Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\v3_optimiseto TSagain_exo_xyleneSO2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.7186 -1.13969 -0.45114 C 1.56546 -1.55531 0.12467 C 0.58459 -0.60635 0.64641 C 0.88543 0.81553 0.51374 C 2.13049 1.19732 -0.14343 C 3.01055 0.27146 -0.59295 H -1.24718 -0.46849 1.78926 H 3.4576 -1.84911 -0.82403 H 1.33677 -2.61443 0.23616 C -0.63161 -1.04418 1.10587 C -0.04277 1.76583 0.851 H 2.32801 2.26481 -0.24806 H 3.94756 0.55275 -1.06826 H 0.0668 2.80531 0.56456 S -1.98392 -0.16858 -0.60381 O -3.25489 -0.65139 -0.16752 O -1.45941 1.18655 -0.55408 H -0.86719 1.59287 1.53313 H -0.8897 -2.09537 1.12587 Add virtual bond connecting atoms O17 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0777 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5125 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4949 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6109 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9027 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4934 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1833 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.994 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8327 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6103 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1097 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8564 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0094 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 99.0684 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3447 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7422 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.9362 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 107.4998 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8975 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2757 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6133 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7727 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3384 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5787 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5995 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4605 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5187 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8008 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1753 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1372 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2373 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8419 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9284 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.428 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6585 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6878 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9515 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0947 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5446 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3788 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.8172 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5854 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.818 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.3796 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2178 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1697 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9458 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.497 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3875 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 56.6321 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -179.4873 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 104.3023 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) 76.3103 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718596 -1.139694 -0.451136 2 6 0 1.565460 -1.555307 0.124672 3 6 0 0.584594 -0.606347 0.646408 4 6 0 0.885425 0.815527 0.513742 5 6 0 2.130493 1.197323 -0.143430 6 6 0 3.010548 0.271463 -0.592952 7 1 0 -1.247182 -0.468486 1.789262 8 1 0 3.457603 -1.849111 -0.824028 9 1 0 1.336772 -2.614434 0.236157 10 6 0 -0.631611 -1.044184 1.105870 11 6 0 -0.042767 1.765829 0.851000 12 1 0 2.328007 2.264813 -0.248062 13 1 0 3.947555 0.552754 -1.068262 14 1 0 0.066795 2.805314 0.564564 15 16 0 -1.983922 -0.168576 -0.603806 16 8 0 -3.254885 -0.651393 -0.167521 17 8 0 -1.459406 1.186546 -0.554075 18 1 0 -0.867187 1.592869 1.533127 19 1 0 -0.889703 -2.095373 1.125866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458257 1.461106 0.000000 4 C 2.848578 2.496934 1.459392 0.000000 5 C 2.429444 2.822785 2.503372 1.458711 0.000000 6 C 1.448003 2.437284 2.862135 2.457015 1.354173 7 H 4.604052 3.444270 2.163452 2.797079 4.233073 8 H 1.090162 2.136951 3.458443 3.937769 3.391931 9 H 2.134635 1.089255 2.183229 3.470648 3.911978 10 C 3.695575 2.459902 1.371846 2.471950 3.770189 11 C 4.214587 3.760836 2.462247 1.370532 2.456654 12 H 3.432851 3.913276 3.476079 2.182159 1.090640 13 H 2.180726 3.397262 3.948812 3.456650 2.138340 14 H 4.860739 4.631902 3.451702 2.152206 2.710303 15 S 4.804170 3.879667 2.889975 3.232727 4.359591 16 O 6.000113 4.913060 3.925062 4.445013 5.693911 17 O 4.783063 4.138631 2.972131 2.603098 3.613325 18 H 4.925651 4.220489 2.780376 2.171418 3.457367 19 H 4.052170 2.705898 2.149565 3.463974 4.644840 6 7 8 9 10 6 C 0.000000 7 H 4.934646 0.000000 8 H 2.179470 5.556115 0.000000 9 H 3.437637 3.700547 2.491513 0.000000 10 C 4.228740 1.085072 4.592830 2.663948 0.000000 11 C 3.693353 2.706125 5.303405 4.633343 2.882337 12 H 2.135007 4.939999 4.304892 5.002406 4.641329 13 H 1.087670 6.016117 2.463465 4.306829 5.314680 14 H 4.052891 3.734192 5.923634 5.576232 3.949610 15 S 5.013829 2.521806 5.699376 4.208892 2.349133 16 O 6.347307 2.809506 6.850038 5.009970 2.942342 17 O 4.562826 2.876699 5.784900 4.784405 2.901175 18 H 4.615534 2.111678 6.008928 4.923511 2.681808 19 H 4.875265 1.792944 4.770933 2.453201 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660356 0.000000 13 H 4.591055 2.495358 0.000000 14 H 1.083780 2.462840 4.774981 0.000000 15 S 3.102655 4.963937 5.993201 3.796650 0.000000 16 O 4.147053 6.299161 7.357747 4.849570 1.427867 17 O 2.077660 3.949785 5.468209 2.490191 1.453941 18 H 1.083919 3.719329 5.570530 1.811204 2.986012 19 H 3.962541 5.590399 5.935136 5.024608 2.810983 16 17 18 19 16 O 0.000000 17 O 2.598305 0.000000 18 H 3.691885 2.207314 0.000000 19 H 3.058106 3.730651 3.710727 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 2.718596 -1.139694 -0.451136 2 6 0 1.565460 -1.555307 0.124672 3 6 0 0.584594 -0.606347 0.646408 4 6 0 0.885425 0.815527 0.513742 5 6 0 2.130493 1.197323 -0.143430 6 6 0 3.010548 0.271463 -0.592952 7 1 0 -1.247182 -0.468486 1.789262 8 1 0 3.457603 -1.849111 -0.824028 9 1 0 1.336772 -2.614434 0.236157 10 6 0 -0.631611 -1.044184 1.105870 11 6 0 -0.042767 1.765829 0.851000 12 1 0 2.328007 2.264813 -0.248062 13 1 0 3.947555 0.552754 -1.068262 14 1 0 0.066795 2.805314 0.564564 15 16 0 -1.983922 -0.168576 -0.603806 16 8 0 -3.254885 -0.651393 -0.167521 17 8 0 -1.459406 1.186546 -0.554075 18 1 0 -0.867187 1.592869 1.533127 19 1 0 -0.889703 -2.095373 1.125866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112116 0.6908629 0.5919497 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3146206026 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) = -0.372778017157E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-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 -- -1.16873 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142505 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543415 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633165 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638813 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055108 2 C -0.259787 3 C 0.204484 4 C -0.142505 5 C -0.069793 6 C -0.221128 7 H 0.178580 8 H 0.141274 9 H 0.160587 10 C -0.543415 11 C -0.089217 12 H 0.143325 13 H 0.154486 14 H 0.147765 15 S 1.198134 16 O -0.633165 17 O -0.638813 18 H 0.147602 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099200 3 C 0.204484 4 C -0.142505 5 C 0.073532 6 C -0.066642 10 C -0.188142 11 C 0.206150 15 S 1.198134 16 O -0.633165 17 O -0.638813 APT charges: 1 1 C -0.055108 2 C -0.259787 3 C 0.204484 4 C -0.142505 5 C -0.069793 6 C -0.221128 7 H 0.178580 8 H 0.141274 9 H 0.160587 10 C -0.543415 11 C -0.089217 12 H 0.143325 13 H 0.154486 14 H 0.147765 15 S 1.198134 16 O -0.633165 17 O -0.638813 18 H 0.147602 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099200 3 C 0.204484 4 C -0.142505 5 C 0.073532 6 C -0.066642 10 C -0.188142 11 C 0.206150 15 S 1.198134 16 O -0.633165 17 O -0.638813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5582 Z= -0.3803 Tot= 2.9003 N-N= 3.373146206026D+02 E-N=-6.031461186449D+02 KE=-3.430465938422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.246 14.940 106.601 -18.821 -1.837 37.926 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 -0.000003112 -0.000002354 0.000001009 2 6 0.000002996 -0.000000787 -0.000001904 3 6 -0.000011856 -0.000003512 0.000003812 4 6 -0.000004604 0.000006292 0.000008224 5 6 0.000001923 0.000000560 -0.000003388 6 6 -0.000000019 0.000002849 0.000000413 7 1 -0.000000112 0.000000546 -0.000001569 8 1 0.000000162 0.000000042 0.000000288 9 1 0.000000406 0.000000169 0.000000523 10 6 0.000012548 -0.000000884 -0.000001025 11 6 0.000007219 -0.000004029 -0.000001088 12 1 -0.000000301 -0.000000186 -0.000000460 13 1 0.000000024 0.000000094 0.000000031 14 1 -0.000001011 -0.000000983 -0.000000166 15 16 0.000003356 0.000014185 0.000000935 16 8 -0.000001234 0.000001334 -0.000001210 17 8 -0.000006293 -0.000015084 0.000000288 18 1 0.000000414 0.000000861 -0.000003143 19 1 -0.000000506 0.000000888 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015084 RMS 0.000004359 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 0.000015220 RMS 0.000003485 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 --- -0.04654 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19367 0.22336 0.25541 0.26235 0.26445 Eigenvalues --- 0.26657 0.27210 0.27429 0.27738 0.28039 Eigenvalues --- 0.30882 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49210 0.62199 0.64062 0.67296 0.70976 Eigenvalues --- 0.92276 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69497 -0.31198 0.28438 -0.25506 0.24061 R20 R19 A27 R7 R9 1 -0.16531 0.16027 -0.14719 0.12455 0.11182 RFO step: Lambda0=2.191550750D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59241 -0.00001 0.00000 -0.00001 -0.00001 2.59240 R8 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 -0.00001 0.00000 0.00000 0.00000 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92621 0.00001 0.00000 -0.00019 -0.00019 3.92602 R17 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R18 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R19 2.74755 -0.00002 0.00000 -0.00002 -0.00002 2.74753 R20 4.17122 0.00000 0.00000 -0.00010 -0.00010 4.17112 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10301 -0.00001 0.00000 -0.00002 -0.00002 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A23 1.67301 0.00001 0.00000 0.00004 0.00004 1.67305 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72907 -0.00001 0.00000 -0.00004 -0.00004 1.72903 A26 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A28 2.12819 0.00001 0.00000 0.00004 0.00004 2.12823 A29 1.87622 0.00000 0.00000 0.00002 0.00002 1.87624 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00481 0.00000 0.00000 0.00003 0.00003 0.00484 D6 -3.13484 0.00000 0.00000 0.00004 0.00004 -3.13481 D7 -3.13762 0.00000 0.00000 0.00004 0.00004 -3.13759 D8 0.00591 0.00000 0.00000 0.00004 0.00004 0.00595 D9 0.01010 0.00000 0.00000 -0.00006 -0.00006 0.01004 D10 3.02988 0.00000 0.00000 -0.00005 -0.00005 3.02983 D11 3.13218 0.00000 0.00000 -0.00007 -0.00007 3.13211 D12 -0.13123 0.00000 0.00000 -0.00007 -0.00007 -0.13130 D13 0.01398 0.00000 0.00000 0.00009 0.00009 0.01407 D14 3.02248 0.00000 0.00000 0.00001 0.00001 3.02249 D15 -3.00436 0.00000 0.00000 0.00009 0.00009 -3.00427 D16 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D17 2.77231 0.00000 0.00000 -0.00006 -0.00006 2.77225 D18 0.03366 0.00000 0.00000 -0.00007 -0.00007 0.03359 D19 -0.49616 0.00000 0.00000 -0.00006 -0.00006 -0.49622 D20 3.04837 0.00000 0.00000 -0.00007 -0.00007 3.04830 D21 -0.02946 0.00000 0.00000 -0.00008 -0.00008 -0.02953 D22 3.12329 0.00000 0.00000 -0.00008 -0.00008 3.12322 D23 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03852 D24 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D25 -2.90386 0.00000 0.00000 0.00005 0.00005 -2.90380 D26 -1.07891 0.00000 0.00000 0.00003 0.00003 -1.07889 D27 0.39419 0.00000 0.00000 0.00009 0.00009 0.39428 D28 0.10154 0.00000 0.00000 -0.00003 -0.00003 0.10151 D29 1.92649 0.00000 0.00000 -0.00006 -0.00006 1.92643 D30 -2.88360 0.00000 0.00000 0.00001 0.00001 -2.88359 D31 0.02042 0.00000 0.00000 0.00001 0.00001 0.02043 D32 -3.12319 0.00000 0.00000 0.00001 0.00001 -3.12319 D33 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D34 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D35 0.98842 0.00001 0.00000 0.00004 0.00004 0.98845 D36 -3.13264 0.00000 0.00000 0.00004 0.00004 -3.13261 D37 1.82042 0.00000 0.00000 0.00000 0.00000 1.82042 D38 1.33187 0.00000 0.00000 -0.00001 -0.00001 1.33185 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.128145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0777 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6109 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9027 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4934 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.994 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8327 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1097 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8564 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0094 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0684 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7422 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.9362 -DE/DX = 0.0 ! ! A29 A(15,17,18) 107.4998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8975 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2757 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6133 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7727 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3384 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5787 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5995 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4605 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8008 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1753 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1372 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2373 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8419 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9284 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.428 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6585 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6878 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9515 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0947 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5446 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3788 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8172 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5854 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.818 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3796 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2178 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1697 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9458 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.497 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3875 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6321 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4873 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 104.3023 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) 76.3103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718596 -1.139694 -0.451136 2 6 0 1.565460 -1.555307 0.124672 3 6 0 0.584594 -0.606347 0.646408 4 6 0 0.885425 0.815527 0.513742 5 6 0 2.130493 1.197323 -0.143430 6 6 0 3.010548 0.271463 -0.592952 7 1 0 -1.247182 -0.468486 1.789262 8 1 0 3.457603 -1.849111 -0.824028 9 1 0 1.336772 -2.614434 0.236157 10 6 0 -0.631611 -1.044184 1.105870 11 6 0 -0.042767 1.765829 0.851000 12 1 0 2.328007 2.264813 -0.248062 13 1 0 3.947555 0.552754 -1.068262 14 1 0 0.066795 2.805314 0.564564 15 16 0 -1.983922 -0.168576 -0.603806 16 8 0 -3.254885 -0.651393 -0.167521 17 8 0 -1.459406 1.186546 -0.554075 18 1 0 -0.867187 1.592869 1.533127 19 1 0 -0.889703 -2.095373 1.125866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458257 1.461106 0.000000 4 C 2.848578 2.496934 1.459392 0.000000 5 C 2.429444 2.822785 2.503372 1.458711 0.000000 6 C 1.448003 2.437284 2.862135 2.457015 1.354173 7 H 4.604052 3.444270 2.163452 2.797079 4.233073 8 H 1.090162 2.136951 3.458443 3.937769 3.391931 9 H 2.134635 1.089255 2.183229 3.470648 3.911978 10 C 3.695575 2.459902 1.371846 2.471950 3.770189 11 C 4.214587 3.760836 2.462247 1.370532 2.456654 12 H 3.432851 3.913276 3.476079 2.182159 1.090640 13 H 2.180726 3.397262 3.948812 3.456650 2.138340 14 H 4.860739 4.631902 3.451702 2.152206 2.710303 15 S 4.804170 3.879667 2.889975 3.232727 4.359591 16 O 6.000113 4.913060 3.925062 4.445013 5.693911 17 O 4.783063 4.138631 2.972131 2.603098 3.613325 18 H 4.925651 4.220489 2.780376 2.171418 3.457367 19 H 4.052170 2.705898 2.149565 3.463974 4.644840 6 7 8 9 10 6 C 0.000000 7 H 4.934646 0.000000 8 H 2.179470 5.556115 0.000000 9 H 3.437637 3.700547 2.491513 0.000000 10 C 4.228740 1.085072 4.592830 2.663948 0.000000 11 C 3.693353 2.706125 5.303405 4.633343 2.882337 12 H 2.135007 4.939999 4.304892 5.002406 4.641329 13 H 1.087670 6.016117 2.463465 4.306829 5.314680 14 H 4.052891 3.734192 5.923634 5.576232 3.949610 15 S 5.013829 2.521806 5.699376 4.208892 2.349133 16 O 6.347307 2.809506 6.850038 5.009970 2.942342 17 O 4.562826 2.876699 5.784900 4.784405 2.901175 18 H 4.615534 2.111678 6.008928 4.923511 2.681808 19 H 4.875265 1.792944 4.770933 2.453201 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660356 0.000000 13 H 4.591055 2.495358 0.000000 14 H 1.083780 2.462840 4.774981 0.000000 15 S 3.102655 4.963937 5.993201 3.796650 0.000000 16 O 4.147053 6.299161 7.357747 4.849570 1.427867 17 O 2.077660 3.949785 5.468209 2.490191 1.453941 18 H 1.083919 3.719329 5.570530 1.811204 2.986012 19 H 3.962541 5.590399 5.935136 5.024608 2.810983 16 17 18 19 16 O 0.000000 17 O 2.598305 0.000000 18 H 3.691885 2.207314 0.000000 19 H 3.058106 3.730651 3.710727 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 2.718596 -1.139694 -0.451136 2 6 0 1.565460 -1.555307 0.124672 3 6 0 0.584594 -0.606347 0.646408 4 6 0 0.885425 0.815527 0.513742 5 6 0 2.130493 1.197323 -0.143430 6 6 0 3.010548 0.271463 -0.592952 7 1 0 -1.247182 -0.468486 1.789262 8 1 0 3.457603 -1.849111 -0.824028 9 1 0 1.336772 -2.614434 0.236157 10 6 0 -0.631611 -1.044184 1.105870 11 6 0 -0.042767 1.765829 0.851000 12 1 0 2.328007 2.264813 -0.248062 13 1 0 3.947555 0.552754 -1.068262 14 1 0 0.066795 2.805314 0.564564 15 16 0 -1.983922 -0.168576 -0.603806 16 8 0 -3.254885 -0.651393 -0.167521 17 8 0 -1.459406 1.186546 -0.554075 18 1 0 -0.867187 1.592869 1.533127 19 1 0 -0.889703 -2.095373 1.125866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112116 0.6908629 0.5919497 1|1| IMPERIAL COLLEGE-CHWS-106|FTS|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.718596,-1.139694,-0.451136|C, 1.56546,-1.555307,0.124672|C,0.584594,-0.606347,0.646408|C,0.885425,0. 815527,0.513742|C,2.130493,1.197323,-0.14343|C,3.010548,0.271463,-0.59 2952|H,-1.247182,-0.468486,1.789262|H,3.457603,-1.849111,-0.824028|H,1 .336772,-2.614434,0.236157|C,-0.631611,-1.044184,1.10587|C,-0.042767,1 .765829,0.851|H,2.328007,2.264813,-0.248062|H,3.947555,0.552754,-1.068 262|H,0.066795,2.805314,0.564564|S,-1.983922,-0.168576,-0.603806|O,-3. 254885,-0.651393,-0.167521|O,-1.459406,1.186546,-0.554075|H,-0.867187, 1.592869,1.533127|H,-0.889703,-2.095373,1.125866||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0037278|RMSD=7.176e-009|RMSF=4.359e-006|Dipole=1. 1096982,0.219627,-0.1496295|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1 )]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 16:04:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\v3_optimisetoTSagain_exo_xyleneSO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.718596,-1.139694,-0.451136 C,0,1.56546,-1.555307,0.124672 C,0,0.584594,-0.606347,0.646408 C,0,0.885425,0.815527,0.513742 C,0,2.130493,1.197323,-0.14343 C,0,3.010548,0.271463,-0.592952 H,0,-1.247182,-0.468486,1.789262 H,0,3.457603,-1.849111,-0.824028 H,0,1.336772,-2.614434,0.236157 C,0,-0.631611,-1.044184,1.10587 C,0,-0.042767,1.765829,0.851 H,0,2.328007,2.264813,-0.248062 H,0,3.947555,0.552754,-1.068262 H,0,0.066795,2.805314,0.564564 S,0,-1.983922,-0.168576,-0.603806 O,0,-3.254885,-0.651393,-0.167521 O,0,-1.459406,1.186546,-0.554075 H,0,-0.867187,1.592869,1.533127 H,0,-0.889703,-2.095373,1.125866 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0777 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5125 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4949 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6109 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9027 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4934 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1833 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.994 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8327 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6103 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1097 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8564 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0094 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 99.0684 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3447 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7422 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.9362 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 107.4998 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8975 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2757 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6133 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7727 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3384 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5787 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5995 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4605 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5187 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8008 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1753 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1372 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2373 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8419 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9284 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.428 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6585 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6878 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9515 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0947 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5446 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3788 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.8172 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5854 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.818 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.3796 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2178 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1697 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9458 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.497 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3875 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 56.6321 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -179.4873 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 104.3023 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) 76.3103 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718596 -1.139694 -0.451136 2 6 0 1.565460 -1.555307 0.124672 3 6 0 0.584594 -0.606347 0.646408 4 6 0 0.885425 0.815527 0.513742 5 6 0 2.130493 1.197323 -0.143430 6 6 0 3.010548 0.271463 -0.592952 7 1 0 -1.247182 -0.468486 1.789262 8 1 0 3.457603 -1.849111 -0.824028 9 1 0 1.336772 -2.614434 0.236157 10 6 0 -0.631611 -1.044184 1.105870 11 6 0 -0.042767 1.765829 0.851000 12 1 0 2.328007 2.264813 -0.248062 13 1 0 3.947555 0.552754 -1.068262 14 1 0 0.066795 2.805314 0.564564 15 16 0 -1.983922 -0.168576 -0.603806 16 8 0 -3.254885 -0.651393 -0.167521 17 8 0 -1.459406 1.186546 -0.554075 18 1 0 -0.867187 1.592869 1.533127 19 1 0 -0.889703 -2.095373 1.125866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458257 1.461106 0.000000 4 C 2.848578 2.496934 1.459392 0.000000 5 C 2.429444 2.822785 2.503372 1.458711 0.000000 6 C 1.448003 2.437284 2.862135 2.457015 1.354173 7 H 4.604052 3.444270 2.163452 2.797079 4.233073 8 H 1.090162 2.136951 3.458443 3.937769 3.391931 9 H 2.134635 1.089255 2.183229 3.470648 3.911978 10 C 3.695575 2.459902 1.371846 2.471950 3.770189 11 C 4.214587 3.760836 2.462247 1.370532 2.456654 12 H 3.432851 3.913276 3.476079 2.182159 1.090640 13 H 2.180726 3.397262 3.948812 3.456650 2.138340 14 H 4.860739 4.631902 3.451702 2.152206 2.710303 15 S 4.804170 3.879667 2.889975 3.232727 4.359591 16 O 6.000113 4.913060 3.925062 4.445013 5.693911 17 O 4.783063 4.138631 2.972131 2.603098 3.613325 18 H 4.925651 4.220489 2.780376 2.171418 3.457367 19 H 4.052170 2.705898 2.149565 3.463974 4.644840 6 7 8 9 10 6 C 0.000000 7 H 4.934646 0.000000 8 H 2.179470 5.556115 0.000000 9 H 3.437637 3.700547 2.491513 0.000000 10 C 4.228740 1.085072 4.592830 2.663948 0.000000 11 C 3.693353 2.706125 5.303405 4.633343 2.882337 12 H 2.135007 4.939999 4.304892 5.002406 4.641329 13 H 1.087670 6.016117 2.463465 4.306829 5.314680 14 H 4.052891 3.734192 5.923634 5.576232 3.949610 15 S 5.013829 2.521806 5.699376 4.208892 2.349133 16 O 6.347307 2.809506 6.850038 5.009970 2.942342 17 O 4.562826 2.876699 5.784900 4.784405 2.901175 18 H 4.615534 2.111678 6.008928 4.923511 2.681808 19 H 4.875265 1.792944 4.770933 2.453201 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660356 0.000000 13 H 4.591055 2.495358 0.000000 14 H 1.083780 2.462840 4.774981 0.000000 15 S 3.102655 4.963937 5.993201 3.796650 0.000000 16 O 4.147053 6.299161 7.357747 4.849570 1.427867 17 O 2.077660 3.949785 5.468209 2.490191 1.453941 18 H 1.083919 3.719329 5.570530 1.811204 2.986012 19 H 3.962541 5.590399 5.935136 5.024608 2.810983 16 17 18 19 16 O 0.000000 17 O 2.598305 0.000000 18 H 3.691885 2.207314 0.000000 19 H 3.058106 3.730651 3.710727 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 2.718596 -1.139694 -0.451136 2 6 0 1.565460 -1.555307 0.124672 3 6 0 0.584594 -0.606347 0.646408 4 6 0 0.885425 0.815527 0.513742 5 6 0 2.130493 1.197323 -0.143430 6 6 0 3.010548 0.271463 -0.592952 7 1 0 -1.247182 -0.468486 1.789262 8 1 0 3.457603 -1.849111 -0.824028 9 1 0 1.336772 -2.614434 0.236157 10 6 0 -0.631611 -1.044184 1.105870 11 6 0 -0.042767 1.765829 0.851000 12 1 0 2.328007 2.264813 -0.248062 13 1 0 3.947555 0.552754 -1.068262 14 1 0 0.066795 2.805314 0.564564 15 16 0 -1.983922 -0.168576 -0.603806 16 8 0 -3.254885 -0.651393 -0.167521 17 8 0 -1.459406 1.186546 -0.554075 18 1 0 -0.867187 1.592869 1.533127 19 1 0 -0.889703 -2.095373 1.125866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112116 0.6908629 0.5919497 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3146206026 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\v3_optimisetoTSagain_exo_xyleneSO2.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) = -0.372778017362E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142505 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543415 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633165 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638813 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055108 2 C -0.259787 3 C 0.204484 4 C -0.142505 5 C -0.069793 6 C -0.221128 7 H 0.178580 8 H 0.141274 9 H 0.160587 10 C -0.543415 11 C -0.089217 12 H 0.143325 13 H 0.154486 14 H 0.147765 15 S 1.198134 16 O -0.633165 17 O -0.638813 18 H 0.147602 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086166 2 C -0.099200 3 C 0.204484 4 C -0.142505 5 C 0.073532 6 C -0.066642 10 C -0.188142 11 C 0.206150 15 S 1.198134 16 O -0.633165 17 O -0.638813 APT charges: 1 1 C 0.118566 2 C -0.407776 3 C 0.488832 4 C -0.430034 5 C 0.039136 6 C -0.438944 7 H 0.186820 8 H 0.172900 9 H 0.183925 10 C -0.885514 11 C 0.039231 12 H 0.161262 13 H 0.201001 14 H 0.185755 15 S 1.399826 16 O -0.835843 17 O -0.536322 18 H 0.129430 19 H 0.227732 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291466 2 C -0.223851 3 C 0.488832 4 C -0.430034 5 C 0.200398 6 C -0.237943 10 C -0.470962 11 C 0.354416 15 S 1.399826 16 O -0.835843 17 O -0.536322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5582 Z= -0.3803 Tot= 2.9003 N-N= 3.373146206026D+02 E-N=-6.031461186719D+02 KE=-3.430465938180D+01 Exact polarizability: 159.954 11.124 117.262 -17.465 0.060 47.189 Approx polarizability: 127.246 14.940 106.601 -18.821 -1.837 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.4227 -1.4801 -0.3481 -0.1643 0.2425 0.5387 Low frequencies --- 1.7395 66.1150 95.9970 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2655809 37.4118409 41.2805762 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.4227 66.1150 95.9970 Red. masses -- 7.2531 7.5108 5.8485 Frc consts -- 0.5278 0.0193 0.0318 IR Inten -- 33.3458 3.0365 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7610 158.3318 218.2662 Red. masses -- 5.0000 13.1350 5.5477 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9424 6.9544 38.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 17 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2784 291.8072 303.9879 Red. masses -- 3.7024 10.5483 10.8968 Frc consts -- 0.1249 0.5292 0.5933 IR Inten -- 8.2794 42.1454 109.5794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0530 419.6499 436.5458 Red. masses -- 2.7374 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5810 4.4494 8.3228 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2527 489.3900 558.2127 Red. masses -- 2.8237 4.8020 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6066 0.5128 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5048 712.6646 747.4649 Red. masses -- 1.4161 1.7348 1.1259 Frc consts -- 0.4176 0.5191 0.3706 IR Inten -- 21.3771 0.6709 7.5447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7888 822.3745 855.4606 Red. masses -- 1.2852 5.2344 2.8852 Frc consts -- 0.5015 2.0857 1.2440 IR Inten -- 51.7390 5.3710 28.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3807 897.8465 945.4782 Red. masses -- 4.4458 1.6019 1.5383 Frc consts -- 2.0906 0.7609 0.8102 IR Inten -- 84.2317 16.4676 6.3012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 0.10 0.07 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 18 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6425 962.5840 985.6938 Red. masses -- 1.5444 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0064 1.4716 3.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5437 1058.0118 1106.3702 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5604 19.8409 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9203 1178.5432 1194.4475 Red. masses -- 1.3699 11.5573 1.0587 Frc consts -- 1.0991 9.4580 0.8899 IR Inten -- 11.9754 266.7368 1.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4437 1301.9259 1322.5909 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0052 27.1055 23.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6778 1382.1786 1448.1038 Red. masses -- 1.9048 1.9547 6.5217 Frc consts -- 2.0748 2.2001 8.0577 IR Inten -- 7.2016 14.5256 16.7572 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7348 1651.0874 1658.8158 Red. masses -- 8.3365 9.6260 9.8553 Frc consts -- 12.1491 15.4609 15.9777 IR Inten -- 140.3321 98.4381 18.0518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2708 2707.7491 2709.9277 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7331 IR Inten -- 48.6728 34.8079 63.6158 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 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 0.01 -0.01 0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 -0.02 -0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8964 2746.8359 2756.4930 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5868 50.1823 71.7972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -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 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2151 2765.5629 2776.0041 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1750 209.5007 111.9901 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.340292612.300043048.80819 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01121 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.3 (Joules/Mol) 82.76775 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.04 227.80 314.04 (Kelvin) 344.27 419.84 437.37 500.77 603.78 628.09 644.93 704.12 803.14 1017.94 1025.36 1075.43 1170.86 1183.21 1230.82 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.11 1522.24 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.50 2262.81 2375.54 2386.66 2495.23 3895.84 3898.98 3947.85 3952.08 3965.97 3972.77 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857177D-44 -44.066929 -101.467855 Total V=0 0.400110D+17 16.602179 38.227931 Vib (Bot) 0.104630D-57 -57.980345 -133.504678 Vib (Bot) 1 0.312105D+01 0.494301 1.138171 Vib (Bot) 2 0.213948D+01 0.330308 0.760562 Vib (Bot) 3 0.190151D+01 0.279098 0.642647 Vib (Bot) 4 0.127750D+01 0.106361 0.244905 Vib (Bot) 5 0.906906D+00 -0.042438 -0.097716 Vib (Bot) 6 0.819737D+00 -0.086326 -0.198772 Vib (Bot) 7 0.654694D+00 -0.183962 -0.423587 Vib (Bot) 8 0.624195D+00 -0.204680 -0.471292 Vib (Bot) 9 0.530759D+00 -0.275103 -0.633447 Vib (Bot) 10 0.418531D+00 -0.378273 -0.871005 Vib (Bot) 11 0.397084D+00 -0.401117 -0.923607 Vib (Bot) 12 0.383110D+00 -0.416676 -0.959432 Vib (Bot) 13 0.338982D+00 -0.469824 -1.081809 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488387D+03 2.688764 6.191107 Vib (V=0) 1 0.366085D+01 0.563582 1.297696 Vib (V=0) 2 0.269713D+01 0.430901 0.992187 Vib (V=0) 3 0.246615D+01 0.392019 0.902657 Vib (V=0) 4 0.187186D+01 0.272274 0.626934 Vib (V=0) 5 0.153561D+01 0.186280 0.428925 Vib (V=0) 6 0.146019D+01 0.164410 0.378568 Vib (V=0) 7 0.132379D+01 0.121818 0.280496 Vib (V=0) 8 0.129976D+01 0.113864 0.262181 Vib (V=0) 9 0.122918D+01 0.089616 0.206348 Vib (V=0) 10 0.115205D+01 0.061471 0.141542 Vib (V=0) 11 0.113849D+01 0.056331 0.129707 Vib (V=0) 12 0.112990D+01 0.053040 0.122129 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956977D+06 5.980902 13.771535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003112 -0.000002354 0.000001009 2 6 0.000002997 -0.000000788 -0.000001904 3 6 -0.000011857 -0.000003510 0.000003814 4 6 -0.000004603 0.000006292 0.000008223 5 6 0.000001923 0.000000560 -0.000003387 6 6 -0.000000019 0.000002849 0.000000412 7 1 -0.000000111 0.000000545 -0.000001569 8 1 0.000000162 0.000000042 0.000000288 9 1 0.000000406 0.000000169 0.000000523 10 6 0.000012548 -0.000000884 -0.000001026 11 6 0.000007219 -0.000004029 -0.000001086 12 1 -0.000000301 -0.000000186 -0.000000460 13 1 0.000000024 0.000000093 0.000000031 14 1 -0.000001010 -0.000000983 -0.000000167 15 16 0.000003355 0.000014183 0.000000933 16 8 -0.000001233 0.000001335 -0.000001210 17 8 -0.000006294 -0.000015084 0.000000288 18 1 0.000000413 0.000000861 -0.000003143 19 1 -0.000000506 0.000000888 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015084 RMS 0.000004359 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 0.000015219 RMS 0.000003485 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 --- -0.04654 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19367 0.22336 0.25541 0.26235 0.26445 Eigenvalues --- 0.26657 0.27210 0.27429 0.27738 0.28039 Eigenvalues --- 0.30882 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49210 0.62199 0.64062 0.67296 0.70976 Eigenvalues --- 0.92276 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69497 -0.31198 0.28438 -0.25506 0.24061 R20 R19 A27 R7 R9 1 -0.16531 0.16027 -0.14719 0.12455 0.11182 Angle between quadratic step and forces= 79.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59241 -0.00001 0.00000 -0.00001 -0.00001 2.59240 R8 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 -0.00001 0.00000 0.00000 0.00000 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92621 0.00001 0.00000 -0.00019 -0.00019 3.92602 R17 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R18 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R19 2.74755 -0.00002 0.00000 -0.00002 -0.00002 2.74753 R20 4.17122 0.00000 0.00000 -0.00010 -0.00010 4.17112 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10301 -0.00001 0.00000 -0.00002 -0.00002 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A23 1.67301 0.00001 0.00000 0.00004 0.00004 1.67305 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72907 -0.00001 0.00000 -0.00004 -0.00004 1.72903 A26 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A28 2.12819 0.00001 0.00000 0.00004 0.00004 2.12823 A29 1.87622 0.00000 0.00000 0.00002 0.00002 1.87624 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00481 0.00000 0.00000 0.00003 0.00003 0.00484 D6 -3.13484 0.00000 0.00000 0.00004 0.00004 -3.13481 D7 -3.13762 0.00000 0.00000 0.00004 0.00004 -3.13759 D8 0.00591 0.00000 0.00000 0.00004 0.00004 0.00595 D9 0.01010 0.00000 0.00000 -0.00006 -0.00006 0.01004 D10 3.02988 0.00000 0.00000 -0.00005 -0.00005 3.02983 D11 3.13218 0.00000 0.00000 -0.00007 -0.00007 3.13211 D12 -0.13123 0.00000 0.00000 -0.00007 -0.00007 -0.13130 D13 0.01398 0.00000 0.00000 0.00009 0.00009 0.01407 D14 3.02248 0.00000 0.00000 0.00001 0.00001 3.02249 D15 -3.00436 0.00000 0.00000 0.00009 0.00009 -3.00427 D16 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D17 2.77231 0.00000 0.00000 -0.00006 -0.00006 2.77225 D18 0.03366 0.00000 0.00000 -0.00007 -0.00007 0.03359 D19 -0.49616 0.00000 0.00000 -0.00006 -0.00006 -0.49622 D20 3.04837 0.00000 0.00000 -0.00007 -0.00007 3.04830 D21 -0.02946 0.00000 0.00000 -0.00008 -0.00008 -0.02953 D22 3.12329 0.00000 0.00000 -0.00008 -0.00008 3.12322 D23 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03852 D24 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D25 -2.90386 0.00000 0.00000 0.00005 0.00005 -2.90380 D26 -1.07891 0.00000 0.00000 0.00003 0.00003 -1.07889 D27 0.39419 0.00000 0.00000 0.00009 0.00009 0.39428 D28 0.10154 0.00000 0.00000 -0.00003 -0.00003 0.10151 D29 1.92649 0.00000 0.00000 -0.00006 -0.00006 1.92643 D30 -2.88360 0.00000 0.00000 0.00001 0.00001 -2.88359 D31 0.02042 0.00000 0.00000 0.00001 0.00001 0.02043 D32 -3.12319 0.00000 0.00000 0.00001 0.00001 -3.12319 D33 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D34 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D35 0.98842 0.00001 0.00000 0.00004 0.00004 0.98845 D36 -3.13264 0.00000 0.00000 0.00004 0.00004 -3.13261 D37 1.82042 0.00000 0.00000 0.00000 0.00000 1.82042 D38 1.33187 0.00000 0.00000 -0.00001 -0.00001 1.33185 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.128162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0777 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6109 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9027 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4934 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.994 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8327 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1097 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8564 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0094 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0684 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7422 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.9362 -DE/DX = 0.0 ! ! A29 A(15,17,18) 107.4998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8975 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2757 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6133 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7727 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3384 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5787 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5995 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4605 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8008 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1753 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1372 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2373 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8419 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9284 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.428 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6585 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6878 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9515 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0947 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5446 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3788 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8172 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5854 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.818 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3796 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2178 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1697 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9458 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.497 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3875 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6321 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4873 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 104.3023 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) 76.3103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.718596,-1.139694,-0.451136|C,1.56546,-1.555 307,0.124672|C,0.584594,-0.606347,0.646408|C,0.885425,0.815527,0.51374 2|C,2.130493,1.197323,-0.14343|C,3.010548,0.271463,-0.592952|H,-1.2471 82,-0.468486,1.789262|H,3.457603,-1.849111,-0.824028|H,1.336772,-2.614 434,0.236157|C,-0.631611,-1.044184,1.10587|C,-0.042767,1.765829,0.851| H,2.328007,2.264813,-0.248062|H,3.947555,0.552754,-1.068262|H,0.066795 ,2.805314,0.564564|S,-1.983922,-0.168576,-0.603806|O,-3.254885,-0.6513 93,-0.167521|O,-1.459406,1.186546,-0.554075|H,-0.867187,1.592869,1.533 127|H,-0.889703,-2.095373,1.125866||Version=EM64W-G09RevD.01|State=1-A 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Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 16:05:39 2017.