795 65222,-0.8409408673||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082| RMSD=9.830e-009|RMSF=4.438e-006|Dipole=0.1662167,0.5311936,-0.9930397| PG=C01 [X(C8H8O2S1)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:04:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction endo\endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3211238617,0.4298122378,-0.0061494942 C,0,-2.1900962435,1.4226606491,-0.3083235202 C,0,-3.3477464279,1.1932001597,-1.1672729109 C,0,-3.5758237708,-0.1600997961,-1.6664451135 C,0,-2.6110897164,-1.1906020953,-1.2913817132 C,0,-1.5395010882,-0.9096448273,-0.5128346024 H,0,-0.4494780917,0.6004516452,0.6219144052 H,0,-2.0497258629,2.4347556276,0.0722949317 H,0,-2.7905836151,-2.1974715206,-1.6671822062 H,0,-0.8155839551,-1.6779311208,-0.2407561455 C,0,-4.7272214812,-0.4951894511,-2.3377244034 C,0,-4.2670652348,2.1855686092,-1.3738023384 H,0,-5.015741246,2.1649627668,-2.1582056307 H,0,-4.9257131551,-1.5154143964,-2.6410218959 S,0,-6.1448957195,-0.1519900402,-0.5260977692 O,0,-5.8897154195,1.2713591465,-0.3967074879 O,0,-5.8747203135,-1.2260657036,0.3719427542 H,0,-5.3091265472,0.2250214173,-2.9008759922 H,0,-4.2289816399,3.1279565222,-0.8409408673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.1032 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(13,16) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2224 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8898 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6827 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3503 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9641 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0791 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.5054 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.0321 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5736 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5858 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4504 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0388 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8153 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6619 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5221 calculate D2E/DX2 analytically ! ! A19 A(4,11,14) 121.3451 calculate D2E/DX2 analytically ! ! A20 A(4,11,18) 122.7963 calculate D2E/DX2 analytically ! ! A21 A(14,11,18) 112.4709 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 123.9962 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 97.6413 calculate D2E/DX2 analytically ! ! A24 A(3,12,19) 122.2094 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 113.3637 calculate D2E/DX2 analytically ! ! A26 A(16,12,19) 100.18 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4714 calculate D2E/DX2 analytically ! ! A28 A(12,16,15) 121.3558 calculate D2E/DX2 analytically ! ! A29 A(13,16,15) 113.8313 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3394 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2591 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0864 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7873 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4898 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2111 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9512 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 174.9173 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.6612 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -5.6952 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1613 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6959 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -174.0885 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -1.2313 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 165.723 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -113.4144 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,19) -6.2403 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -21.5208 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 59.3418 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 166.5159 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.183 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.8994 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1252 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 6.9572 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.3603 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 26.9911 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.706 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -160.3546 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8458 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.465 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2402 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.4491 calculate D2E/DX2 analytically ! ! D35 D(3,12,16,15) -39.9715 calculate D2E/DX2 analytically ! ! D36 D(19,12,16,15) -164.7555 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,12) 102.093 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,13) 134.3414 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321124 0.429812 -0.006149 2 6 0 -2.190096 1.422661 -0.308324 3 6 0 -3.347746 1.193200 -1.167273 4 6 0 -3.575824 -0.160100 -1.666445 5 6 0 -2.611090 -1.190602 -1.291382 6 6 0 -1.539501 -0.909645 -0.512835 7 1 0 -0.449478 0.600452 0.621914 8 1 0 -2.049726 2.434756 0.072295 9 1 0 -2.790584 -2.197472 -1.667182 10 1 0 -0.815584 -1.677931 -0.240756 11 6 0 -4.727221 -0.495189 -2.337724 12 6 0 -4.267065 2.185569 -1.373802 13 1 0 -5.015741 2.164963 -2.158206 14 1 0 -4.925713 -1.515414 -2.641022 15 16 0 -6.144896 -0.151990 -0.526098 16 8 0 -5.889715 1.271359 -0.396707 17 8 0 -5.874720 -1.226066 0.371943 18 1 0 -5.309127 0.225021 -2.900876 19 1 0 -4.228982 3.127957 -0.840941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457268 1.459658 0.000000 4 C 2.861512 2.503970 1.460347 0.000000 5 C 2.437535 2.823611 2.498115 1.460589 0.000000 6 C 1.448642 2.429969 2.849561 2.457488 1.354022 7 H 1.087818 2.138018 3.457239 3.948299 3.397225 8 H 2.134669 1.090372 2.182395 3.476416 3.913817 9 H 3.438163 3.913111 3.472318 2.183457 1.089601 10 H 2.180182 3.392273 3.938740 3.457647 2.136620 11 C 4.230056 3.772747 2.474584 1.374270 2.460985 12 C 3.692117 2.455824 1.368429 2.462847 3.761326 13 H 4.614357 3.457940 2.169903 2.778688 4.218240 14 H 4.870269 4.642991 3.463886 2.146830 2.698984 15 S 4.886473 4.262322 3.169335 2.810799 3.761936 16 O 4.661841 3.703766 2.657346 3.002566 4.196556 17 O 4.860054 4.588569 3.821993 3.252112 3.663221 18 H 4.932093 4.228950 2.791014 2.162516 3.445847 19 H 4.053702 2.710861 2.150895 3.452446 4.633618 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.433325 2.495505 0.000000 9 H 2.134531 4.306868 5.003217 0.000000 10 H 1.090113 2.463587 4.305264 2.491031 0.000000 11 C 3.696425 5.315918 4.643464 2.664199 4.593154 12 C 4.214406 4.590147 2.658926 4.634340 5.303126 13 H 4.923891 5.570235 3.720910 4.921713 6.007143 14 H 4.045067 5.929614 5.589028 2.443838 4.762442 15 S 4.667320 5.858488 4.880547 4.091146 5.550809 16 O 4.867713 5.575293 4.039675 4.821982 5.871068 17 O 4.435885 5.729913 5.303017 3.822769 5.116096 18 H 4.604377 6.013916 4.934203 3.705878 5.557823 19 H 4.862426 4.776282 2.462455 5.577800 5.925206 11 12 13 14 15 11 C 0.000000 12 C 2.885715 0.000000 13 H 2.681768 1.084541 0.000000 14 H 1.082704 3.966981 3.713003 0.000000 15 S 2.325850 3.115932 3.050744 2.796111 0.000000 16 O 2.870476 2.103209 2.159915 3.705719 1.451820 17 O 3.032034 4.155891 4.317241 3.172112 1.425872 18 H 1.083724 2.694734 2.097858 1.801013 2.545627 19 H 3.951682 1.083276 1.811501 5.028580 3.811549 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.775386 3.624485 0.000000 19 H 2.530283 4.810099 3.719822 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 -2.778681 0.148812 -0.766824 2 6 0 -1.936046 1.173533 -0.498340 3 6 0 -0.762837 0.998588 0.352291 4 6 0 -0.489608 -0.335123 0.880659 5 6 0 -1.427645 -1.402012 0.541315 6 6 0 -2.515473 -1.171169 -0.231160 7 1 0 -3.661776 0.278853 -1.388580 8 1 0 -2.110279 2.171683 -0.901141 9 1 0 -1.214515 -2.393915 0.938721 10 1 0 -3.219402 -1.966538 -0.476557 11 6 0 0.678411 -0.620306 1.546257 12 6 0 0.129090 2.022003 0.524590 13 1 0 0.886568 2.042054 1.300511 14 1 0 0.910131 -1.626742 1.871281 15 16 0 2.065509 -0.279485 -0.289330 16 8 0 1.767167 1.132306 -0.449386 17 8 0 1.817259 -1.382215 -1.158507 18 1 0 1.244990 0.129864 2.085413 19 1 0 0.057482 2.949825 -0.029941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575130 0.8107622 0.6888570 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 341.0617803196 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: "H:\computaional year 3\exercise 3\DA reaction endo\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) = -0.540824591167E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=6.76D-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=9.22D-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=2.61D-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 -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -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 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 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 4.209030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141816 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058310 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856476 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857449 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529580 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848857 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826405 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808471 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621906 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852583 Mulliken charges: 1 1 C -0.209030 2 C -0.079308 3 C -0.141816 4 C 0.191520 5 C -0.243000 6 C -0.058310 7 H 0.153603 8 H 0.143524 9 H 0.161787 10 H 0.142551 11 C -0.529580 12 C -0.101591 13 H 0.151143 14 H 0.173595 15 S 1.191529 16 O -0.645453 17 O -0.621906 18 H 0.173327 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055427 2 C 0.064217 3 C -0.141816 4 C 0.191520 5 C -0.081213 6 C 0.084240 11 C -0.182658 12 C 0.196968 15 S 1.191529 16 O -0.645453 17 O -0.621906 APT charges: 1 1 C -0.388771 2 C 0.002207 3 C -0.389132 4 C 0.421688 5 C -0.377258 6 C 0.092149 7 H 0.194629 8 H 0.161277 9 H 0.181020 10 H 0.172872 11 C -0.820229 12 C 0.035173 13 H 0.133649 14 H 0.226181 15 S 1.084039 16 O -0.518760 17 O -0.584832 18 H 0.186402 19 H 0.187686 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194141 2 C 0.163484 3 C -0.389132 4 C 0.421688 5 C -0.196239 6 C 0.265021 11 C -0.407647 12 C 0.356508 15 S 1.084039 16 O -0.518760 17 O -0.584832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3974 Z= 2.4961 Tot= 2.8935 N-N= 3.410617803196D+02 E-N=-6.107036797683D+02 KE=-3.438850202579D+01 Exact polarizability: 132.265 0.511 127.171 18.910 -2.748 59.982 Approx polarizability: 99.470 5.274 124.275 19.030 1.578 50.899 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 --- -333.3518 -1.5861 -1.1341 -0.2751 0.0142 0.7454 Low frequencies --- 1.8412 63.4710 84.1256 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2308188 16.0795572 44.7199863 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 -- -333.3518 63.4710 84.1256 Red. masses -- 7.0623 7.4397 5.2913 Frc consts -- 0.4624 0.0177 0.0221 IR Inten -- 32.7013 1.6156 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 8 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 13 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 14 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1172 176.7691 223.9987 Red. masses -- 6.5567 8.9290 4.8678 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6420 1.3625 19.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 8 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.17 9 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 13 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 14 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 -0.06 0.00 -0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.6860 295.1849 304.7195 Red. masses -- 3.9087 14.1923 9.0939 Frc consts -- 0.1356 0.7286 0.4975 IR Inten -- 0.1964 60.0492 71.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 4 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 7 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 11 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 12 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 13 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 14 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 0.00 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.7936 420.3142 434.7148 Red. masses -- 2.7515 2.6374 2.5782 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2697 2.7045 9.3365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 -0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 -0.11 -0.12 4 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 -0.03 -0.03 0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 8 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 -0.26 0.04 0.27 10 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 11 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 6 0.10 -0.17 0.16 0.11 0.02 0.09 -0.10 0.02 0.02 13 1 0.04 -0.44 0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 14 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 -0.21 0.04 0.08 13 14 15 A A A Frequencies -- 448.0403 490.0930 558.0251 Red. masses -- 2.8208 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1112 0.6688 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 13 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 702.8221 711.0915 747.8097 Red. masses -- 1.1917 2.2638 1.1285 Frc consts -- 0.3468 0.6744 0.3718 IR Inten -- 23.5832 0.2267 5.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 8 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 11 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 13 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 14 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6025 821.9240 853.9979 Red. masses -- 1.2638 5.8134 2.9233 Frc consts -- 0.4917 2.3139 1.2562 IR Inten -- 41.5406 3.1815 32.5689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 13 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.51 -0.14 0.02 22 23 24 A A A Frequencies -- 894.1052 898.2785 948.7415 Red. masses -- 2.8556 1.9853 1.5132 Frc consts -- 1.3450 0.9438 0.8025 IR Inten -- 58.9911 44.5397 4.0337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 8 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 13 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 19 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9892 962.0461 985.2735 Red. masses -- 1.5529 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9063 2.9414 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 8 1 -0.23 0.09 0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 10 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 11 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 13 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 14 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4783 1054.7809 1106.1927 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2443 6.1894 5.1991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 13 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 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 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2151 1185.7652 1194.5111 Red. masses -- 1.3587 13.5047 1.0618 Frc consts -- 1.0907 11.1875 0.8927 IR Inten -- 6.2877 185.3011 2.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 10 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 13 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7760 1307.3407 1322.7712 Red. masses -- 1.3231 1.1620 1.1884 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4712 20.4122 25.6397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 7 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 8 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 11 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 12 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 13 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 14 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2641 1382.5855 1446.7288 Red. masses -- 1.8922 1.9372 6.5346 Frc consts -- 2.0598 2.1817 8.0583 IR Inten -- 5.7149 10.9681 22.7938 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 13 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.2875 1650.1634 1661.8757 Red. masses -- 8.4156 9.6652 9.8384 Frc consts -- 12.3042 15.5065 16.0093 IR Inten -- 116.1669 76.0909 9.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.18 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 7 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 13 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 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 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5549 2708.0565 2717.0957 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0525 4.7360 4.7625 IR Inten -- 37.1569 39.7819 50.7757 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 9 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 12 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2741 2747.3622 2756.1440 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8527 53.2231 80.6460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7822 2765.5198 2775.9090 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3050 203.0725 125.4465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -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 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 13 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 14 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.824802225.981062619.90678 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03325 Z -0.02943 0.03285 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): 1.65751 0.81076 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82963 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.04 165.63 254.33 322.28 (Kelvin) 349.17 424.70 438.42 501.84 604.74 625.46 644.63 705.13 802.87 1011.20 1023.10 1075.93 1169.15 1182.56 1228.71 1286.42 1292.42 1365.03 1379.77 1384.17 1417.59 1492.70 1517.59 1591.56 1679.36 1706.05 1718.63 1831.24 1880.97 1903.17 1955.68 1989.23 2081.52 2266.48 2374.21 2391.07 2497.07 3896.28 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.91 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 27.779 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 1.927 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 0.721431D-44 -44.141805 -101.640262 Total V=0 0.373820D+17 16.572663 38.159966 Vib (Bot) 0.934225D-58 -58.029548 -133.617973 Vib (Bot) 1 0.325215D+01 0.512170 1.179316 Vib (Bot) 2 0.244645D+01 0.388536 0.894636 Vib (Bot) 3 0.177718D+01 0.249731 0.575028 Vib (Bot) 4 0.113749D+01 0.055947 0.128822 Vib (Bot) 5 0.881566D+00 -0.054745 -0.126055 Vib (Bot) 6 0.806968D+00 -0.093144 -0.214472 Vib (Bot) 7 0.645998D+00 -0.189769 -0.436958 Vib (Bot) 8 0.622437D+00 -0.205905 -0.474113 Vib (Bot) 9 0.529379D+00 -0.276234 -0.636052 Vib (Bot) 10 0.417657D+00 -0.379180 -0.873094 Vib (Bot) 11 0.399333D+00 -0.398665 -0.917959 Vib (Bot) 12 0.383358D+00 -0.416396 -0.958786 Vib (Bot) 13 0.338288D+00 -0.470714 -1.083858 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484083D+03 2.684920 6.182256 Vib (V=0) 1 0.379036D+01 0.578680 1.332461 Vib (V=0) 2 0.299702D+01 0.476689 1.097618 Vib (V=0) 3 0.234618D+01 0.370361 0.852787 Vib (V=0) 4 0.174253D+01 0.241180 0.555338 Vib (V=0) 5 0.151349D+01 0.179979 0.414417 Vib (V=0) 6 0.144931D+01 0.161162 0.371090 Vib (V=0) 7 0.131689D+01 0.119550 0.275275 Vib (V=0) 8 0.129839D+01 0.113405 0.261126 Vib (V=0) 9 0.122818D+01 0.089261 0.205531 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113990D+01 0.056865 0.130937 Vib (V=0) 12 0.113005D+01 0.053098 0.122262 Vib (V=0) 13 0.110369D+01 0.042846 0.098657 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902047D+06 5.955229 13.712422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000506 0.000001606 -0.000000054 2 6 0.000001266 -0.000000052 0.000002064 3 6 -0.000002691 0.000002958 -0.000008767 4 6 0.000001769 -0.000001425 0.000004774 5 6 0.000000476 -0.000000037 0.000000458 6 6 -0.000001036 -0.000001269 0.000000481 7 1 0.000000008 -0.000000092 0.000000140 8 1 0.000000182 0.000000187 -0.000000502 9 1 0.000000867 0.000000261 -0.000001516 10 1 0.000000175 0.000000094 -0.000000180 11 6 0.000003580 -0.000002369 -0.000007693 12 6 0.000014751 0.000006008 -0.000009031 13 1 -0.000000941 0.000001209 0.000003044 14 1 0.000000059 -0.000002384 0.000000176 15 16 -0.000007944 0.000008867 0.000012947 16 8 -0.000005565 -0.000009059 -0.000003818 17 8 -0.000000021 -0.000001326 0.000001919 18 1 0.000000540 0.000001513 -0.000002157 19 1 -0.000004970 -0.000004690 0.000007715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014751 RMS 0.000004438 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 0.000033012 RMS 0.000007425 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 --- -0.03904 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07425 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16477 Eigenvalues --- 0.19683 0.24030 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27280 0.27437 0.28033 0.28421 Eigenvalues --- 0.31188 0.40347 0.41843 0.44153 0.46896 Eigenvalues --- 0.49351 0.60794 0.64173 0.67704 0.70873 Eigenvalues --- 0.89990 Eigenvectors required to have negative eigenvalues: R16 D28 D20 D17 D30 1 -0.70911 0.30531 -0.29623 -0.25696 0.23901 R18 R19 A27 R9 D29 1 -0.17506 0.14824 -0.13235 0.12572 -0.11684 Angle between quadratic step and forces= 81.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017643 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75966 0.00001 0.00000 -0.00002 -0.00002 2.75963 R7 2.58596 0.00000 0.00000 0.00003 0.00003 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 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 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 3.97449 0.00002 0.00000 -0.00036 -0.00036 3.97413 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 4.08165 0.00000 0.00000 -0.00012 -0.00012 4.08153 R19 2.74354 -0.00001 0.00000 0.00001 0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10322 -0.00001 0.00000 -0.00004 -0.00004 2.10318 A9 2.11241 0.00002 0.00000 0.00003 0.00003 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12207 0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10226 -0.00001 0.00000 -0.00001 -0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 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 0.00002 0.00002 1.96300 A22 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A23 1.70416 0.00003 0.00000 0.00012 0.00012 1.70428 A24 2.13296 0.00000 0.00000 -0.00003 -0.00003 2.13293 A25 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A26 1.74847 -0.00003 0.00000 -0.00028 -0.00028 1.74819 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11806 0.00003 0.00000 0.00011 0.00011 2.11817 A29 1.98673 0.00002 0.00000 0.00025 0.00025 1.98698 D1 -0.02338 0.00000 0.00000 0.00002 0.00002 -0.02336 D2 3.12937 0.00000 0.00000 0.00005 0.00005 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00452 0.00000 0.00000 0.00003 0.00003 -0.00449 D5 -0.00151 0.00000 0.00000 -0.00004 -0.00004 -0.00155 D6 -3.13788 0.00000 0.00000 -0.00007 -0.00007 -3.13795 D7 3.13269 0.00000 0.00000 -0.00002 -0.00002 3.13267 D8 -0.00368 0.00000 0.00000 -0.00005 -0.00005 -0.00373 D9 0.03406 0.00000 0.00000 0.00007 0.00007 0.03413 D10 3.05288 0.00000 0.00000 -0.00004 -0.00004 3.05284 D11 -3.11823 0.00000 0.00000 0.00005 0.00005 -3.11818 D12 -0.09940 0.00000 0.00000 -0.00006 -0.00006 -0.09946 D13 -0.02027 0.00000 0.00000 -0.00015 -0.00015 -0.02041 D14 2.99666 0.00001 0.00000 -0.00017 -0.00017 2.99649 D15 -3.03842 0.00000 0.00000 -0.00003 -0.00003 -3.03844 D16 -0.02149 0.00001 0.00000 -0.00005 -0.00005 -0.02154 D17 2.89241 0.00000 0.00000 -0.00017 -0.00017 2.89224 D18 -1.97946 0.00002 0.00000 0.00002 0.00002 -1.97943 D19 -0.10891 0.00000 0.00000 -0.00025 -0.00025 -0.10917 D20 -0.37561 0.00000 0.00000 -0.00029 -0.00029 -0.37590 D21 1.03571 0.00002 0.00000 -0.00009 -0.00009 1.03562 D22 2.90625 0.00000 0.00000 -0.00037 -0.00037 2.90588 D23 -0.00319 0.00000 0.00000 0.00013 0.00013 -0.00306 D24 3.13984 0.00000 0.00000 0.00016 0.00016 3.14000 D25 -3.02160 0.00000 0.00000 0.00015 0.00015 -3.02145 D26 0.12143 0.00000 0.00000 0.00018 0.00018 0.12161 D27 -3.06061 0.00000 0.00000 0.00009 0.00009 -3.06052 D28 0.47108 0.00000 0.00000 0.00011 0.00011 0.47120 D29 -0.04723 0.00000 0.00000 0.00007 0.00007 -0.04716 D30 -2.79872 0.00000 0.00000 0.00009 0.00009 -2.79862 D31 0.01476 0.00000 0.00000 -0.00004 -0.00004 0.01472 D32 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D33 -3.12833 0.00000 0.00000 -0.00007 -0.00007 -3.12840 D34 0.00784 0.00000 0.00000 -0.00004 -0.00004 0.00780 D35 -0.69763 0.00000 0.00000 0.00036 0.00036 -0.69728 D36 -2.87553 0.00000 0.00000 0.00043 0.00043 -2.87509 D37 1.78186 0.00000 0.00000 -0.00031 -0.00031 1.78155 D38 2.34470 0.00000 0.00000 -0.00019 -0.00019 2.34451 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-5.586588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R14 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0845 -DE/DX = 0.0 ! ! R16 R(12,16) 2.1032 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2224 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0791 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.5054 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.0321 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5858 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4504 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6619 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5221 -DE/DX = 0.0 ! ! A19 A(4,11,14) 121.3451 -DE/DX = 0.0 ! ! A20 A(4,11,18) 122.7963 -DE/DX = 0.0 ! ! A21 A(14,11,18) 112.4709 -DE/DX = 0.0 ! ! A22 A(3,12,13) 123.9962 -DE/DX = 0.0 ! ! A23 A(3,12,16) 97.6413 -DE/DX = 0.0 ! ! A24 A(3,12,19) 122.2094 -DE/DX = 0.0 ! ! A25 A(13,12,19) 113.3637 -DE/DX = 0.0 ! ! A26 A(16,12,19) 100.18 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4714 -DE/DX = 0.0 ! ! A28 A(12,16,15) 121.3558 -DE/DX = 0.0 ! ! A29 A(13,16,15) 113.8313 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3394 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2998 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2591 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7873 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4898 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2111 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9512 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 174.9173 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6612 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -5.6952 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1613 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6959 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -174.0885 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -1.2313 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 165.723 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -113.4144 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -6.2403 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -21.5208 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 59.3418 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 166.5159 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.183 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8994 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1252 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 6.9572 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3603 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 26.9911 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.706 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3546 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8458 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.465 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2402 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4491 -DE/DX = 0.0 ! ! D35 D(3,12,16,15) -39.9715 -DE/DX = 0.0 ! ! D36 D(19,12,16,15) -164.7555 -DE/DX = 0.0 ! ! D37 D(17,15,16,12) 102.093 -DE/DX = 0.0 ! ! 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:04:46 2018.