Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\EndoPM6excercise 3.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 -2.4817 -1.23201 -0.23987 C -1.39534 -1.41745 0.54164 C -0.49685 -0.31305 0.88869 C -0.80814 1.01304 0.33278 C -1.99539 1.13524 -0.51701 C -2.79382 0.07885 -0.78275 H 0.89844 -1.5356 1.96199 H -3.15305 -2.0533 -0.4905 H -1.14744 -2.39846 0.94651 C 0.64116 -0.54818 1.6015 C 0.03182 2.06661 0.49684 H -2.20772 2.12497 -0.9225 H -3.68052 0.16936 -1.40677 H 0.84777 2.09486 1.20907 H -0.09193 2.99931 -0.03876 H 1.21446 0.23499 2.0824 O 1.78936 1.13153 -0.49407 S 2.09614 -0.25708 -0.28484 O 1.90704 -1.40918 -1.09531 Add virtual bond connecting atoms O17 and C11 Dist= 4.20D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.351 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4528 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4654 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4712 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3633 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4651 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3574 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3506 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.088 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0822 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.2238 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1715 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4374 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4213 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8481 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6582 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4933 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7736 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.422 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8042 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3927 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.376 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.9831 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7619 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.535 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4512 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.866 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.6908 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4425 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.347 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6761 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.976 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.0057 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.3161 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.7053 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.4529 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 122.5585 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 96.2483 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 112.882 calculate D2E/DX2 analytically ! ! A26 A(15,11,17) 103.4235 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 120.666 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 114.0134 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 132.1985 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.712 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4462 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5178 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.324 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2675 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9254 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.512 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1459 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.0346 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -175.4244 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.1166 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 4.7269 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4266 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.8311 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.72 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.4623 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.2927 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -165.1367 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -176.4192 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 20.7368 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.51 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.7927 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8328 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.4699 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -14.5981 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 169.4274 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 59.1242 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 171.2968 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -4.6777 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -114.9809 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8789 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4782 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.438 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2049 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -39.9291 calculate D2E/DX2 analytically ! ! D36 D(15,11,17,18) -165.5707 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) 103.3573 calculate D2E/DX2 analytically ! ! D38 D(14,17,18,19) 134.6817 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 -2.481701 -1.232014 -0.239868 2 6 0 -1.395337 -1.417451 0.541638 3 6 0 -0.496848 -0.313050 0.888690 4 6 0 -0.808142 1.013038 0.332784 5 6 0 -1.995386 1.135241 -0.517005 6 6 0 -2.793820 0.078852 -0.782750 7 1 0 0.898437 -1.535600 1.961988 8 1 0 -3.153048 -2.053304 -0.490496 9 1 0 -1.147439 -2.398463 0.946508 10 6 0 0.641162 -0.548181 1.601504 11 6 0 0.031817 2.066610 0.496840 12 1 0 -2.207721 2.124966 -0.922497 13 1 0 -3.680522 0.169363 -1.406768 14 1 0 0.847771 2.094862 1.209066 15 1 0 -0.091932 2.999307 -0.038762 16 1 0 1.214459 0.234987 2.082403 17 8 0 1.789363 1.131529 -0.494070 18 16 0 2.096143 -0.257075 -0.284838 19 8 0 1.907041 -1.409177 -1.095309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351046 0.000000 3 C 2.461256 1.465411 0.000000 4 C 2.858144 2.509122 1.471205 0.000000 5 C 2.432530 2.827900 2.513790 1.465136 0.000000 6 C 1.452759 2.438992 2.867643 2.461714 1.350583 7 H 4.045450 2.700510 2.143226 3.473078 4.653279 8 H 1.089972 2.135218 3.462086 3.947002 3.392301 9 H 2.132685 1.089843 2.185305 3.482832 3.917646 10 C 3.689248 2.454847 1.363252 2.479423 3.778012 11 C 4.212058 3.765296 2.468970 1.357372 2.450486 12 H 3.436621 3.918211 3.485887 2.184247 1.090443 13 H 2.182358 3.396518 3.954444 3.462426 2.136418 14 H 4.924723 4.220585 2.776451 2.163391 3.461753 15 H 4.863694 4.641495 3.463500 2.143891 2.706768 16 H 4.605066 3.451890 2.157282 2.785219 4.227350 17 O 4.888041 4.208599 3.037366 2.728509 3.784820 18 S 4.680725 3.770937 2.846736 3.229476 4.328170 19 O 4.474843 3.685833 3.304002 3.908810 4.694405 6 7 8 9 10 6 C 0.000000 7 H 4.875736 0.000000 8 H 2.181868 4.764161 0.000000 9 H 3.440638 2.441586 2.491301 0.000000 10 C 4.228113 1.082190 4.586708 2.655496 0.000000 11 C 3.684122 3.984169 5.300178 4.640013 2.903225 12 H 2.132985 5.600733 4.305602 5.007873 4.651068 13 H 1.088040 5.934836 2.461307 4.306756 5.314275 14 H 4.614414 3.708061 6.008523 4.923390 2.679995 15 H 4.047564 5.054623 5.924810 5.587555 3.976502 16 H 4.929481 1.802595 5.561583 3.715357 1.083183 17 O 4.711373 3.733570 5.879677 4.812579 2.920826 18 S 4.926713 2.849097 5.551823 4.077080 2.400000 19 O 4.940650 3.221852 5.136653 3.804938 3.101059 11 12 13 14 15 11 C 0.000000 12 H 2.652066 0.000000 13 H 4.583092 2.495605 0.000000 14 H 1.083441 3.725654 5.572753 0.000000 15 H 1.082639 2.453981 4.770535 1.805031 0.000000 16 H 2.695829 4.930797 6.011610 2.087178 3.721218 17 O 2.223791 4.140911 5.628359 2.171469 2.689827 18 S 3.204992 4.960239 5.900037 3.053161 3.930935 19 O 4.258227 5.426905 5.814607 4.325562 4.954484 16 17 18 19 16 H 0.000000 17 O 2.787923 0.000000 18 S 2.573581 1.437398 0.000000 19 O 3.644283 2.613527 1.421254 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 -2.481701 -1.232014 -0.239868 2 6 0 -1.395337 -1.417451 0.541638 3 6 0 -0.496848 -0.313050 0.888690 4 6 0 -0.808142 1.013038 0.332784 5 6 0 -1.995386 1.135241 -0.517005 6 6 0 -2.793820 0.078852 -0.782750 7 1 0 0.898437 -1.535600 1.961988 8 1 0 -3.153048 -2.053304 -0.490496 9 1 0 -1.147439 -2.398463 0.946508 10 6 0 0.641162 -0.548181 1.601504 11 6 0 0.031817 2.066610 0.496840 12 1 0 -2.207721 2.124966 -0.922497 13 1 0 -3.680522 0.169363 -1.406768 14 1 0 0.847771 2.094862 1.209066 15 1 0 -0.091932 2.999307 -0.038762 16 1 0 1.214459 0.234987 2.082403 17 8 0 1.789363 1.131529 -0.494070 18 16 0 2.096143 -0.257075 -0.284838 19 8 0 1.907041 -1.409177 -1.095309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6337608 0.7951530 0.6751660 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 339.5848829435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.636308170573E-02 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.85D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.29D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.09D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.08D-09 Max=2.87D-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 -- -1.17208 -1.09774 -1.08832 -1.01617 -0.99066 Alpha occ. eigenvalues -- -0.90355 -0.84361 -0.77144 -0.74224 -0.71470 Alpha occ. eigenvalues -- -0.63236 -0.61039 -0.59229 -0.56120 -0.54113 Alpha occ. eigenvalues -- -0.53567 -0.52743 -0.52006 -0.50876 -0.49485 Alpha occ. eigenvalues -- -0.48089 -0.45251 -0.43793 -0.43248 -0.42588 Alpha occ. eigenvalues -- -0.40111 -0.38393 -0.34354 -0.31370 Alpha virt. eigenvalues -- -0.03463 -0.00768 0.02210 0.03408 0.04285 Alpha virt. eigenvalues -- 0.09326 0.10653 0.13965 0.14251 0.15609 Alpha virt. eigenvalues -- 0.16831 0.18383 0.19034 0.19552 0.20763 Alpha virt. eigenvalues -- 0.20995 0.21435 0.21674 0.21795 0.22395 Alpha virt. eigenvalues -- 0.22445 0.22621 0.23342 0.29135 0.30071 Alpha virt. eigenvalues -- 0.30616 0.31223 0.34256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.070198 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.232409 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.831236 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096302 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.196218 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.828306 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856414 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839256 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.502562 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.162197 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854317 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.847353 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843684 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850824 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827835 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633615 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820126 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.610238 Mulliken charges: 1 1 C -0.070198 2 C -0.232409 3 C 0.168764 4 C -0.096302 5 C -0.096910 6 C -0.196218 7 H 0.171694 8 H 0.143586 9 H 0.160744 10 C -0.502562 11 C -0.162197 12 H 0.145683 13 H 0.152647 14 H 0.156316 15 H 0.149176 16 H 0.172165 17 O -0.633615 18 S 1.179874 19 O -0.610238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073388 2 C -0.071666 3 C 0.168764 4 C -0.096302 5 C 0.048773 6 C -0.043571 10 C -0.158703 11 C 0.143295 17 O -0.633615 18 S 1.179874 19 O -0.610238 APT charges: 1 1 C -0.070198 2 C -0.232409 3 C 0.168764 4 C -0.096302 5 C -0.096910 6 C -0.196218 7 H 0.171694 8 H 0.143586 9 H 0.160744 10 C -0.502562 11 C -0.162197 12 H 0.145683 13 H 0.152647 14 H 0.156316 15 H 0.149176 16 H 0.172165 17 O -0.633615 18 S 1.179874 19 O -0.610238 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073388 2 C -0.071666 3 C 0.168764 4 C -0.096302 5 C 0.048773 6 C -0.043571 10 C -0.158703 11 C 0.143295 17 O -0.633615 18 S 1.179874 19 O -0.610238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4525 Y= 1.1226 Z= 2.2767 Tot= 2.5784 N-N= 3.395848829435D+02 E-N=-6.077365673729D+02 KE=-3.437269874874D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.611 7.021 124.220 23.211 1.374 47.958 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 0.000000570 -0.000001226 0.000000663 2 6 -0.000001435 -0.000000441 -0.000000555 3 6 0.000004184 -0.000000359 0.000003075 4 6 0.000003413 0.000003604 -0.000001074 5 6 -0.000001462 -0.000000048 -0.000000139 6 6 0.000000241 0.000000563 -0.000000008 7 1 0.000000184 -0.000001074 0.000000130 8 1 -0.000000036 0.000000028 -0.000000015 9 1 0.000000139 -0.000000041 0.000000006 10 6 -0.002081414 -0.000420010 0.002695286 11 6 -0.003676464 0.001955383 0.002072019 12 1 -0.000000008 0.000000010 0.000000051 13 1 -0.000000105 0.000000023 -0.000000218 14 1 -0.000003230 0.000001646 0.000002482 15 1 -0.000000145 0.000000118 0.000000290 16 1 0.000000694 0.000002537 -0.000004630 17 8 0.003680104 -0.001962183 -0.002074011 18 16 0.002074407 0.000419552 -0.002693760 19 8 0.000000361 0.000001918 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680104 RMS 0.001082856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008510294 RMS 0.001824228 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 --- -0.00697 0.00326 0.00478 0.00808 0.01016 Eigenvalues --- 0.01278 0.01811 0.01882 0.02237 0.02291 Eigenvalues --- 0.02420 0.02484 0.02821 0.02983 0.03046 Eigenvalues --- 0.03408 0.05416 0.06896 0.08131 0.08449 Eigenvalues --- 0.09240 0.10366 0.10775 0.10935 0.11143 Eigenvalues --- 0.11250 0.12719 0.14708 0.14853 0.16453 Eigenvalues --- 0.17651 0.23148 0.25884 0.26231 0.26529 Eigenvalues --- 0.26793 0.27350 0.27478 0.27813 0.28018 Eigenvalues --- 0.33471 0.39638 0.40901 0.44553 0.45254 Eigenvalues --- 0.49678 0.59203 0.65076 0.70046 0.71307 Eigenvalues --- 0.82650 Eigenvectors required to have negative eigenvalues: R17 D25 D20 D28 D18 1 -0.73634 -0.30429 0.30425 -0.24096 0.22193 R18 D15 D26 A26 D10 1 -0.17533 -0.13158 -0.12668 -0.10384 0.10144 RFO step: Lambda0=3.237735776D-03 Lambda=-7.30539009D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.05341614 RMS(Int)= 0.00816583 Iteration 2 RMS(Cart)= 0.02168532 RMS(Int)= 0.00042244 Iteration 3 RMS(Cart)= 0.00014111 RMS(Int)= 0.00041094 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00041094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55311 -0.00019 0.00000 0.00456 0.00458 2.55768 R2 2.74532 -0.00032 0.00000 -0.00650 -0.00649 2.73883 R3 2.05975 0.00000 0.00000 0.00026 0.00026 2.06001 R4 2.76923 0.00012 0.00000 -0.00728 -0.00727 2.76195 R5 2.05950 0.00000 0.00000 -0.00047 -0.00047 2.05903 R6 2.78017 0.00128 0.00000 -0.01798 -0.01799 2.76218 R7 2.57617 -0.00026 0.00000 0.01713 0.01713 2.59330 R8 2.76871 0.00018 0.00000 -0.00881 -0.00882 2.75988 R9 2.56506 0.00128 0.00000 0.01774 0.01774 2.58280 R10 2.55223 -0.00014 0.00000 0.00464 0.00464 2.55687 R11 2.06064 0.00000 0.00000 -0.00009 -0.00009 2.06055 R12 2.05610 0.00000 0.00000 -0.00047 -0.00047 2.05562 R13 2.04504 0.00000 0.00000 0.00095 0.00095 2.04599 R14 2.04692 0.00000 0.00000 0.00085 0.00085 2.04777 R15 2.04741 0.00006 0.00000 0.00140 0.00191 2.04932 R16 2.04589 0.00000 0.00000 0.00103 0.00103 2.04692 R17 4.20236 0.00623 0.00000 -0.27908 -0.27919 3.92317 R18 4.10348 0.00109 0.00000 -0.02985 -0.03000 4.07348 R19 2.71629 -0.00036 0.00000 0.02341 0.02341 2.73970 R20 2.68578 0.00000 0.00000 0.00797 0.00797 2.69375 A1 2.10920 -0.00005 0.00000 -0.00033 -0.00039 2.10881 A2 2.12334 0.00003 0.00000 -0.00210 -0.00207 2.12127 A3 2.05065 0.00003 0.00000 0.00243 0.00246 2.05310 A4 2.12535 0.00036 0.00000 -0.00212 -0.00218 2.12317 A5 2.11921 -0.00018 0.00000 -0.00106 -0.00102 2.11819 A6 2.03862 -0.00018 0.00000 0.00318 0.00321 2.04183 A7 2.04889 -0.00021 0.00000 0.00201 0.00176 2.05065 A8 2.10096 -0.00131 0.00000 0.00065 0.00054 2.10150 A9 2.12901 0.00162 0.00000 -0.00551 -0.00561 2.12339 A10 2.05533 -0.00061 0.00000 0.00547 0.00520 2.06054 A11 2.12119 0.00344 0.00000 -0.00816 -0.00824 2.11294 A12 2.10227 -0.00275 0.00000 -0.00013 -0.00023 2.10204 A13 2.12696 0.00051 0.00000 -0.00265 -0.00276 2.12420 A14 2.03664 -0.00025 0.00000 0.00402 0.00406 2.04070 A15 2.11957 -0.00025 0.00000 -0.00140 -0.00135 2.11822 A16 2.10045 0.00000 0.00000 -0.00222 -0.00229 2.09816 A17 2.05383 0.00000 0.00000 0.00335 0.00338 2.05722 A18 2.12888 0.00000 0.00000 -0.00113 -0.00110 2.12779 A19 2.12940 0.00000 0.00000 -0.01041 -0.01148 2.11792 A20 2.15227 0.00000 0.00000 -0.00648 -0.00755 2.14473 A21 1.96708 0.00000 0.00000 -0.00411 -0.00525 1.96183 A22 2.17211 -0.00070 0.00000 -0.00534 -0.00624 2.16587 A23 2.13905 -0.00066 0.00000 -0.00429 -0.00481 2.13424 A24 1.67985 0.00851 0.00000 0.02380 0.02383 1.70368 A25 1.97016 0.00128 0.00000 0.00621 0.00600 1.97616 A26 1.80508 -0.00607 0.00000 -0.07943 -0.07954 1.72554 A27 2.10602 0.00568 0.00000 0.02146 0.02002 2.12604 A28 1.98991 0.00382 0.00000 -0.00526 -0.00322 1.98668 A29 2.30730 0.00000 0.00000 -0.02900 -0.02900 2.27830 D1 0.01243 -0.00035 0.00000 0.00128 0.00132 0.01375 D2 -3.13193 -0.00073 0.00000 0.00152 0.00152 -3.13041 D3 -3.13318 0.00010 0.00000 0.00084 0.00090 -3.13228 D4 0.00566 -0.00028 0.00000 0.00108 0.00109 0.00675 D5 0.00467 0.00032 0.00000 -0.01142 -0.01136 -0.00669 D6 3.14029 0.00036 0.00000 -0.01214 -0.01210 3.12819 D7 -3.13308 -0.00012 0.00000 -0.01099 -0.01094 3.13917 D8 0.00255 -0.00008 0.00000 -0.01171 -0.01169 -0.00914 D9 -0.01806 -0.00027 0.00000 0.02714 0.02707 0.00901 D10 -3.06173 -0.00152 0.00000 0.05951 0.05950 -3.00223 D11 3.12618 0.00009 0.00000 0.02692 0.02689 -3.13012 D12 0.08250 -0.00116 0.00000 0.05929 0.05932 0.14182 D13 0.00744 0.00090 0.00000 -0.04470 -0.04478 -0.03733 D14 -3.03393 0.00010 0.00000 -0.01269 -0.01277 -3.04669 D15 3.04944 0.00199 0.00000 -0.07725 -0.07727 2.97217 D16 0.00807 0.00120 0.00000 -0.04524 -0.04526 -0.03719 D17 -0.04002 0.00060 0.00000 -0.00230 -0.00210 -0.04211 D18 -2.88218 0.00059 0.00000 0.08765 0.08752 -2.79466 D19 -3.07910 -0.00060 0.00000 0.03114 0.03128 -3.04782 D20 0.36193 -0.00060 0.00000 0.12110 0.12089 0.48282 D21 0.00890 -0.00098 0.00000 0.03685 0.03688 0.04578 D22 -3.13797 -0.00061 0.00000 0.03009 0.03015 -3.10782 D23 3.05141 0.00018 0.00000 0.00471 0.00459 3.05600 D24 -0.09547 0.00054 0.00000 -0.00205 -0.00213 -0.09760 D25 -0.25478 0.00133 0.00000 -0.13029 -0.13021 -0.38500 D26 2.95707 0.00293 0.00000 -0.06586 -0.06582 2.89125 D27 1.03191 0.00454 0.00000 0.01681 0.01682 1.04873 D28 2.98969 0.00038 0.00000 -0.09773 -0.09773 2.89196 D29 -0.08164 0.00198 0.00000 -0.03330 -0.03334 -0.11498 D30 -2.00679 0.00359 0.00000 0.04937 0.04930 -1.95750 D31 -0.01534 0.00037 0.00000 -0.00853 -0.00849 -0.02383 D32 3.13249 0.00033 0.00000 -0.00779 -0.00773 3.12476 D33 3.13178 -0.00001 0.00000 -0.00146 -0.00148 3.13030 D34 -0.00358 -0.00006 0.00000 -0.00072 -0.00072 -0.00429 D35 -0.69689 0.00039 0.00000 -0.01495 -0.01534 -0.71223 D36 -2.88975 -0.00021 0.00000 0.00509 0.00481 -2.88495 D37 1.80393 -0.00016 0.00000 -0.00523 -0.00404 1.79988 D38 2.35064 0.00016 0.00000 0.01588 0.01470 2.36534 Item Value Threshold Converged? Maximum Force 0.008510 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.164441 0.001800 NO RMS Displacement 0.056808 0.001200 NO Predicted change in Energy= 1.397161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495714 -1.229629 -0.217123 2 6 0 -1.414220 -1.416006 0.575033 3 6 0 -0.499722 -0.321513 0.894322 4 6 0 -0.800915 0.994608 0.334297 5 6 0 -1.962792 1.118901 -0.541804 6 6 0 -2.777968 0.069129 -0.795138 7 1 0 0.930055 -1.565147 1.899561 8 1 0 -3.181400 -2.045263 -0.447165 9 1 0 -1.188006 -2.390958 1.005739 10 6 0 0.673480 -0.568976 1.561866 11 6 0 0.061335 2.042998 0.493769 12 1 0 -2.151535 2.101530 -0.975138 13 1 0 -3.652922 0.161754 -1.434797 14 1 0 0.804271 2.104693 1.281347 15 1 0 -0.018583 2.951775 -0.090208 16 1 0 1.223142 0.200754 2.090685 17 8 0 1.702345 1.196259 -0.454971 18 16 0 2.057543 -0.197042 -0.269436 19 8 0 1.865901 -1.323427 -1.121783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353468 0.000000 3 C 2.458448 1.461563 0.000000 4 C 2.850200 2.499031 1.461683 0.000000 5 C 2.430025 2.823829 2.505559 1.460466 0.000000 6 C 1.449325 2.437787 2.863089 2.457819 1.353038 7 H 4.040893 2.696710 2.145086 3.463907 4.640360 8 H 1.090112 2.136300 3.458656 3.939316 3.392035 9 H 2.134052 1.089593 2.183747 3.473144 3.913349 10 C 3.693921 2.459632 1.372318 2.474987 3.771510 11 C 4.213544 3.761459 2.462953 1.366758 2.454273 12 H 3.433608 3.914041 3.477715 2.182675 1.090395 13 H 2.181240 3.397135 3.949811 3.457931 2.137781 14 H 4.924735 4.220888 2.781485 2.169288 3.457210 15 H 4.861731 4.633342 3.451841 2.150059 2.709855 16 H 4.604548 3.444821 2.161552 2.794979 4.233576 17 O 4.854400 4.194974 2.995550 2.632473 3.666981 18 S 4.669167 3.775200 2.812371 3.155203 4.238984 19 O 4.455434 3.694177 3.265683 3.821696 4.578235 6 7 8 9 10 6 C 0.000000 7 H 4.866385 0.000000 8 H 2.180481 4.758330 0.000000 9 H 3.438483 2.442758 2.490794 0.000000 10 C 4.227900 1.082693 4.590831 2.663461 0.000000 11 C 3.690404 3.968581 5.302317 4.634969 2.887553 12 H 2.134355 5.586109 4.305261 5.003470 4.642058 13 H 1.087790 5.924847 2.463468 4.306781 5.313352 14 H 4.613864 3.723672 6.007949 4.925038 2.691524 15 H 4.052256 5.026100 5.924629 5.577943 3.950189 16 H 4.934996 1.800232 5.557452 3.702393 1.083634 17 O 4.632423 3.710204 5.861612 4.832797 2.870932 18 S 4.871281 2.801336 5.558240 4.119821 2.325432 19 O 4.859160 3.172184 5.143093 3.871992 3.032002 11 12 13 14 15 11 C 0.000000 12 H 2.656672 0.000000 13 H 4.588480 2.495632 0.000000 14 H 1.084453 3.718671 5.569471 0.000000 15 H 1.083186 2.460793 4.774993 1.809917 0.000000 16 H 2.700703 4.939702 6.017187 2.110797 3.723747 17 O 2.076050 3.992803 5.541583 2.155594 2.485253 18 S 3.095982 4.847451 5.839196 3.045259 3.775907 19 O 4.147202 5.281252 5.723736 4.319039 4.784640 16 17 18 19 16 H 0.000000 17 O 2.775072 0.000000 18 S 2.534686 1.449785 0.000000 19 O 3.613338 2.611553 1.425470 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 -2.525801 -1.154648 -0.239647 2 6 0 -1.446792 -1.400859 0.539453 3 6 0 -0.493753 -0.347875 0.884572 4 6 0 -0.753135 0.993655 0.365404 5 6 0 -1.915070 1.183048 -0.498886 6 6 0 -2.766949 0.169428 -0.777433 7 1 0 0.898542 -1.668365 1.843330 8 1 0 -3.240161 -1.939440 -0.488914 9 1 0 -1.251462 -2.395208 0.939865 10 6 0 0.674120 -0.654538 1.536712 11 6 0 0.145209 2.007073 0.549775 12 1 0 -2.072705 2.183873 -0.901950 13 1 0 -3.641866 0.310483 -1.408235 14 1 0 0.894282 2.020284 1.333837 15 1 0 0.092962 2.934884 -0.006757 16 1 0 1.252674 0.080181 2.084183 17 8 0 1.751009 1.133624 -0.434337 18 16 0 2.059606 -0.275779 -0.292113 19 8 0 1.824874 -1.369365 -1.175819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580602 0.8120505 0.6916121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2681855663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoPM6excercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 -0.018809 -0.003803 0.012515 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535047625368E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668757 0.000724527 -0.000552758 2 6 0.000838723 0.000414952 0.000541391 3 6 -0.003158615 0.001167120 -0.002423665 4 6 -0.002703651 -0.003842629 -0.000236208 5 6 0.000848862 0.000441824 0.000955687 6 6 -0.000261539 -0.001152919 0.000135362 7 1 -0.000006444 -0.000077809 0.000099398 8 1 0.000019761 0.000006633 -0.000028637 9 1 0.000043021 0.000000874 -0.000053987 10 6 0.002636570 0.000194273 0.000913121 11 6 0.003158880 0.001838047 -0.000598596 12 1 -0.000005863 -0.000006105 0.000018252 13 1 0.000030239 -0.000015874 -0.000011325 14 1 -0.000273663 0.000073392 0.000621176 15 1 -0.000562015 0.000481063 0.000185616 16 1 -0.000152783 0.000073691 0.000362813 17 8 -0.000261467 0.002965964 -0.000185299 18 16 0.000579455 -0.002946762 0.000364878 19 8 -0.000100713 -0.000340260 -0.000107219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842629 RMS 0.001228290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003309225 RMS 0.000707229 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01980 0.00334 0.00543 0.00810 0.01018 Eigenvalues --- 0.01283 0.01811 0.01896 0.02238 0.02294 Eigenvalues --- 0.02425 0.02485 0.02830 0.03027 0.03047 Eigenvalues --- 0.03419 0.05417 0.06897 0.08139 0.08422 Eigenvalues --- 0.09224 0.10365 0.10774 0.10935 0.11142 Eigenvalues --- 0.11250 0.12712 0.14708 0.14848 0.16442 Eigenvalues --- 0.17639 0.23130 0.25859 0.26230 0.26529 Eigenvalues --- 0.26792 0.27334 0.27477 0.27810 0.28018 Eigenvalues --- 0.33315 0.39633 0.40893 0.44547 0.45138 Eigenvalues --- 0.49677 0.59184 0.65073 0.70042 0.71303 Eigenvalues --- 0.82632 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D28 D18 1 -0.72408 0.31654 -0.31313 -0.25545 0.24160 R18 A29 D15 R19 D26 1 -0.16806 -0.11813 -0.11530 0.10426 -0.10213 RFO step: Lambda0=8.043541596D-05 Lambda=-2.03650112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01685409 RMS(Int)= 0.00019422 Iteration 2 RMS(Cart)= 0.00030356 RMS(Int)= 0.00003976 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55768 0.00058 0.00000 0.00082 0.00082 2.55850 R2 2.73883 -0.00072 0.00000 -0.00110 -0.00109 2.73774 R3 2.06001 -0.00001 0.00000 -0.00002 -0.00002 2.05999 R4 2.76195 -0.00066 0.00000 -0.00147 -0.00147 2.76048 R5 2.05903 -0.00001 0.00000 -0.00002 -0.00002 2.05901 R6 2.76218 -0.00206 0.00000 -0.00228 -0.00228 2.75990 R7 2.59330 0.00275 0.00000 0.00279 0.00279 2.59610 R8 2.75988 -0.00086 0.00000 -0.00125 -0.00125 2.75863 R9 2.58280 0.00322 0.00000 0.00276 0.00276 2.58556 R10 2.55687 0.00067 0.00000 0.00085 0.00085 2.55772 R11 2.06055 -0.00001 0.00000 -0.00004 -0.00004 2.06051 R12 2.05562 -0.00002 0.00000 0.00004 0.00004 2.05566 R13 2.04599 0.00010 0.00000 -0.00010 -0.00010 2.04590 R14 2.04777 0.00015 0.00000 0.00009 0.00009 2.04786 R15 2.04932 0.00016 0.00000 -0.00023 -0.00017 2.04915 R16 2.04692 0.00035 0.00000 0.00041 0.00041 2.04733 R17 3.92317 -0.00003 0.00000 0.05933 0.05934 3.98250 R18 4.07348 0.00035 0.00000 0.00489 0.00485 4.07833 R19 2.73970 0.00331 0.00000 0.00310 0.00310 2.74279 R20 2.69375 0.00035 0.00000 0.00035 0.00035 2.69410 A1 2.10881 -0.00020 0.00000 -0.00023 -0.00024 2.10857 A2 2.12127 0.00011 0.00000 -0.00021 -0.00020 2.12106 A3 2.05310 0.00009 0.00000 0.00044 0.00044 2.05354 A4 2.12317 -0.00019 0.00000 -0.00073 -0.00074 2.12243 A5 2.11819 0.00011 0.00000 0.00002 0.00002 2.11821 A6 2.04183 0.00008 0.00000 0.00071 0.00072 2.04254 A7 2.05065 0.00037 0.00000 0.00142 0.00139 2.05203 A8 2.10150 0.00069 0.00000 0.00073 0.00073 2.10223 A9 2.12339 -0.00105 0.00000 -0.00123 -0.00123 2.12217 A10 2.06054 0.00038 0.00000 0.00009 0.00006 2.06060 A11 2.11294 -0.00132 0.00000 0.00003 0.00003 2.11297 A12 2.10204 0.00093 0.00000 0.00063 0.00063 2.10267 A13 2.12420 -0.00017 0.00000 -0.00021 -0.00022 2.12398 A14 2.04070 0.00008 0.00000 0.00057 0.00057 2.04127 A15 2.11822 0.00009 0.00000 -0.00034 -0.00033 2.11789 A16 2.09816 -0.00018 0.00000 0.00013 0.00012 2.09828 A17 2.05722 0.00008 0.00000 0.00028 0.00028 2.05750 A18 2.12779 0.00010 0.00000 -0.00041 -0.00041 2.12738 A19 2.11792 0.00001 0.00000 0.00026 0.00026 2.11817 A20 2.14473 -0.00012 0.00000 -0.00138 -0.00138 2.14335 A21 1.96183 0.00000 0.00000 0.00137 0.00137 1.96320 A22 2.16587 -0.00026 0.00000 -0.00164 -0.00161 2.16427 A23 2.13424 0.00015 0.00000 -0.00190 -0.00200 2.13225 A24 1.70368 -0.00059 0.00000 0.00466 0.00461 1.70829 A25 1.97616 0.00006 0.00000 0.00272 0.00276 1.97893 A26 1.72554 0.00084 0.00000 0.02537 0.02535 1.75089 A27 2.12604 -0.00044 0.00000 -0.00857 -0.00862 2.11742 A28 1.98668 -0.00025 0.00000 0.00675 0.00685 1.99354 A29 2.27830 0.00022 0.00000 -0.00052 -0.00052 2.27778 D1 0.01375 0.00002 0.00000 0.00056 0.00056 0.01430 D2 -3.13041 0.00000 0.00000 0.00064 0.00064 -3.12977 D3 -3.13228 0.00001 0.00000 0.00022 0.00021 -3.13207 D4 0.00675 -0.00002 0.00000 0.00030 0.00030 0.00705 D5 -0.00669 0.00003 0.00000 0.00443 0.00442 -0.00227 D6 3.12819 -0.00002 0.00000 0.00381 0.00381 3.13199 D7 3.13917 0.00005 0.00000 0.00476 0.00475 -3.13926 D8 -0.00914 0.00000 0.00000 0.00414 0.00414 -0.00500 D9 0.00901 -0.00009 0.00000 -0.01047 -0.01047 -0.00146 D10 -3.00223 -0.00009 0.00000 -0.01820 -0.01820 -3.02043 D11 -3.13012 -0.00007 0.00000 -0.01055 -0.01055 -3.14067 D12 0.14182 -0.00007 0.00000 -0.01828 -0.01828 0.12354 D13 -0.03733 0.00009 0.00000 0.01525 0.01525 -0.02208 D14 -3.04669 0.00006 0.00000 0.00883 0.00884 -3.03785 D15 2.97217 0.00023 0.00000 0.02324 0.02324 2.99540 D16 -0.03719 0.00020 0.00000 0.01683 0.01683 -0.02037 D17 -0.04211 -0.00001 0.00000 -0.00222 -0.00222 -0.04433 D18 -2.79466 0.00037 0.00000 -0.00331 -0.00331 -2.79797 D19 -3.04782 -0.00012 0.00000 -0.01048 -0.01048 -3.05830 D20 0.48282 0.00026 0.00000 -0.01157 -0.01157 0.47125 D21 0.04578 -0.00005 0.00000 -0.01103 -0.01102 0.03476 D22 -3.10782 0.00001 0.00000 -0.00946 -0.00946 -3.11728 D23 3.05600 -0.00020 0.00000 -0.00470 -0.00470 3.05130 D24 -0.09760 -0.00013 0.00000 -0.00314 -0.00314 -0.10074 D25 -0.38500 -0.00023 0.00000 0.00735 0.00733 -0.37767 D26 2.89125 0.00025 0.00000 0.01503 0.01502 2.90627 D27 1.04873 -0.00042 0.00000 -0.01866 -0.01864 1.03009 D28 2.89196 -0.00021 0.00000 0.00083 0.00081 2.89277 D29 -0.11498 0.00026 0.00000 0.00850 0.00850 -0.10648 D30 -1.95750 -0.00041 0.00000 -0.02519 -0.02516 -1.98266 D31 -0.02383 0.00000 0.00000 0.00106 0.00106 -0.02277 D32 3.12476 0.00005 0.00000 0.00170 0.00170 3.12645 D33 3.13030 -0.00007 0.00000 -0.00058 -0.00058 3.12972 D34 -0.00429 -0.00002 0.00000 0.00006 0.00006 -0.00424 D35 -0.71223 0.00045 0.00000 0.03102 0.03115 -0.68108 D36 -2.88495 0.00024 0.00000 0.02486 0.02472 -2.86023 D37 1.79988 -0.00009 0.00000 -0.03247 -0.03230 1.76758 D38 2.36534 -0.00012 0.00000 -0.03201 -0.03218 2.33316 Item Value Threshold Converged? Maximum Force 0.003309 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.072516 0.001800 NO RMS Displacement 0.016769 0.001200 NO Predicted change in Energy=-6.225456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491307 -1.231025 -0.224093 2 6 0 -1.405355 -1.416846 0.562818 3 6 0 -0.498351 -0.318779 0.887605 4 6 0 -0.802175 0.996431 0.330017 5 6 0 -1.971399 1.122255 -0.534916 6 6 0 -2.783802 0.070171 -0.789959 7 1 0 0.927096 -1.552821 1.913677 8 1 0 -3.172168 -2.049438 -0.458503 9 1 0 -1.170822 -2.393910 0.984163 10 6 0 0.670503 -0.559384 1.568199 11 6 0 0.060814 2.046452 0.487294 12 1 0 -2.168050 2.106884 -0.960066 13 1 0 -3.663629 0.163661 -1.422807 14 1 0 0.810280 2.103604 1.268878 15 1 0 -0.031813 2.960262 -0.087278 16 1 0 1.212355 0.216040 2.096856 17 8 0 1.740719 1.182024 -0.446531 18 16 0 2.065838 -0.220903 -0.265637 19 8 0 1.845564 -1.340240 -1.120660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353902 0.000000 3 C 2.457629 1.460785 0.000000 4 C 2.849871 2.498385 1.460476 0.000000 5 C 2.429988 2.823554 2.504000 1.459803 0.000000 6 C 1.448747 2.437487 2.861607 2.457468 1.353487 7 H 4.044638 2.698821 2.146528 3.463675 4.642512 8 H 1.090101 2.136562 3.457815 3.939029 3.392245 9 H 2.134447 1.089583 2.183508 3.472495 3.913048 10 C 3.696005 2.460735 1.373797 2.474356 3.772353 11 C 4.214409 3.761620 2.463175 1.368221 2.455390 12 H 3.433335 3.913765 3.476439 2.182438 1.090375 13 H 2.180918 3.397133 3.948385 3.457429 2.137966 14 H 4.924347 4.219138 2.779537 2.169633 3.457522 15 H 4.861554 4.633391 3.452559 2.150401 2.709362 16 H 4.604119 3.445576 2.162136 2.790889 4.228917 17 O 4.876713 4.203652 3.007617 2.665292 3.713651 18 S 4.667938 3.763748 2.813292 3.172099 4.263317 19 O 4.429923 3.661754 3.251222 3.817725 4.579977 6 7 8 9 10 6 C 0.000000 7 H 4.869755 0.000000 8 H 2.180238 4.762125 0.000000 9 H 3.438155 2.443909 2.491050 0.000000 10 C 4.229595 1.082641 4.592810 2.664031 0.000000 11 C 3.691734 3.967339 5.303114 4.634719 2.886253 12 H 2.134546 5.588539 4.305210 5.003163 4.643113 13 H 1.087811 5.929013 2.463579 4.306827 5.315413 14 H 4.614227 3.714681 6.007620 4.922750 2.683401 15 H 4.052138 5.029040 5.924249 5.577856 3.952437 16 H 4.931962 1.801054 5.557544 3.705328 1.083681 17 O 4.671771 3.702964 5.880387 4.828174 2.870018 18 S 4.886579 2.796452 5.551347 4.093889 2.329053 19 O 4.850738 3.177416 5.110681 3.826106 3.036523 11 12 13 14 15 11 C 0.000000 12 H 2.658259 0.000000 13 H 4.589648 2.495396 0.000000 14 H 1.084362 3.720034 5.569957 0.000000 15 H 1.083403 2.460391 4.774380 1.811668 0.000000 16 H 2.695764 4.934288 6.013817 2.100026 3.721444 17 O 2.107450 4.049390 5.585442 2.158160 2.536348 18 S 3.118962 4.881254 5.857793 3.055241 3.814677 19 O 4.152171 5.293161 5.718761 4.317611 4.804866 16 17 18 19 16 H 0.000000 17 O 2.771482 0.000000 18 S 2.549652 1.451423 0.000000 19 O 3.629789 2.612902 1.425658 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 -2.517225 -1.168564 -0.229363 2 6 0 -1.430804 -1.399124 0.544963 3 6 0 -0.490957 -0.332938 0.882350 4 6 0 -0.762223 1.000361 0.351578 5 6 0 -1.934164 1.174725 -0.501167 6 6 0 -2.777622 0.150568 -0.768764 7 1 0 0.907372 -1.625022 1.873701 8 1 0 -3.222502 -1.963224 -0.473126 9 1 0 -1.220407 -2.390004 0.946313 10 6 0 0.675971 -0.618577 1.548688 11 6 0 0.130981 2.022869 0.520970 12 1 0 -2.106513 2.172183 -0.906497 13 1 0 -3.659387 0.280249 -1.392467 14 1 0 0.887809 2.044604 1.297230 15 1 0 0.059471 2.949436 -0.035915 16 1 0 1.243386 0.131507 2.086999 17 8 0 1.778749 1.129590 -0.442492 18 16 0 2.065918 -0.284958 -0.290125 19 8 0 1.807793 -1.381631 -1.163728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6564746 0.8100977 0.6888137 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0115735413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoPM6excercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006171 -0.000632 -0.001215 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540418002458E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013421 -0.000023935 0.000035388 2 6 -0.000013445 -0.000006946 0.000014665 3 6 0.000008999 -0.000070478 0.000056090 4 6 0.000357469 0.000210301 -0.000300132 5 6 -0.000078553 -0.000011020 -0.000057211 6 6 0.000015368 0.000044735 -0.000016519 7 1 -0.000025057 -0.000012603 0.000076183 8 1 0.000003850 -0.000005397 -0.000013096 9 1 0.000023941 -0.000013660 -0.000031711 10 6 -0.000079539 -0.000173851 0.000166637 11 6 -0.000562062 0.000149347 0.000353092 12 1 -0.000007143 0.000007709 0.000007484 13 1 -0.000010728 0.000001693 0.000005143 14 1 0.000133822 -0.000027363 -0.000024565 15 1 0.000122427 -0.000063066 0.000010945 16 1 0.000105424 0.000016414 -0.000148042 17 8 -0.000026450 -0.000268693 -0.000263796 18 16 0.000039648 0.000276059 0.000153209 19 8 0.000005450 -0.000029244 -0.000023764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562062 RMS 0.000141281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000305840 RMS 0.000084519 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02191 0.00400 0.00661 0.00808 0.01022 Eigenvalues --- 0.01277 0.01808 0.01898 0.02241 0.02295 Eigenvalues --- 0.02420 0.02584 0.02831 0.03044 0.03121 Eigenvalues --- 0.03423 0.05451 0.06898 0.08138 0.08428 Eigenvalues --- 0.09228 0.10366 0.10775 0.10935 0.11143 Eigenvalues --- 0.11250 0.12718 0.14708 0.14851 0.16447 Eigenvalues --- 0.17644 0.23142 0.25874 0.26231 0.26529 Eigenvalues --- 0.26795 0.27340 0.27478 0.27817 0.28018 Eigenvalues --- 0.33390 0.39643 0.40923 0.44573 0.45243 Eigenvalues --- 0.49687 0.59197 0.65074 0.70050 0.71303 Eigenvalues --- 0.82642 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D28 D18 1 -0.72514 0.31591 -0.30816 -0.24458 0.24007 R18 D15 A29 R19 D26 1 -0.15823 -0.12644 -0.11332 0.10371 -0.10138 RFO step: Lambda0=2.909409895D-06 Lambda=-1.07519074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471108 RMS(Int)= 0.00003722 Iteration 2 RMS(Cart)= 0.00008197 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55850 0.00000 0.00000 0.00022 0.00022 2.55872 R2 2.73774 0.00002 0.00000 -0.00022 -0.00022 2.73751 R3 2.05999 0.00000 0.00000 0.00002 0.00002 2.06002 R4 2.76048 0.00003 0.00000 -0.00037 -0.00037 2.76012 R5 2.05901 0.00001 0.00000 0.00003 0.00003 2.05904 R6 2.75990 0.00031 0.00000 -0.00039 -0.00039 2.75951 R7 2.59610 0.00008 0.00000 0.00091 0.00091 2.59701 R8 2.75863 0.00010 0.00000 -0.00032 -0.00032 2.75831 R9 2.58556 -0.00013 0.00000 0.00051 0.00051 2.58607 R10 2.55772 -0.00003 0.00000 0.00018 0.00018 2.55790 R11 2.06051 0.00001 0.00000 -0.00001 -0.00001 2.06050 R12 2.05566 0.00001 0.00000 0.00000 0.00000 2.05567 R13 2.04590 0.00003 0.00000 0.00015 0.00015 2.04604 R14 2.04786 -0.00001 0.00000 0.00004 0.00004 2.04790 R15 2.04915 0.00006 0.00000 0.00029 0.00030 2.04944 R16 2.04733 -0.00007 0.00000 -0.00016 -0.00016 2.04718 R17 3.98250 0.00008 0.00000 -0.01086 -0.01087 3.97164 R18 4.07833 0.00001 0.00000 0.00427 0.00426 4.08260 R19 2.74279 -0.00021 0.00000 0.00082 0.00082 2.74361 R20 2.69410 0.00004 0.00000 0.00049 0.00049 2.69459 A1 2.10857 0.00001 0.00000 0.00005 0.00005 2.10862 A2 2.12106 -0.00001 0.00000 -0.00011 -0.00011 2.12095 A3 2.05354 -0.00001 0.00000 0.00006 0.00006 2.05360 A4 2.12243 0.00004 0.00000 -0.00012 -0.00012 2.12230 A5 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A6 2.04254 -0.00002 0.00000 0.00017 0.00017 2.04271 A7 2.05203 -0.00004 0.00000 0.00004 0.00004 2.05208 A8 2.10223 -0.00018 0.00000 0.00001 0.00001 2.10225 A9 2.12217 0.00023 0.00000 -0.00013 -0.00013 2.12204 A10 2.06060 -0.00008 0.00000 0.00028 0.00028 2.06088 A11 2.11297 0.00027 0.00000 -0.00062 -0.00062 2.11235 A12 2.10267 -0.00018 0.00000 0.00051 0.00051 2.10317 A13 2.12398 0.00004 0.00000 -0.00020 -0.00020 2.12378 A14 2.04127 -0.00002 0.00000 0.00015 0.00015 2.04142 A15 2.11789 -0.00002 0.00000 0.00005 0.00005 2.11793 A16 2.09828 0.00002 0.00000 -0.00003 -0.00003 2.09825 A17 2.05750 -0.00001 0.00000 0.00009 0.00009 2.05759 A18 2.12738 -0.00001 0.00000 -0.00006 -0.00006 2.12732 A19 2.11817 0.00000 0.00000 -0.00049 -0.00049 2.11768 A20 2.14335 0.00004 0.00000 -0.00018 -0.00018 2.14317 A21 1.96320 -0.00001 0.00000 -0.00027 -0.00027 1.96293 A22 2.16427 0.00007 0.00000 -0.00008 -0.00008 2.16419 A23 2.13225 -0.00004 0.00000 0.00043 0.00043 2.13268 A24 1.70829 -0.00002 0.00000 -0.00423 -0.00423 1.70406 A25 1.97893 -0.00001 0.00000 -0.00027 -0.00027 1.97866 A26 1.75089 -0.00007 0.00000 -0.00283 -0.00284 1.74806 A27 2.11742 0.00003 0.00000 0.00126 0.00126 2.11868 A28 1.99354 -0.00006 0.00000 -0.00739 -0.00737 1.98617 A29 2.27778 0.00001 0.00000 -0.00100 -0.00100 2.27679 D1 0.01430 -0.00001 0.00000 0.00048 0.00048 0.01479 D2 -3.12977 0.00002 0.00000 0.00125 0.00125 -3.12852 D3 -3.13207 -0.00002 0.00000 -0.00009 -0.00009 -3.13216 D4 0.00705 0.00001 0.00000 0.00068 0.00068 0.00773 D5 -0.00227 0.00000 0.00000 0.00086 0.00086 -0.00141 D6 3.13199 0.00001 0.00000 0.00076 0.00076 3.13275 D7 -3.13926 0.00000 0.00000 0.00141 0.00141 -3.13785 D8 -0.00500 0.00002 0.00000 0.00131 0.00131 -0.00369 D9 -0.00146 0.00001 0.00000 -0.00189 -0.00189 -0.00334 D10 -3.02043 -0.00001 0.00000 -0.00119 -0.00119 -3.02163 D11 -3.14067 -0.00001 0.00000 -0.00263 -0.00263 3.13989 D12 0.12354 -0.00004 0.00000 -0.00193 -0.00193 0.12160 D13 -0.02208 0.00000 0.00000 0.00197 0.00197 -0.02011 D14 -3.03785 -0.00006 0.00000 0.00043 0.00043 -3.03742 D15 2.99540 0.00000 0.00000 0.00128 0.00128 2.99669 D16 -0.02037 -0.00006 0.00000 -0.00026 -0.00026 -0.02063 D17 -0.04433 -0.00006 0.00000 -0.00240 -0.00240 -0.04673 D18 -2.79797 -0.00015 0.00000 0.00068 0.00068 -2.79729 D19 -3.05830 -0.00007 0.00000 -0.00169 -0.00169 -3.05999 D20 0.47125 -0.00016 0.00000 0.00139 0.00139 0.47264 D21 0.03476 -0.00001 0.00000 -0.00074 -0.00074 0.03402 D22 -3.11728 -0.00003 0.00000 -0.00104 -0.00104 -3.11832 D23 3.05130 0.00008 0.00000 0.00070 0.00071 3.05201 D24 -0.10074 0.00006 0.00000 0.00041 0.00041 -0.10032 D25 -0.37767 0.00014 0.00000 -0.00036 -0.00036 -0.37803 D26 2.90627 -0.00004 0.00000 -0.00105 -0.00105 2.90521 D27 1.03009 0.00008 0.00000 0.00526 0.00526 1.03535 D28 2.89277 0.00007 0.00000 -0.00192 -0.00192 2.89085 D29 -0.10648 -0.00011 0.00000 -0.00261 -0.00261 -0.10910 D30 -1.98266 0.00001 0.00000 0.00370 0.00370 -1.97896 D31 -0.02277 0.00002 0.00000 -0.00069 -0.00069 -0.02347 D32 3.12645 0.00000 0.00000 -0.00059 -0.00059 3.12586 D33 3.12972 0.00003 0.00000 -0.00039 -0.00039 3.12933 D34 -0.00424 0.00002 0.00000 -0.00029 -0.00029 -0.00452 D35 -0.68108 -0.00024 0.00000 -0.01899 -0.01898 -0.70006 D36 -2.86023 -0.00017 0.00000 -0.01727 -0.01728 -2.87751 D37 1.76758 0.00002 0.00000 0.01528 0.01532 1.78291 D38 2.33316 0.00000 0.00000 0.01237 0.01233 2.34549 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.022335 0.001800 NO RMS Displacement 0.004695 0.001200 NO Predicted change in Energy=-3.927813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491331 -1.230342 -0.224829 2 6 0 -1.404412 -1.416767 0.560806 3 6 0 -0.497989 -0.318698 0.886328 4 6 0 -0.801868 0.996458 0.329184 5 6 0 -1.971971 1.123214 -0.534135 6 6 0 -2.784875 0.071306 -0.788807 7 1 0 0.927053 -1.552833 1.913279 8 1 0 -3.171812 -2.048901 -0.459891 9 1 0 -1.168516 -2.394543 0.979770 10 6 0 0.671446 -0.559383 1.566862 11 6 0 0.061711 2.046222 0.487274 12 1 0 -2.169159 2.108205 -0.958185 13 1 0 -3.665780 0.165471 -1.420055 14 1 0 0.810908 2.102680 1.269386 15 1 0 -0.029450 2.960137 -0.087210 16 1 0 1.212545 0.215898 2.096539 17 8 0 1.728900 1.180710 -0.455335 18 16 0 2.064938 -0.218484 -0.262394 19 8 0 1.853962 -1.345908 -1.109532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354019 0.000000 3 C 2.457473 1.460590 0.000000 4 C 2.849535 2.498072 1.460269 0.000000 5 C 2.429945 2.823566 2.503886 1.459632 0.000000 6 C 1.448630 2.437518 2.861473 2.457259 1.353580 7 H 4.044855 2.698783 2.146733 3.463728 4.642780 8 H 1.090114 2.136613 3.457635 3.938716 3.392262 9 H 2.134539 1.089598 2.183454 3.472259 3.913063 10 C 3.696417 2.460984 1.374276 2.474499 3.772662 11 C 4.214378 3.761279 2.462794 1.368491 2.455827 12 H 3.433294 3.913771 3.476334 2.182381 1.090372 13 H 2.180870 3.397216 3.948256 3.457220 2.138017 14 H 4.924073 4.218558 2.779031 2.169966 3.457811 15 H 4.862089 4.633329 3.452255 2.150825 2.710612 16 H 4.604243 3.445655 2.162482 2.791179 4.229044 17 O 4.865866 4.194887 3.001219 2.655976 3.702156 18 S 4.667424 3.761639 2.810374 3.169326 4.262702 19 O 4.435946 3.662247 3.251198 3.822304 4.589707 6 7 8 9 10 6 C 0.000000 7 H 4.870063 0.000000 8 H 2.180180 4.762218 0.000000 9 H 3.438153 2.443630 2.491041 0.000000 10 C 4.230024 1.082720 4.593149 2.664198 0.000000 11 C 3.692117 3.966800 5.303096 4.634264 2.885561 12 H 2.134655 5.588832 4.305246 5.003169 4.643375 13 H 1.087812 5.929402 2.463608 4.306873 5.315884 14 H 4.614357 3.713605 6.007335 4.922094 2.682260 15 H 4.053387 5.028295 5.924845 5.577501 3.951485 16 H 4.932088 1.800971 5.557628 3.705540 1.083700 17 O 4.660058 3.704800 5.869189 4.820475 2.869741 18 S 4.886898 2.794426 5.550944 4.090651 2.324696 19 O 4.861086 3.168495 5.116115 3.821020 3.029860 11 12 13 14 15 11 C 0.000000 12 H 2.658943 0.000000 13 H 4.590133 2.495479 0.000000 14 H 1.084519 3.720605 5.570153 0.000000 15 H 1.083320 2.462263 4.775932 1.811571 0.000000 16 H 2.695225 4.934379 6.013903 2.098914 3.720506 17 O 2.101699 4.038313 5.573506 2.160417 2.528571 18 S 3.115094 4.881105 5.859073 3.050696 3.810614 19 O 4.155537 5.304649 5.731339 4.317403 4.809823 16 17 18 19 16 H 0.000000 17 O 2.776607 0.000000 18 S 2.545550 1.451858 0.000000 19 O 3.623471 2.612931 1.425916 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 -2.515049 -1.171725 -0.231435 2 6 0 -1.426810 -1.402621 0.540440 3 6 0 -0.489160 -0.335518 0.880189 4 6 0 -0.763099 0.998346 0.352789 5 6 0 -1.936713 1.173380 -0.497223 6 6 0 -2.779069 0.148511 -0.766036 7 1 0 0.911607 -1.627347 1.868873 8 1 0 -3.218742 -1.967232 -0.477062 9 1 0 -1.213137 -2.394664 0.937199 10 6 0 0.679253 -0.620624 1.545141 11 6 0 0.129043 2.021746 0.524545 12 1 0 -2.111546 2.171730 -0.899267 13 1 0 -3.662493 0.278636 -1.387297 14 1 0 0.886034 2.042477 1.300894 15 1 0 0.057061 2.949404 -0.030299 16 1 0 1.244967 0.129174 2.085675 17 8 0 1.764925 1.132725 -0.450479 18 16 0 2.065733 -0.278442 -0.289198 19 8 0 1.818094 -1.382234 -1.157273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6581017 0.8109723 0.6888605 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0829389882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoPM6excercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000468 -0.000101 -0.001017 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540816997005E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037424 0.000030995 -0.000030059 2 6 0.000044395 0.000031598 0.000036491 3 6 -0.000190529 0.000053323 -0.000086471 4 6 -0.000078352 -0.000153987 -0.000029904 5 6 0.000035657 0.000026291 0.000021768 6 6 -0.000009182 -0.000052677 0.000003615 7 1 -0.000007647 -0.000011030 0.000030065 8 1 0.000000117 -0.000000613 -0.000001869 9 1 0.000003601 -0.000003369 -0.000004990 10 6 0.000190801 -0.000035256 0.000034531 11 6 0.000086882 0.000061930 -0.000024104 12 1 -0.000000244 0.000000940 -0.000000160 13 1 -0.000001608 -0.000000363 -0.000000515 14 1 0.000021624 -0.000013880 -0.000010551 15 1 0.000015857 -0.000003887 -0.000000960 16 1 0.000003812 0.000015950 0.000008547 17 8 -0.000046177 0.000204854 0.000046626 18 16 -0.000049934 -0.000116816 0.000042190 19 8 0.000018351 -0.000034003 -0.000034250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204854 RMS 0.000060759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000200631 RMS 0.000037269 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02261 0.00477 0.00713 0.00809 0.01027 Eigenvalues --- 0.01283 0.01802 0.01898 0.02243 0.02296 Eigenvalues --- 0.02456 0.02569 0.02833 0.03044 0.03131 Eigenvalues --- 0.03404 0.05464 0.06904 0.08132 0.08427 Eigenvalues --- 0.09228 0.10365 0.10775 0.10935 0.11143 Eigenvalues --- 0.11250 0.12714 0.14708 0.14850 0.16446 Eigenvalues --- 0.17642 0.23145 0.25872 0.26231 0.26527 Eigenvalues --- 0.26796 0.27338 0.27478 0.27819 0.28018 Eigenvalues --- 0.33322 0.39646 0.40938 0.44580 0.45267 Eigenvalues --- 0.49691 0.59201 0.65074 0.70045 0.71303 Eigenvalues --- 0.82611 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D28 D18 1 -0.72848 0.30782 -0.29891 -0.24687 0.23328 R18 D35 A29 D15 R19 1 -0.14381 -0.11468 -0.11427 -0.10936 0.10564 RFO step: Lambda0=5.677474449D-07 Lambda=-7.64366114D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120515 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00004 0.00000 0.00000 0.00000 2.55872 R2 2.73751 -0.00003 0.00000 0.00002 0.00002 2.73754 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 -0.00004 0.00000 0.00001 0.00001 2.76013 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75951 -0.00005 0.00000 0.00015 0.00015 2.75966 R7 2.59701 0.00020 0.00000 -0.00004 -0.00004 2.59697 R8 2.75831 -0.00003 0.00000 0.00005 0.00005 2.75836 R9 2.58607 0.00011 0.00000 -0.00012 -0.00012 2.58596 R10 2.55790 0.00003 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04604 0.00002 0.00000 -0.00003 -0.00003 2.04601 R14 2.04790 0.00002 0.00000 0.00004 0.00004 2.04793 R15 2.04944 0.00001 0.00000 0.00004 0.00004 2.04948 R16 2.04718 0.00000 0.00000 -0.00008 -0.00008 2.04709 R17 3.97164 -0.00008 0.00000 0.00295 0.00295 3.97458 R18 4.08260 -0.00003 0.00000 -0.00111 -0.00111 4.08149 R19 2.74361 0.00014 0.00000 -0.00012 -0.00012 2.74350 R20 2.69459 0.00004 0.00000 -0.00011 -0.00011 2.69449 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12097 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12230 0.00000 0.00000 0.00003 0.00003 2.12233 A5 2.11817 0.00000 0.00000 -0.00003 -0.00003 2.11814 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05208 0.00000 0.00000 -0.00003 -0.00003 2.05204 A8 2.10225 0.00002 0.00000 -0.00003 -0.00003 2.10221 A9 2.12204 -0.00002 0.00000 0.00009 0.00009 2.12213 A10 2.06088 0.00003 0.00000 -0.00002 -0.00002 2.06086 A11 2.11235 -0.00007 0.00000 0.00009 0.00009 2.11245 A12 2.10317 0.00005 0.00000 0.00003 0.00003 2.10320 A13 2.12378 -0.00001 0.00000 0.00000 0.00000 2.12378 A14 2.04142 0.00001 0.00000 -0.00002 -0.00002 2.04140 A15 2.11793 0.00001 0.00000 0.00002 0.00002 2.11795 A16 2.09825 -0.00001 0.00000 0.00002 0.00002 2.09827 A17 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11768 0.00000 0.00000 0.00020 0.00020 2.11788 A20 2.14317 -0.00001 0.00000 0.00006 0.00006 2.14323 A21 1.96293 0.00000 0.00000 0.00009 0.00009 1.96301 A22 2.16419 -0.00002 0.00000 -0.00006 -0.00006 2.16413 A23 2.13268 0.00005 0.00000 0.00029 0.00029 2.13297 A24 1.70406 -0.00004 0.00000 0.00029 0.00029 1.70435 A25 1.97866 -0.00002 0.00000 -0.00007 -0.00007 1.97859 A26 1.74806 0.00001 0.00000 0.00020 0.00020 1.74825 A27 2.11868 -0.00007 0.00000 -0.00067 -0.00067 2.11801 A28 1.98617 -0.00003 0.00000 0.00097 0.00097 1.98714 A29 2.27679 0.00001 0.00000 0.00043 0.00043 2.27722 D1 0.01479 0.00000 0.00000 -0.00004 -0.00004 0.01475 D2 -3.12852 0.00001 0.00000 0.00020 0.00020 -3.12832 D3 -3.13216 0.00000 0.00000 -0.00013 -0.00013 -3.13229 D4 0.00773 0.00000 0.00000 0.00010 0.00010 0.00783 D5 -0.00141 0.00000 0.00000 -0.00007 -0.00007 -0.00148 D6 3.13275 0.00000 0.00000 -0.00002 -0.00002 3.13273 D7 -3.13785 0.00000 0.00000 0.00002 0.00002 -3.13783 D8 -0.00369 0.00000 0.00000 0.00007 0.00007 -0.00362 D9 -0.00334 0.00000 0.00000 0.00017 0.00017 -0.00317 D10 -3.02163 0.00001 0.00000 -0.00006 -0.00006 -3.02168 D11 3.13989 0.00000 0.00000 -0.00006 -0.00006 3.13983 D12 0.12160 0.00000 0.00000 -0.00029 -0.00029 0.12132 D13 -0.02011 0.00000 0.00000 -0.00020 -0.00020 -0.02031 D14 -3.03742 -0.00001 0.00000 -0.00117 -0.00117 -3.03860 D15 2.99669 -0.00001 0.00000 0.00003 0.00003 2.99671 D16 -0.02063 -0.00002 0.00000 -0.00095 -0.00095 -0.02158 D17 -0.04673 -0.00003 0.00000 -0.00049 -0.00049 -0.04722 D18 -2.79729 0.00000 0.00000 -0.00160 -0.00160 -2.79890 D19 -3.05999 -0.00002 0.00000 -0.00072 -0.00072 -3.06071 D20 0.47264 0.00000 0.00000 -0.00183 -0.00183 0.47080 D21 0.03402 0.00000 0.00000 0.00010 0.00010 0.03412 D22 -3.11832 0.00000 0.00000 0.00008 0.00008 -3.11823 D23 3.05201 0.00000 0.00000 0.00107 0.00107 3.05308 D24 -0.10032 0.00000 0.00000 0.00106 0.00106 -0.09927 D25 -0.37803 0.00000 0.00000 0.00235 0.00235 -0.37568 D26 2.90521 0.00000 0.00000 0.00081 0.00081 2.90602 D27 1.03535 0.00000 0.00000 0.00027 0.00027 1.03562 D28 2.89085 0.00000 0.00000 0.00136 0.00136 2.89220 D29 -0.10910 -0.00001 0.00000 -0.00019 -0.00019 -0.10928 D30 -1.97896 -0.00001 0.00000 -0.00073 -0.00073 -1.97969 D31 -0.02347 0.00000 0.00000 0.00004 0.00004 -0.02343 D32 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D33 3.12933 0.00000 0.00000 0.00005 0.00005 3.12939 D34 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D35 -0.70006 0.00008 0.00000 0.00347 0.00347 -0.69660 D36 -2.87751 0.00005 0.00000 0.00301 0.00301 -2.87449 D37 1.78291 0.00002 0.00000 -0.00155 -0.00155 1.78136 D38 2.34549 0.00003 0.00000 -0.00109 -0.00110 2.34439 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006295 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-9.830138D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491487 -1.230483 -0.224507 2 6 0 -1.404758 -1.416783 0.561418 3 6 0 -0.498118 -0.318788 0.886617 4 6 0 -0.801737 0.996291 0.328942 5 6 0 -1.971651 1.122871 -0.534706 6 6 0 -2.784658 0.070989 -0.789121 7 1 0 0.926269 -1.552676 1.914959 8 1 0 -3.172048 -2.049017 -0.459419 9 1 0 -1.169062 -2.394475 0.980697 10 6 0 0.671067 -0.559490 1.567538 11 6 0 0.061273 2.046329 0.487789 12 1 0 -2.168581 2.107730 -0.959187 13 1 0 -3.665419 0.165029 -1.420598 14 1 0 0.810992 2.102162 1.269474 15 1 0 -0.029761 2.960483 -0.086252 16 1 0 1.213084 0.216145 2.095794 17 8 0 1.731179 1.181306 -0.453936 18 16 0 2.064677 -0.218785 -0.263580 19 8 0 1.853035 -1.344398 -1.112863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354019 0.000000 3 C 2.457500 1.460597 0.000000 4 C 2.849576 2.498120 1.460349 0.000000 5 C 2.429965 2.823597 2.503965 1.459660 0.000000 6 C 1.448643 2.437528 2.861519 2.457279 1.353575 7 H 4.045019 2.698930 2.146822 3.463913 4.642989 8 H 1.090112 2.136620 3.457660 3.938755 3.392270 9 H 2.134526 1.089601 2.183459 3.472320 3.913096 10 C 3.696404 2.460950 1.374257 2.474616 3.772761 11 C 4.214434 3.761358 2.462877 1.368429 2.455820 12 H 3.433320 3.913803 3.476411 2.182392 1.090373 13 H 2.180872 3.397221 3.948306 3.457248 2.138017 14 H 4.923909 4.218277 2.778731 2.169896 3.457915 15 H 4.862448 4.633632 3.452456 2.150903 2.710879 16 H 4.604387 3.445846 2.162515 2.791039 4.228973 17 O 4.868293 4.197036 3.002854 2.657592 3.704172 18 S 4.667300 3.762021 2.810849 3.169199 4.262100 19 O 4.435880 3.663560 3.252340 3.821707 4.588018 6 7 8 9 10 6 C 0.000000 7 H 4.870248 0.000000 8 H 2.180183 4.762376 0.000000 9 H 3.438156 2.443744 2.491030 0.000000 10 C 4.230056 1.082704 4.593123 2.664137 0.000000 11 C 3.692125 3.967099 5.303153 4.634375 2.885827 12 H 2.134663 5.589041 4.305259 5.003203 4.643490 13 H 1.087818 5.929591 2.463591 4.306864 5.315919 14 H 4.614345 3.713190 6.007160 4.921763 2.681942 15 H 4.053721 5.028662 5.925227 5.577810 3.951758 16 H 4.932113 1.801026 5.557828 3.705860 1.083719 17 O 4.662396 3.705969 5.871683 4.822425 2.870639 18 S 4.886329 2.796654 5.550801 4.091323 2.326204 19 O 4.859663 3.173323 5.116145 3.823444 3.032768 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590149 2.495498 0.000000 14 H 1.084541 3.720862 5.570209 0.000000 15 H 1.083276 2.462469 4.776301 1.811512 0.000000 16 H 2.694795 4.934233 6.013935 2.097985 3.719862 17 O 2.103259 4.040009 5.575888 2.159830 2.530133 18 S 3.115915 4.880268 5.858328 3.051030 3.811281 19 O 4.155662 5.302283 5.729434 4.317426 4.809455 16 17 18 19 16 H 0.000000 17 O 2.775082 0.000000 18 S 2.545785 1.451796 0.000000 19 O 3.624956 2.613085 1.425860 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 -2.515708 -1.170833 -0.231118 2 6 0 -1.427996 -1.401803 0.541477 3 6 0 -0.489732 -0.335080 0.880748 4 6 0 -0.762627 0.998625 0.352184 5 6 0 -1.935718 1.173692 -0.498590 6 6 0 -2.778578 0.149135 -0.766981 7 1 0 0.909485 -1.626930 1.871787 8 1 0 -3.219782 -1.966083 -0.476481 9 1 0 -1.215109 -2.393702 0.939025 10 6 0 0.678096 -0.620483 1.546559 11 6 0 0.129391 2.021948 0.524560 12 1 0 -2.109706 2.171830 -0.901531 13 1 0 -3.661613 0.279300 -1.388796 14 1 0 0.886659 2.042008 1.300686 15 1 0 0.058154 2.949638 -0.030239 16 1 0 1.244916 0.129627 2.085536 17 8 0 1.767885 1.132152 -0.448734 18 16 0 2.065392 -0.279868 -0.289364 19 8 0 1.816860 -1.382028 -1.159165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574049 0.8107123 0.6888766 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0580233638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoPM6excercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000075 0.000240 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824089370E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005372 -0.000005179 0.000001879 2 6 -0.000003786 -0.000004695 -0.000007667 3 6 0.000011020 -0.000010066 0.000014372 4 6 0.000012709 0.000023659 0.000009044 5 6 -0.000003809 0.000000437 -0.000006406 6 6 0.000001200 0.000006339 -0.000001207 7 1 0.000005225 0.000002707 -0.000006780 8 1 -0.000000900 0.000000407 0.000001208 9 1 -0.000002081 0.000000659 0.000002629 10 6 -0.000025839 0.000001543 -0.000004116 11 6 -0.000024931 -0.000002423 0.000011389 12 1 0.000000524 0.000000011 -0.000000425 13 1 0.000000472 -0.000000294 -0.000000606 14 1 0.000002641 0.000000035 -0.000003996 15 1 -0.000000935 -0.000001881 0.000000046 16 1 0.000002695 0.000000046 -0.000002080 17 8 0.000000638 -0.000026664 -0.000007611 18 16 0.000026229 0.000010557 -0.000009087 19 8 -0.000006444 0.000004802 0.000009415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026664 RMS 0.000009242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029198 RMS 0.000007998 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02702 0.00466 0.00746 0.00816 0.01027 Eigenvalues --- 0.01280 0.01804 0.01891 0.02243 0.02294 Eigenvalues --- 0.02507 0.02688 0.02851 0.03048 0.03144 Eigenvalues --- 0.03405 0.05626 0.06925 0.08140 0.08428 Eigenvalues --- 0.09229 0.10366 0.10775 0.10935 0.11143 Eigenvalues --- 0.11250 0.12751 0.14708 0.14848 0.16451 Eigenvalues --- 0.17679 0.23145 0.25869 0.26231 0.26525 Eigenvalues --- 0.26795 0.27338 0.27479 0.27823 0.28019 Eigenvalues --- 0.33319 0.39647 0.40941 0.44582 0.45269 Eigenvalues --- 0.49695 0.59205 0.65074 0.70036 0.71302 Eigenvalues --- 0.82567 Eigenvectors required to have negative eigenvalues: R17 D25 D20 D28 D18 1 -0.72430 -0.31146 0.30179 -0.26099 0.23455 R18 D35 A29 R19 D38 1 -0.11768 -0.11747 -0.11651 0.10747 0.10142 RFO step: Lambda0=2.235320339D-08 Lambda=-4.50486137D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022705 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76013 0.00001 0.00000 -0.00002 -0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75966 0.00001 0.00000 -0.00004 -0.00004 2.75962 R7 2.59697 -0.00002 0.00000 0.00004 0.00004 2.59701 R8 2.75836 0.00001 0.00000 -0.00001 -0.00001 2.75835 R9 2.58596 -0.00001 0.00000 0.00003 0.00003 2.58599 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R17 3.97458 0.00003 0.00000 -0.00052 -0.00052 3.97406 R18 4.08149 0.00000 0.00000 -0.00005 -0.00005 4.08144 R19 2.74350 -0.00001 0.00000 0.00006 0.00006 2.74356 R20 2.69449 -0.00001 0.00000 0.00002 0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12097 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10221 0.00000 0.00000 0.00003 0.00003 2.10225 A9 2.12213 0.00000 0.00000 -0.00006 -0.00006 2.12207 A10 2.06086 -0.00001 0.00000 0.00001 0.00001 2.06087 A11 2.11245 0.00002 0.00000 -0.00001 -0.00001 2.11244 A12 2.10320 -0.00002 0.00000 -0.00003 -0.00003 2.10318 A13 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A20 2.14323 0.00000 0.00000 -0.00004 -0.00004 2.14319 A21 1.96301 0.00000 0.00000 -0.00002 -0.00002 1.96300 A22 2.16413 0.00001 0.00000 0.00002 0.00002 2.16415 A23 2.13297 -0.00002 0.00000 -0.00005 -0.00005 2.13292 A24 1.70435 0.00002 0.00000 -0.00006 -0.00006 1.70430 A25 1.97859 0.00001 0.00000 0.00001 0.00001 1.97860 A26 1.74825 -0.00001 0.00000 -0.00004 -0.00004 1.74821 A27 2.11801 0.00002 0.00000 0.00021 0.00021 2.11822 A28 1.98714 0.00001 0.00000 -0.00012 -0.00012 1.98702 A29 2.27722 0.00000 0.00000 -0.00008 -0.00008 2.27714 D1 0.01475 0.00000 0.00000 -0.00003 -0.00003 0.01472 D2 -3.12832 0.00000 0.00000 -0.00008 -0.00008 -3.12840 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00783 0.00000 0.00000 -0.00003 -0.00003 0.00780 D5 -0.00148 0.00000 0.00000 -0.00007 -0.00007 -0.00155 D6 3.13273 0.00000 0.00000 -0.00007 -0.00007 3.13266 D7 -3.13783 0.00000 0.00000 -0.00012 -0.00012 -3.13795 D8 -0.00362 0.00000 0.00000 -0.00012 -0.00012 -0.00374 D9 -0.00317 0.00000 0.00000 0.00012 0.00012 -0.00305 D10 -3.02168 0.00000 0.00000 0.00024 0.00024 -3.02144 D11 3.13983 0.00000 0.00000 0.00017 0.00017 3.14000 D12 0.12132 0.00000 0.00000 0.00030 0.00030 0.12162 D13 -0.02031 0.00000 0.00000 -0.00012 -0.00012 -0.02043 D14 -3.03860 0.00000 0.00000 0.00014 0.00014 -3.03846 D15 2.99671 0.00000 0.00000 -0.00024 -0.00024 2.99647 D16 -0.02158 0.00000 0.00000 0.00002 0.00002 -0.02156 D17 -0.04722 0.00001 0.00000 0.00007 0.00007 -0.04715 D18 -2.79890 0.00000 0.00000 0.00030 0.00030 -2.79859 D19 -3.06071 0.00001 0.00000 0.00019 0.00019 -3.06051 D20 0.47080 0.00000 0.00000 0.00043 0.00043 0.47123 D21 0.03412 0.00000 0.00000 0.00003 0.00003 0.03414 D22 -3.11823 0.00000 0.00000 0.00007 0.00007 -3.11816 D23 3.05308 0.00000 0.00000 -0.00023 -0.00023 3.05285 D24 -0.09927 0.00000 0.00000 -0.00018 -0.00018 -0.09945 D25 -0.37568 0.00000 0.00000 -0.00025 -0.00025 -0.37593 D26 2.90602 0.00000 0.00000 -0.00014 -0.00014 2.90588 D27 1.03562 0.00000 0.00000 -0.00004 -0.00004 1.03558 D28 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D29 -0.10928 0.00000 0.00000 0.00012 0.00012 -0.10916 D30 -1.97969 0.00000 0.00000 0.00022 0.00022 -1.97946 D31 -0.02343 0.00000 0.00000 0.00007 0.00007 -0.02336 D32 3.12585 0.00000 0.00000 0.00007 0.00007 3.12592 D33 3.12939 0.00000 0.00000 0.00002 0.00002 3.12941 D34 -0.00452 0.00000 0.00000 0.00002 0.00002 -0.00450 D35 -0.69660 -0.00003 0.00000 -0.00066 -0.00066 -0.69726 D36 -2.87449 -0.00002 0.00000 -0.00058 -0.00058 -2.87508 D37 1.78136 -0.00001 0.00000 0.00007 0.00007 1.78142 D38 2.34439 -0.00001 0.00000 0.00002 0.00002 2.34441 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.134767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,17) 2.1033 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5224 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6008 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0384 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5733 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4479 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5892 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0784 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0344 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5048 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6836 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9635 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3454 -DE/DX = 0.0 ! ! A20 A(3,10,16) 122.7978 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9954 -DE/DX = 0.0 ! ! A23 A(4,11,15) 122.21 -DE/DX = 0.0 ! ! A24 A(4,11,17) 97.6521 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.3648 -DE/DX = 0.0 ! ! A26 A(15,11,17) 100.1674 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3528 -DE/DX = 0.0 ! ! A28 A(14,17,18) 113.8546 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4751 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.845 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2393 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.467 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4488 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0848 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4922 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7845 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2075 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1818 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1297 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.899 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9511 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1636 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0987 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6989 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2362 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7055 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -160.3649 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3655 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 26.9751 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9546 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6615 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9287 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6875 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5246 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 166.5029 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 59.3365 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7111 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -6.2614 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -113.4278 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3424 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.098 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3007 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.259 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -39.9121 -DE/DX = 0.0 ! ! D36 D(15,11,17,18) -164.6964 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) 102.0643 -DE/DX = 0.0 ! ! D38 D(14,17,18,19) 134.3239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491487 -1.230483 -0.224507 2 6 0 -1.404758 -1.416783 0.561418 3 6 0 -0.498118 -0.318788 0.886617 4 6 0 -0.801737 0.996291 0.328942 5 6 0 -1.971651 1.122871 -0.534706 6 6 0 -2.784658 0.070989 -0.789121 7 1 0 0.926269 -1.552676 1.914959 8 1 0 -3.172048 -2.049017 -0.459419 9 1 0 -1.169062 -2.394475 0.980697 10 6 0 0.671067 -0.559490 1.567538 11 6 0 0.061273 2.046329 0.487789 12 1 0 -2.168581 2.107730 -0.959187 13 1 0 -3.665419 0.165029 -1.420598 14 1 0 0.810992 2.102162 1.269474 15 1 0 -0.029761 2.960483 -0.086252 16 1 0 1.213084 0.216145 2.095794 17 8 0 1.731179 1.181306 -0.453936 18 16 0 2.064677 -0.218785 -0.263580 19 8 0 1.853035 -1.344398 -1.112863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354019 0.000000 3 C 2.457500 1.460597 0.000000 4 C 2.849576 2.498120 1.460349 0.000000 5 C 2.429965 2.823597 2.503965 1.459660 0.000000 6 C 1.448643 2.437528 2.861519 2.457279 1.353575 7 H 4.045019 2.698930 2.146822 3.463913 4.642989 8 H 1.090112 2.136620 3.457660 3.938755 3.392270 9 H 2.134526 1.089601 2.183459 3.472320 3.913096 10 C 3.696404 2.460950 1.374257 2.474616 3.772761 11 C 4.214434 3.761358 2.462877 1.368429 2.455820 12 H 3.433320 3.913803 3.476411 2.182392 1.090373 13 H 2.180872 3.397221 3.948306 3.457248 2.138017 14 H 4.923909 4.218277 2.778731 2.169896 3.457915 15 H 4.862448 4.633632 3.452456 2.150903 2.710879 16 H 4.604387 3.445846 2.162515 2.791039 4.228973 17 O 4.868293 4.197036 3.002854 2.657592 3.704172 18 S 4.667300 3.762021 2.810849 3.169199 4.262100 19 O 4.435880 3.663560 3.252340 3.821707 4.588018 6 7 8 9 10 6 C 0.000000 7 H 4.870248 0.000000 8 H 2.180183 4.762376 0.000000 9 H 3.438156 2.443744 2.491030 0.000000 10 C 4.230056 1.082704 4.593123 2.664137 0.000000 11 C 3.692125 3.967099 5.303153 4.634375 2.885827 12 H 2.134663 5.589041 4.305259 5.003203 4.643490 13 H 1.087818 5.929591 2.463591 4.306864 5.315919 14 H 4.614345 3.713190 6.007160 4.921763 2.681942 15 H 4.053721 5.028662 5.925227 5.577810 3.951758 16 H 4.932113 1.801026 5.557828 3.705860 1.083719 17 O 4.662396 3.705969 5.871683 4.822425 2.870639 18 S 4.886329 2.796654 5.550801 4.091323 2.326204 19 O 4.859663 3.173323 5.116145 3.823444 3.032768 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590149 2.495498 0.000000 14 H 1.084541 3.720862 5.570209 0.000000 15 H 1.083276 2.462469 4.776301 1.811512 0.000000 16 H 2.694795 4.934233 6.013935 2.097985 3.719862 17 O 2.103259 4.040009 5.575888 2.159830 2.530133 18 S 3.115915 4.880268 5.858328 3.051030 3.811281 19 O 4.155662 5.302283 5.729434 4.317426 4.809455 16 17 18 19 16 H 0.000000 17 O 2.775082 0.000000 18 S 2.545785 1.451796 0.000000 19 O 3.624956 2.613085 1.425860 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 -2.515708 -1.170833 -0.231118 2 6 0 -1.427996 -1.401803 0.541477 3 6 0 -0.489732 -0.335080 0.880748 4 6 0 -0.762627 0.998625 0.352184 5 6 0 -1.935718 1.173692 -0.498590 6 6 0 -2.778578 0.149135 -0.766981 7 1 0 0.909485 -1.626930 1.871787 8 1 0 -3.219782 -1.966083 -0.476481 9 1 0 -1.215109 -2.393702 0.939025 10 6 0 0.678096 -0.620483 1.546559 11 6 0 0.129391 2.021948 0.524560 12 1 0 -2.109706 2.171830 -0.901531 13 1 0 -3.661613 0.279300 -1.388796 14 1 0 0.886659 2.042008 1.300686 15 1 0 0.058154 2.949638 -0.030239 16 1 0 1.244916 0.129627 2.085536 17 8 0 1.767885 1.132152 -0.448734 18 16 0 2.065392 -0.279868 -0.289364 19 8 0 1.816860 -1.382028 -1.159165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574049 0.8107123 0.6888766 ********************************************************************** 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 -- -1.16689 -1.09743 -1.08156 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51717 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20818 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30005 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058334 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141806 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209018 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.826425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838224 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529488 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856476 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.846400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848842 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826676 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645405 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808500 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621830 Mulliken charges: 1 1 C -0.058334 2 C -0.242987 3 C 0.191441 4 C -0.141806 5 C -0.079328 6 C -0.209018 7 H 0.173575 8 H 0.142550 9 H 0.161776 10 C -0.529488 11 C -0.101680 12 H 0.143524 13 H 0.153600 14 H 0.151158 15 H 0.147427 16 H 0.173324 17 O -0.645405 18 S 1.191500 19 O -0.621830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084216 2 C -0.081211 3 C 0.191441 4 C -0.141806 5 C 0.064196 6 C -0.055418 10 C -0.182588 11 C 0.196905 17 O -0.645405 18 S 1.191500 19 O -0.621830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3966 Z= 2.4951 Tot= 2.8921 N-N= 3.410580233638D+02 E-N=-6.106961323477D+02 KE=-3.438844951034D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|JA1915|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.4914872578,-1.2304829895,-0 .2245073813|C,-1.4047577118,-1.4167827718,0.5614179269|C,-0.4981175716 ,-0.3187881867,0.8866172121|C,-0.8017370572,0.996291219,0.3289417654|C ,-1.9716508458,1.1228713692,-0.5347057328|C,-2.7846575201,0.0709887338 ,-0.7891209468|H,0.9262687619,-1.5526762979,1.9149591462|H,-3.17204841 74,-2.0490167464,-0.4594189366|H,-1.1690622102,-2.3944750606,0.9806966 784|C,0.6710666252,-0.5594898514,1.5675380639|C,0.0612732769,2.0463293 072,0.487788661|H,-2.1685807406,2.1077300299,-0.9591869049|H,-3.665419 1354,0.1650291855,-1.4205982914|H,0.8109920118,2.1021621934,1.26947446 24|H,-0.0297610088,2.9604828545,-0.0862519244|H,1.2130839792,0.2161451 609,2.0957935575|O,1.7311794027,1.1813056242,-0.4539364825|S,2.0646772 602,-0.2187854477,-0.2635801301|O,1.8530351587,-1.3443983256,-1.112862 7432||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=3.233e-009 |RMSF=9.242e-006|Dipole=-0.1936135,0.5642848,0.9689033|PG=C01 [X(C8H8O 2S1)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:15:11 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: "\\icnas3.cc.ic.ac.uk\ja1915\EndoPM6excercise 3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4914872578,-1.2304829895,-0.2245073813 C,0,-1.4047577118,-1.4167827718,0.5614179269 C,0,-0.4981175716,-0.3187881867,0.8866172121 C,0,-0.8017370572,0.996291219,0.3289417654 C,0,-1.9716508458,1.1228713692,-0.5347057328 C,0,-2.7846575201,0.0709887338,-0.7891209468 H,0,0.9262687619,-1.5526762979,1.9149591462 H,0,-3.1720484174,-2.0490167464,-0.4594189366 H,0,-1.1690622102,-2.3944750606,0.9806966784 C,0,0.6710666252,-0.5594898514,1.5675380639 C,0,0.0612732769,2.0463293072,0.487788661 H,0,-2.1685807406,2.1077300299,-0.9591869049 H,0,-3.6654191354,0.1650291855,-1.4205982914 H,0,0.8109920118,2.1021621934,1.2694744624 H,0,-0.0297610088,2.9604828545,-0.0862519244 H,0,1.2130839792,0.2161451609,2.0957935575 O,0,1.7311794027,1.1813056242,-0.4539364825 S,0,2.0646772602,-0.2187854477,-0.2635801301 O,0,1.8530351587,-1.3443983256,-1.1128627432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.1033 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5224 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6008 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0384 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5733 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4479 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5892 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0784 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0344 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5048 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6836 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9635 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8898 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3454 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 122.7978 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.4724 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9954 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 122.21 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 97.6521 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 113.3648 calculate D2E/DX2 analytically ! ! A26 A(15,11,17) 100.1674 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 121.3528 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 113.8546 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4751 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.845 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2393 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.467 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4488 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0848 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4922 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7845 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2075 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1818 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1297 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.899 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9511 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1636 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0987 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6989 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2362 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7055 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -160.3649 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3655 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 26.9751 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9546 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6615 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9287 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6875 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5246 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 166.5029 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 59.3365 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7111 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -6.2614 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -113.4278 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3424 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.098 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3007 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.259 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -39.9121 calculate D2E/DX2 analytically ! ! D36 D(15,11,17,18) -164.6964 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) 102.0643 calculate D2E/DX2 analytically ! ! D38 D(14,17,18,19) 134.3239 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 -2.491487 -1.230483 -0.224507 2 6 0 -1.404758 -1.416783 0.561418 3 6 0 -0.498118 -0.318788 0.886617 4 6 0 -0.801737 0.996291 0.328942 5 6 0 -1.971651 1.122871 -0.534706 6 6 0 -2.784658 0.070989 -0.789121 7 1 0 0.926269 -1.552676 1.914959 8 1 0 -3.172048 -2.049017 -0.459419 9 1 0 -1.169062 -2.394475 0.980697 10 6 0 0.671067 -0.559490 1.567538 11 6 0 0.061273 2.046329 0.487789 12 1 0 -2.168581 2.107730 -0.959187 13 1 0 -3.665419 0.165029 -1.420598 14 1 0 0.810992 2.102162 1.269474 15 1 0 -0.029761 2.960483 -0.086252 16 1 0 1.213084 0.216145 2.095794 17 8 0 1.731179 1.181306 -0.453936 18 16 0 2.064677 -0.218785 -0.263580 19 8 0 1.853035 -1.344398 -1.112863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354019 0.000000 3 C 2.457500 1.460597 0.000000 4 C 2.849576 2.498120 1.460349 0.000000 5 C 2.429965 2.823597 2.503965 1.459660 0.000000 6 C 1.448643 2.437528 2.861519 2.457279 1.353575 7 H 4.045019 2.698930 2.146822 3.463913 4.642989 8 H 1.090112 2.136620 3.457660 3.938755 3.392270 9 H 2.134526 1.089601 2.183459 3.472320 3.913096 10 C 3.696404 2.460950 1.374257 2.474616 3.772761 11 C 4.214434 3.761358 2.462877 1.368429 2.455820 12 H 3.433320 3.913803 3.476411 2.182392 1.090373 13 H 2.180872 3.397221 3.948306 3.457248 2.138017 14 H 4.923909 4.218277 2.778731 2.169896 3.457915 15 H 4.862448 4.633632 3.452456 2.150903 2.710879 16 H 4.604387 3.445846 2.162515 2.791039 4.228973 17 O 4.868293 4.197036 3.002854 2.657592 3.704172 18 S 4.667300 3.762021 2.810849 3.169199 4.262100 19 O 4.435880 3.663560 3.252340 3.821707 4.588018 6 7 8 9 10 6 C 0.000000 7 H 4.870248 0.000000 8 H 2.180183 4.762376 0.000000 9 H 3.438156 2.443744 2.491030 0.000000 10 C 4.230056 1.082704 4.593123 2.664137 0.000000 11 C 3.692125 3.967099 5.303153 4.634375 2.885827 12 H 2.134663 5.589041 4.305259 5.003203 4.643490 13 H 1.087818 5.929591 2.463591 4.306864 5.315919 14 H 4.614345 3.713190 6.007160 4.921763 2.681942 15 H 4.053721 5.028662 5.925227 5.577810 3.951758 16 H 4.932113 1.801026 5.557828 3.705860 1.083719 17 O 4.662396 3.705969 5.871683 4.822425 2.870639 18 S 4.886329 2.796654 5.550801 4.091323 2.326204 19 O 4.859663 3.173323 5.116145 3.823444 3.032768 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590149 2.495498 0.000000 14 H 1.084541 3.720862 5.570209 0.000000 15 H 1.083276 2.462469 4.776301 1.811512 0.000000 16 H 2.694795 4.934233 6.013935 2.097985 3.719862 17 O 2.103259 4.040009 5.575888 2.159830 2.530133 18 S 3.115915 4.880268 5.858328 3.051030 3.811281 19 O 4.155662 5.302283 5.729434 4.317426 4.809455 16 17 18 19 16 H 0.000000 17 O 2.775082 0.000000 18 S 2.545785 1.451796 0.000000 19 O 3.624956 2.613085 1.425860 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 -2.515708 -1.170833 -0.231118 2 6 0 -1.427996 -1.401803 0.541477 3 6 0 -0.489732 -0.335080 0.880748 4 6 0 -0.762627 0.998625 0.352184 5 6 0 -1.935718 1.173692 -0.498590 6 6 0 -2.778578 0.149135 -0.766981 7 1 0 0.909485 -1.626930 1.871787 8 1 0 -3.219782 -1.966083 -0.476481 9 1 0 -1.215109 -2.393702 0.939025 10 6 0 0.678096 -0.620483 1.546559 11 6 0 0.129391 2.021948 0.524560 12 1 0 -2.109706 2.171830 -0.901531 13 1 0 -3.661613 0.279300 -1.388796 14 1 0 0.886659 2.042008 1.300686 15 1 0 0.058154 2.949638 -0.030239 16 1 0 1.244916 0.129627 2.085536 17 8 0 1.767885 1.132152 -0.448734 18 16 0 2.065392 -0.279868 -0.289364 19 8 0 1.816860 -1.382028 -1.159165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574049 0.8107123 0.6888766 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0580233638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoPM6excercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824089541E-02 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.75D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.30D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16689 -1.09743 -1.08156 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51717 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20818 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30005 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058334 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141806 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209018 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.826425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838224 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529488 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856476 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.846400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848842 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826676 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645405 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808500 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621830 Mulliken charges: 1 1 C -0.058334 2 C -0.242987 3 C 0.191441 4 C -0.141806 5 C -0.079328 6 C -0.209018 7 H 0.173575 8 H 0.142550 9 H 0.161776 10 C -0.529488 11 C -0.101680 12 H 0.143524 13 H 0.153600 14 H 0.151158 15 H 0.147427 16 H 0.173324 17 O -0.645405 18 S 1.191500 19 O -0.621830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084216 2 C -0.081211 3 C 0.191441 4 C -0.141806 5 C 0.064196 6 C -0.055418 10 C -0.182588 11 C 0.196905 17 O -0.645405 18 S 1.191500 19 O -0.621830 APT charges: 1 1 C 0.092076 2 C -0.377196 3 C 0.421490 4 C -0.389046 5 C 0.002183 6 C -0.388717 7 H 0.226177 8 H 0.172869 9 H 0.181013 10 C -0.820022 11 C 0.035057 12 H 0.161272 13 H 0.194623 14 H 0.133679 15 H 0.187710 16 H 0.186386 17 O -0.518883 18 S 1.084110 19 O -0.584792 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264945 2 C -0.196182 3 C 0.421490 4 C -0.389046 5 C 0.163455 6 C -0.194094 10 C -0.407460 11 C 0.356446 17 O -0.518883 18 S 1.084110 19 O -0.584792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3966 Z= 2.4951 Tot= 2.8921 N-N= 3.410580233638D+02 E-N=-6.106961323444D+02 KE=-3.438844951097D+01 Exact polarizability: 132.236 0.526 127.165 18.923 -2.754 60.000 Approx polarizability: 99.449 5.296 124.259 19.043 1.585 50.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.1215 -1.3231 -0.8804 -0.0731 0.0621 0.9314 Low frequencies --- 2.2802 63.4688 84.0909 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2226708 16.0877290 44.6982870 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.1215 63.4688 84.0909 Red. masses -- 7.0632 7.4374 5.2926 Frc consts -- 0.4618 0.0177 0.0221 IR Inten -- 32.6667 1.6163 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 16 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 19 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.0830 176.6971 223.9290 Red. masses -- 6.5588 8.9300 4.8671 Frc consts -- 0.0512 0.1643 0.1438 IR Inten -- 2.6419 1.3584 19.1846 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 16 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6554 295.1971 304.6441 Red. masses -- 3.9079 14.1908 9.1038 Frc consts -- 0.1356 0.7286 0.4978 IR Inten -- 0.1994 59.8143 71.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 16 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 17 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.00 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7672 420.3277 434.7061 Red. masses -- 2.7508 2.6374 2.5784 Frc consts -- 0.1971 0.2745 0.2871 IR Inten -- 15.1996 2.7027 9.3314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 17 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0117 490.0795 558.0260 Red. masses -- 2.8203 4.8927 6.7870 Frc consts -- 0.3335 0.6924 1.2452 IR Inten -- 6.1281 0.6673 1.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.35 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8083 711.0660 747.7240 Red. masses -- 1.1915 2.2634 1.1287 Frc consts -- 0.3468 0.6743 0.3718 IR Inten -- 23.5784 0.2271 5.8588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 17 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5958 821.9214 854.0167 Red. masses -- 1.2637 5.8143 2.9238 Frc consts -- 0.4916 2.3142 1.2564 IR Inten -- 41.5833 3.1813 32.4390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.00 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 16 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.1412 898.2865 948.7457 Red. masses -- 2.8360 1.9950 1.5132 Frc consts -- 1.3359 0.9485 0.8025 IR Inten -- 58.4537 45.0917 4.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.00 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 15 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 17 8 -0.01 0.20 -0.02 -0.01 0.13 -0.02 0.00 -0.01 0.00 18 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9898 962.0424 985.2714 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9091 2.9416 2.9892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4660 1054.7681 1106.2019 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2836 6.1899 5.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 17 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2172 1185.8073 1194.5141 Red. masses -- 1.3587 13.5101 1.0619 Frc consts -- 1.0906 11.1928 0.8927 IR Inten -- 6.2955 185.3163 2.8724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7819 1307.3615 1322.7653 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1703 1.2250 IR Inten -- 1.4712 20.3914 25.6575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 16 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2602 1382.5934 1446.7359 Red. masses -- 1.8923 1.9372 6.5350 Frc consts -- 2.0599 2.1818 8.0589 IR Inten -- 5.7095 10.9563 22.7756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.11 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.43 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.3454 1650.1729 1661.9076 Red. masses -- 8.4170 9.6651 9.8387 Frc consts -- 12.3072 15.5066 16.0103 IR Inten -- 116.0746 76.0632 9.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5644 2708.0612 2717.0956 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0527 4.7360 4.7625 IR Inten -- 37.1305 39.7888 50.7652 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.44 0.52 0.42 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2747 2747.3628 2756.1444 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8861 53.1901 80.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7813 2765.5189 2775.8997 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3905 203.1728 125.3660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 16 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.895802226.118082619.83221 X 0.99948 0.01444 0.02897 Y -0.01347 0.99935 -0.03331 Z -0.02943 0.03291 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07954 0.03891 0.03306 Rotational constants (GHZ): 1.65740 0.81071 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346557.5 (Joules/Mol) 82.82924 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 120.99 165.58 254.23 322.18 (Kelvin) 349.13 424.72 438.31 501.80 604.76 625.44 644.59 705.11 802.87 1011.18 1023.06 1075.81 1169.14 1182.56 1228.74 1286.47 1292.43 1365.03 1379.77 1384.16 1417.58 1492.68 1517.57 1591.58 1679.36 1706.11 1718.64 1831.25 1881.00 1903.16 1955.67 1989.24 2081.53 2266.57 2374.23 2391.11 2497.09 3896.29 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095965 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.227 27.783 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.722839D-44 -44.140959 -101.638313 Total V=0 0.374301D+17 16.573222 38.161253 Vib (Bot) 0.936002D-58 -58.028723 -133.616073 Vib (Bot) 1 0.325226D+01 0.512185 1.179351 Vib (Bot) 2 0.244747D+01 0.388717 0.895055 Vib (Bot) 3 0.177772D+01 0.249864 0.575333 Vib (Bot) 4 0.113798D+01 0.056135 0.129255 Vib (Bot) 5 0.881867D+00 -0.054597 -0.125715 Vib (Bot) 6 0.807081D+00 -0.093083 -0.214332 Vib (Bot) 7 0.645967D+00 -0.189789 -0.437006 Vib (Bot) 8 0.622618D+00 -0.205779 -0.473823 Vib (Bot) 9 0.529428D+00 -0.276193 -0.635959 Vib (Bot) 10 0.417639D+00 -0.379198 -0.873137 Vib (Bot) 11 0.399344D+00 -0.398653 -0.917932 Vib (Bot) 12 0.383391D+00 -0.416358 -0.958700 Vib (Bot) 13 0.338301D+00 -0.470696 -1.083819 Vib (Bot) 14 0.279057D+00 -0.554307 -1.276339 Vib (V=0) 0.484682D+03 2.685457 6.183493 Vib (V=0) 1 0.379047D+01 0.578693 1.332491 Vib (V=0) 2 0.299802D+01 0.476835 1.097952 Vib (V=0) 3 0.234670D+01 0.370457 0.853010 Vib (V=0) 4 0.174298D+01 0.241292 0.555596 Vib (V=0) 5 0.151375D+01 0.180054 0.414590 Vib (V=0) 6 0.144941D+01 0.161191 0.371157 Vib (V=0) 7 0.131687D+01 0.119542 0.275256 Vib (V=0) 8 0.129853D+01 0.113453 0.261234 Vib (V=0) 9 0.122821D+01 0.089274 0.205560 Vib (V=0) 10 0.115148D+01 0.061255 0.141046 Vib (V=0) 11 0.113990D+01 0.056868 0.130943 Vib (V=0) 12 0.113007D+01 0.053106 0.122280 Vib (V=0) 13 0.110370D+01 0.042849 0.098664 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902091D+06 5.955250 13.712471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005371 -0.000005178 0.000001879 2 6 -0.000003785 -0.000004695 -0.000007668 3 6 0.000011019 -0.000010065 0.000014372 4 6 0.000012708 0.000023658 0.000009045 5 6 -0.000003808 0.000000437 -0.000006406 6 6 0.000001200 0.000006339 -0.000001207 7 1 0.000005226 0.000002707 -0.000006780 8 1 -0.000000900 0.000000407 0.000001207 9 1 -0.000002081 0.000000658 0.000002628 10 6 -0.000025838 0.000001543 -0.000004117 11 6 -0.000024930 -0.000002423 0.000011389 12 1 0.000000524 0.000000011 -0.000000425 13 1 0.000000472 -0.000000294 -0.000000606 14 1 0.000002641 0.000000035 -0.000003996 15 1 -0.000000935 -0.000001881 0.000000046 16 1 0.000002694 0.000000046 -0.000002080 17 8 0.000000638 -0.000026663 -0.000007610 18 16 0.000026230 0.000010554 -0.000009088 19 8 -0.000006445 0.000004803 0.000009415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026663 RMS 0.000009242 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 0.000029197 RMS 0.000007998 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 --- -0.03902 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02886 0.03059 0.03298 Eigenvalues --- 0.03444 0.06439 0.07420 0.08136 0.08681 Eigenvalues --- 0.09752 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11328 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19680 0.24023 0.26146 0.26251 0.26430 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28414 Eigenvalues --- 0.31191 0.40346 0.41839 0.44154 0.46888 Eigenvalues --- 0.49350 0.60773 0.64174 0.67700 0.70873 Eigenvalues --- 0.89928 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D28 D18 1 -0.70896 0.30546 -0.29627 -0.25694 0.23909 R18 R19 A29 R7 D17 1 -0.17500 0.14820 -0.13236 0.12568 -0.11677 Angle between quadratic step and forces= 78.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021838 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76013 0.00001 0.00000 -0.00002 -0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75966 0.00001 0.00000 -0.00003 -0.00003 2.75963 R7 2.59697 -0.00002 0.00000 0.00004 0.00004 2.59701 R8 2.75836 0.00001 0.00000 -0.00001 -0.00001 2.75835 R9 2.58596 -0.00001 0.00000 0.00002 0.00002 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R17 3.97458 0.00003 0.00000 -0.00046 -0.00046 3.97413 R18 4.08149 0.00000 0.00000 0.00004 0.00004 4.08153 R19 2.74350 -0.00001 0.00000 0.00005 0.00005 2.74355 R20 2.69449 -0.00001 0.00000 0.00002 0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12097 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10221 0.00000 0.00000 0.00003 0.00003 2.10224 A9 2.12213 0.00000 0.00000 -0.00005 -0.00005 2.12208 A10 2.06086 -0.00001 0.00000 0.00001 0.00001 2.06087 A11 2.11245 0.00002 0.00000 -0.00001 -0.00001 2.11244 A12 2.10320 -0.00002 0.00000 -0.00003 -0.00003 2.10318 A13 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A20 2.14323 0.00000 0.00000 -0.00004 -0.00004 2.14319 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.16413 0.00001 0.00000 0.00003 0.00003 2.16416 A23 2.13297 -0.00002 0.00000 -0.00004 -0.00004 2.13293 A24 1.70435 0.00002 0.00000 -0.00007 -0.00007 1.70428 A25 1.97859 0.00001 0.00000 0.00001 0.00001 1.97860 A26 1.74825 -0.00001 0.00000 -0.00006 -0.00006 1.74819 A27 2.11801 0.00002 0.00000 0.00016 0.00016 2.11817 A28 1.98714 0.00001 0.00000 -0.00016 -0.00016 1.98698 A29 2.27722 0.00000 0.00000 -0.00007 -0.00007 2.27715 D1 0.01475 0.00000 0.00000 -0.00003 -0.00003 0.01472 D2 -3.12832 0.00000 0.00000 -0.00009 -0.00009 -3.12840 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00783 0.00000 0.00000 -0.00004 -0.00004 0.00780 D5 -0.00148 0.00000 0.00000 -0.00007 -0.00007 -0.00155 D6 3.13273 0.00000 0.00000 -0.00006 -0.00006 3.13267 D7 -3.13783 0.00000 0.00000 -0.00011 -0.00011 -3.13795 D8 -0.00362 0.00000 0.00000 -0.00011 -0.00011 -0.00373 D9 -0.00317 0.00000 0.00000 0.00011 0.00011 -0.00306 D10 -3.02168 0.00000 0.00000 0.00023 0.00023 -3.02145 D11 3.13983 0.00000 0.00000 0.00017 0.00017 3.14000 D12 0.12132 0.00000 0.00000 0.00029 0.00029 0.12161 D13 -0.02031 0.00000 0.00000 -0.00010 -0.00010 -0.02041 D14 -3.03860 0.00000 0.00000 0.00015 0.00015 -3.03844 D15 2.99671 0.00000 0.00000 -0.00022 -0.00022 2.99649 D16 -0.02158 0.00000 0.00000 0.00004 0.00004 -0.02154 D17 -0.04722 0.00001 0.00000 0.00006 0.00006 -0.04716 D18 -2.79890 0.00000 0.00000 0.00027 0.00027 -2.79862 D19 -3.06071 0.00001 0.00000 0.00018 0.00018 -3.06052 D20 0.47080 0.00000 0.00000 0.00039 0.00039 0.47120 D21 0.03412 0.00000 0.00000 0.00001 0.00001 0.03413 D22 -3.11823 0.00000 0.00000 0.00006 0.00006 -3.11818 D23 3.05308 0.00000 0.00000 -0.00024 -0.00024 3.05284 D24 -0.09927 0.00000 0.00000 -0.00020 -0.00020 -0.09946 D25 -0.37568 0.00000 0.00000 -0.00023 -0.00023 -0.37590 D26 2.90602 0.00000 0.00000 -0.00014 -0.00014 2.90588 D27 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D28 2.89220 0.00000 0.00000 0.00003 0.00003 2.89224 D29 -0.10928 0.00000 0.00000 0.00012 0.00012 -0.10917 D30 -1.97969 0.00000 0.00000 0.00026 0.00026 -1.97943 D31 -0.02343 0.00000 0.00000 0.00007 0.00007 -0.02336 D32 3.12585 0.00000 0.00000 0.00007 0.00007 3.12592 D33 3.12939 0.00000 0.00000 0.00003 0.00003 3.12942 D34 -0.00452 0.00000 0.00000 0.00003 0.00003 -0.00449 D35 -0.69660 -0.00003 0.00000 -0.00068 -0.00068 -0.69728 D36 -2.87449 -0.00002 0.00000 -0.00060 -0.00060 -2.87509 D37 1.78136 -0.00001 0.00000 0.00019 0.00019 1.78155 D38 2.34439 -0.00001 0.00000 0.00012 0.00012 2.34451 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.060148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,17) 2.1033 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5224 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6008 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0384 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5733 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4479 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5892 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0784 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0344 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5048 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6836 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9635 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3454 -DE/DX = 0.0 ! ! A20 A(3,10,16) 122.7978 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9954 -DE/DX = 0.0 ! ! A23 A(4,11,15) 122.21 -DE/DX = 0.0 ! ! A24 A(4,11,17) 97.6521 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.3648 -DE/DX = 0.0 ! ! A26 A(15,11,17) 100.1674 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3528 -DE/DX = 0.0 ! ! A28 A(14,17,18) 113.8546 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4751 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.845 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2393 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.467 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4488 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0848 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4922 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7845 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2075 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1818 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1297 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.899 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9511 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1636 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0987 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6989 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2362 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7055 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -160.3649 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3655 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 26.9751 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9546 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6615 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9287 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6875 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5246 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 166.5029 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 59.3365 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7111 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -6.2614 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -113.4278 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3424 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.098 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3007 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.259 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -39.9121 -DE/DX = 0.0 ! ! D36 D(15,11,17,18) -164.6964 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) 102.0643 -DE/DX = 0.0 ! ! 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6,-0.00000905,0.00000381,-0.00000044,0.00000641,-0.00000120,-0.0000063 4,0.00000121,-0.00000523,-0.00000271,0.00000678,0.00000090,-0.00000041 ,-0.00000121,0.00000208,-0.00000066,-0.00000263,0.00002584,-0.00000154 ,0.00000412,0.00002493,0.00000242,-0.00001139,-0.00000052,-0.00000001, 0.00000043,-0.00000047,0.00000029,0.00000061,-0.00000264,-0.00000003,0 .00000400,0.00000094,0.00000188,-0.00000005,-0.00000269,-0.00000005,0. 00000208,-0.00000064,0.00002666,0.00000761,-0.00002623,-0.00001055,0.0 0000909,0.00000645,-0.00000480,-0.00000941|||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:15:16 2017.