Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5556. 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 11-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\ts opt+freq frozen DA product.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 2.71853 -1.12819 -0.47484 C 1.58382 -1.55523 0.12492 C 0.59839 -0.61602 0.66373 C 0.88256 0.8134 0.52257 C 2.11256 1.20478 -0.16099 C 2.99167 0.2878 -0.62635 H -1.23519 -0.48375 1.80052 H 3.45888 -1.82868 -0.86123 H 1.36957 -2.61638 0.24539 C -0.59341 -1.06811 1.15243 C -0.04117 1.75428 0.88132 H 2.29653 2.27408 -0.27127 H 3.916 0.57657 -1.12148 H 0.06067 2.79773 0.60752 O -1.48041 1.19942 -0.51205 S -1.9913 -0.15013 -0.6142 O -3.24664 -0.68996 -0.21435 H -0.84609 -2.1194 1.17624 H -0.8609 1.56999 1.56589 Add virtual bond connecting atoms O15 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O15 and H19 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4641 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4642 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3651 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3665 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0815 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0786 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4466 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1998 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8405 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6061 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5535 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6873 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4405 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8632 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3965 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4586 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8198 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0443 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0424 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5068 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.775 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.879 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3432 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2346 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8352 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9302 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.5574 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.2606 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.8888 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2206 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.2161 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.0597 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 98.7863 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.2312 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.7435 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 108.8636 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.1847 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0199 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8966 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.0007 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1241 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3241 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.637 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6957 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3432 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3529 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.9242 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.2785 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1502 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.943 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.6613 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.535 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1833 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 162.4317 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.0374 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -24.2867 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.3189 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6598 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9362 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.4188 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.1773 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -167.5314 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -63.0381 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.0359 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.0083 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 109.5016 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -166.4244 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0441 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9964 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.5784 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.381 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 54.907 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 178.9308 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 105.751 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) 77.0734 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 2.718526 -1.128190 -0.474842 2 6 0 1.583822 -1.555232 0.124921 3 6 0 0.598385 -0.616019 0.663733 4 6 0 0.882563 0.813396 0.522567 5 6 0 2.112559 1.204775 -0.160990 6 6 0 2.991671 0.287801 -0.626350 7 1 0 -1.235190 -0.483747 1.800515 8 1 0 3.458881 -1.828676 -0.861226 9 1 0 1.369570 -2.616375 0.245389 10 6 0 -0.593411 -1.068106 1.152434 11 6 0 -0.041174 1.754276 0.881316 12 1 0 2.296531 2.274080 -0.271274 13 1 0 3.915998 0.576572 -1.121481 14 1 0 0.060668 2.797732 0.607520 15 8 0 -1.480409 1.199418 -0.512047 16 16 0 -1.991296 -0.150128 -0.614196 17 8 0 -3.246637 -0.689959 -0.214349 18 1 0 -0.846090 -2.119397 1.176237 19 1 0 -0.860897 1.569990 1.565892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352640 0.000000 3 C 2.460421 1.464078 0.000000 4 C 2.852252 2.502056 1.464210 0.000000 5 C 2.430725 2.824703 2.507625 1.460588 0.000000 6 C 1.450032 2.437872 2.865139 2.458576 1.352863 7 H 4.606998 3.450003 2.161427 2.792957 4.231552 8 H 1.089999 2.136142 3.460993 3.941173 3.391864 9 H 2.133802 1.089239 2.184299 3.475246 3.913868 10 C 3.690605 2.456302 1.365133 2.472910 3.770059 11 C 4.214703 3.763720 2.464686 1.366472 2.454978 12 H 3.434379 3.915170 3.480030 2.182450 1.090606 13 H 2.181352 3.396638 3.951686 3.458426 2.137656 14 H 4.862981 4.636938 3.456298 2.149492 2.708944 15 O 4.801062 4.169333 2.999942 2.608271 3.610082 16 S 4.812323 3.911787 2.925167 3.237232 4.345433 17 O 5.986908 4.919058 3.944704 4.455717 5.684527 18 H 4.051548 2.707032 2.146931 3.466526 4.646708 19 H 4.925144 4.221381 2.778854 2.168090 3.457881 6 7 8 9 10 6 C 0.000000 7 H 4.934705 0.000000 8 H 2.180121 5.561295 0.000000 9 H 3.438805 3.708274 2.492045 0.000000 10 C 4.225561 1.083220 4.588503 2.659542 0.000000 11 C 3.690766 2.698027 5.303243 4.636506 2.888652 12 H 2.134152 4.936697 4.304847 5.004273 4.642081 13 H 1.087623 6.016400 2.462094 4.306685 5.311349 14 H 4.051292 3.724324 5.925261 5.581838 3.958466 15 O 4.565480 2.870735 5.804125 4.822485 2.949394 16 S 5.002188 2.552220 5.708150 4.256369 2.432642 17 O 6.327894 2.854491 6.832210 5.023127 3.008438 18 H 4.875688 1.793453 4.771640 2.454102 1.081492 19 H 4.614349 2.100709 6.008520 4.923857 2.683663 11 12 13 14 15 11 C 0.000000 12 H 2.657729 0.000000 13 H 4.588833 2.495408 0.000000 14 H 1.083576 2.458775 4.773528 0.000000 15 O 2.078635 3.934227 5.466311 2.486555 0.000000 16 S 3.109065 4.937595 5.973404 3.793814 1.446622 17 O 4.177291 6.286134 7.330098 4.876241 2.603446 18 H 3.967393 5.592316 5.935085 5.032276 3.777194 19 H 1.083767 3.720252 5.570240 1.809726 2.199761 16 17 18 19 16 S 0.000000 17 O 1.423789 0.000000 18 H 2.897442 3.120841 0.000000 19 H 2.998231 3.737430 3.709936 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 2.718526 -1.128190 -0.474842 2 6 0 1.583822 -1.555232 0.124921 3 6 0 0.598385 -0.616019 0.663733 4 6 0 0.882563 0.813396 0.522567 5 6 0 2.112559 1.204775 -0.160990 6 6 0 2.991671 0.287801 -0.626350 7 1 0 -1.235190 -0.483747 1.800515 8 1 0 3.458881 -1.828676 -0.861226 9 1 0 1.369570 -2.616375 0.245389 10 6 0 -0.593411 -1.068106 1.152434 11 6 0 -0.041174 1.754276 0.881316 12 1 0 2.296531 2.274080 -0.271274 13 1 0 3.915998 0.576572 -1.121481 14 1 0 0.060668 2.797732 0.607520 15 8 0 -1.480409 1.199418 -0.512047 16 16 0 -1.991296 -0.150128 -0.614196 17 8 0 -3.246637 -0.689959 -0.214349 18 1 0 -0.846090 -2.119397 1.176237 19 1 0 -0.860897 1.569990 1.565892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9725916 0.6887823 0.5919406 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 336.8321050421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374278408844E-02 A.U. after 22 cycles NFock= 21 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=7.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=7.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.80D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.18D-06 Max=9.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.77D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.70D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=4.05D-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 -- -1.17317 -1.10096 -1.08650 -1.01720 -0.99114 Alpha occ. eigenvalues -- -0.90453 -0.84618 -0.77362 -0.74702 -0.71700 Alpha occ. eigenvalues -- -0.63531 -0.61225 -0.59286 -0.56144 -0.54544 Alpha occ. eigenvalues -- -0.54171 -0.52996 -0.51998 -0.51124 -0.49599 Alpha occ. eigenvalues -- -0.48210 -0.45590 -0.44520 -0.43432 -0.42993 Alpha occ. eigenvalues -- -0.40057 -0.38070 -0.34499 -0.31306 Alpha virt. eigenvalues -- -0.03540 -0.01516 0.02118 0.03219 0.04071 Alpha virt. eigenvalues -- 0.09021 0.10190 0.13986 0.14163 0.15692 Alpha virt. eigenvalues -- 0.16688 0.18239 0.18865 0.19221 0.20549 Alpha virt. eigenvalues -- 0.20798 0.21187 0.21373 0.21433 0.22174 Alpha virt. eigenvalues -- 0.22264 0.22417 0.23574 0.28163 0.29102 Alpha virt. eigenvalues -- 0.29626 0.30267 0.33327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808179 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.131121 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075783 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217055 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825247 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858780 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840630 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.527158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.109595 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856624 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851936 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.626105 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.813720 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.619001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825362 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852107 Mulliken charges: 1 1 C -0.062331 2 C -0.252758 3 C 0.191821 4 C -0.131121 5 C -0.075783 6 C -0.217055 7 H 0.174753 8 H 0.141220 9 H 0.159370 10 C -0.527158 11 C -0.109595 12 H 0.143376 13 H 0.153492 14 H 0.148064 15 O -0.626105 16 S 1.186280 17 O -0.619001 18 H 0.174638 19 H 0.147893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078889 2 C -0.093388 3 C 0.191821 4 C -0.131121 5 C 0.067594 6 C -0.063564 10 C -0.177768 11 C 0.186363 15 O -0.626105 16 S 1.186280 17 O -0.619001 APT charges: 1 1 C -0.062331 2 C -0.252758 3 C 0.191821 4 C -0.131121 5 C -0.075783 6 C -0.217055 7 H 0.174753 8 H 0.141220 9 H 0.159370 10 C -0.527158 11 C -0.109595 12 H 0.143376 13 H 0.153492 14 H 0.148064 15 O -0.626105 16 S 1.186280 17 O -0.619001 18 H 0.174638 19 H 0.147893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078889 2 C -0.093388 3 C 0.191821 4 C -0.131121 5 C 0.067594 6 C -0.063564 10 C -0.177768 11 C 0.186363 15 O -0.626105 16 S 1.186280 17 O -0.619001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4390 Y= 0.6236 Z= -0.5448 Tot= 2.5757 N-N= 3.368321050421D+02 E-N=-6.021815870409D+02 KE=-3.430956593442D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.989 15.498 106.391 -21.311 -1.514 37.614 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 -0.000020829 -0.000019028 0.000006976 2 6 0.000014763 0.000004105 -0.000017309 3 6 -0.000044359 -0.000064410 0.000026281 4 6 0.000057647 -0.000022037 -0.000007127 5 6 0.000034810 -0.000008767 -0.000034243 6 6 0.000002084 0.000026646 0.000001168 7 1 -0.000023899 -0.000021797 0.000009605 8 1 -0.000001469 -0.000001587 0.000009951 9 1 0.000006491 -0.000000411 -0.000000025 10 6 0.000107731 0.000026155 0.000006272 11 6 0.003024460 0.001186800 0.002955994 12 1 0.000014018 0.000005411 0.000007737 13 1 -0.000009329 0.000002657 -0.000005383 14 1 -0.000034505 0.000020902 -0.000007392 15 8 -0.003053659 -0.001211230 -0.002918704 16 16 0.000027822 0.000072512 -0.000060894 17 8 -0.000041712 0.000000475 0.000014243 18 1 -0.000021615 -0.000000742 0.000015444 19 1 -0.000038449 0.000004348 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053659 RMS 0.000823443 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 0.003805786 RMS 0.000441931 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 --- -0.03226 0.00495 0.00644 0.00847 0.01069 Eigenvalues --- 0.01470 0.01737 0.01865 0.02205 0.02265 Eigenvalues --- 0.02333 0.02586 0.02809 0.03047 0.03235 Eigenvalues --- 0.03391 0.05812 0.07249 0.07924 0.08734 Eigenvalues --- 0.09197 0.10341 0.10666 0.10942 0.11152 Eigenvalues --- 0.11188 0.13133 0.14766 0.14904 0.16297 Eigenvalues --- 0.17697 0.20884 0.25151 0.26237 0.26397 Eigenvalues --- 0.26595 0.27245 0.27460 0.27661 0.28041 Eigenvalues --- 0.30618 0.39851 0.40457 0.43117 0.44505 Eigenvalues --- 0.49124 0.59251 0.64501 0.68612 0.70957 Eigenvalues --- 0.81286 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.68909 -0.33069 0.30100 -0.26327 0.24424 R19 A29 R18 D35 A28 1 -0.16716 -0.14214 0.13823 0.11916 -0.10236 RFO step: Lambda0=2.950738455D-04 Lambda=-2.37412911D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03154270 RMS(Int)= 0.00065531 Iteration 2 RMS(Cart)= 0.00101007 RMS(Int)= 0.00016675 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00016675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55612 -0.00002 0.00000 0.00310 0.00310 2.55921 R2 2.74016 0.00001 0.00000 -0.00395 -0.00396 2.73621 R3 2.05980 0.00000 0.00000 0.00034 0.00034 2.06014 R4 2.76671 0.00001 0.00000 -0.00568 -0.00568 2.76103 R5 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R6 2.76696 0.00006 0.00000 -0.00976 -0.00976 2.75720 R7 2.57973 -0.00004 0.00000 0.01274 0.01274 2.59247 R8 2.76011 0.00005 0.00000 -0.00383 -0.00382 2.75629 R9 2.58226 0.00012 0.00000 0.00828 0.00828 2.59054 R10 2.55654 -0.00002 0.00000 0.00257 0.00257 2.55911 R11 2.06095 0.00001 0.00000 0.00006 0.00006 2.06101 R12 2.05531 0.00000 0.00000 0.00006 0.00006 2.05537 R13 2.04699 0.00001 0.00000 0.00349 0.00349 2.05048 R14 2.04372 0.00001 0.00000 0.00189 0.00189 2.04562 R15 2.04766 0.00002 0.00000 0.00051 0.00051 2.04817 R16 3.92805 0.00381 0.00000 -0.01064 -0.01063 3.91742 R17 2.04802 -0.00017 0.00000 0.00034 0.00034 2.04836 R18 2.73372 -0.00006 0.00000 0.01474 0.01474 2.74845 R19 4.15695 0.00067 0.00000 0.01119 0.01118 4.16813 R20 2.69057 0.00004 0.00000 0.00800 0.00800 2.69857 A1 2.10906 0.00001 0.00000 -0.00024 -0.00024 2.10882 A2 2.12243 -0.00001 0.00000 -0.00140 -0.00140 2.12103 A3 2.05169 0.00000 0.00000 0.00163 0.00164 2.05333 A4 2.12384 0.00001 0.00000 -0.00148 -0.00147 2.12237 A5 2.11954 -0.00001 0.00000 -0.00102 -0.00102 2.11852 A6 2.03965 0.00000 0.00000 0.00248 0.00247 2.04212 A7 2.04896 -0.00001 0.00000 0.00205 0.00205 2.05100 A8 2.10240 -0.00001 0.00000 0.00083 0.00080 2.10320 A9 2.12616 0.00003 0.00000 -0.00407 -0.00409 2.12207 A10 2.06026 -0.00002 0.00000 0.00222 0.00222 2.06248 A11 2.11259 0.00005 0.00000 -0.00310 -0.00312 2.10947 A12 2.10324 -0.00004 0.00000 -0.00010 -0.00012 2.10312 A13 2.12538 0.00001 0.00000 -0.00160 -0.00159 2.12378 A14 2.03992 0.00000 0.00000 0.00221 0.00220 2.04213 A15 2.11784 -0.00001 0.00000 -0.00062 -0.00062 2.11722 A16 2.09849 0.00000 0.00000 -0.00100 -0.00100 2.09749 A17 2.05661 0.00000 0.00000 0.00191 0.00191 2.05852 A18 2.12808 0.00000 0.00000 -0.00091 -0.00091 2.12718 A19 2.15648 0.00003 0.00000 -0.00914 -0.01000 2.14649 A20 2.13385 0.00001 0.00000 -0.00693 -0.00779 2.12606 A21 1.95283 -0.00004 0.00000 -0.00425 -0.00517 1.94766 A22 2.13315 -0.00004 0.00000 -0.00236 -0.00237 2.13078 A23 1.67929 0.00091 0.00000 -0.00631 -0.00631 1.67297 A24 2.16525 0.00007 0.00000 -0.00088 -0.00090 2.16435 A25 1.72415 -0.00011 0.00000 0.00563 0.00563 1.72977 A26 1.97626 0.00004 0.00000 0.00202 0.00200 1.97826 A27 2.14228 0.00005 0.00000 -0.01501 -0.01503 2.12725 A28 1.90003 0.00018 0.00000 -0.02653 -0.02651 1.87352 A29 2.27215 -0.00005 0.00000 -0.02661 -0.02661 2.24554 D1 -0.01780 0.00000 0.00000 -0.00277 -0.00277 -0.02058 D2 -3.13979 0.00001 0.00000 -0.00150 -0.00151 -3.14129 D3 3.12415 0.00000 0.00000 -0.00224 -0.00224 3.12192 D4 0.00217 0.00000 0.00000 -0.00097 -0.00097 0.00120 D5 0.00566 0.00000 0.00000 -0.00125 -0.00124 0.00441 D6 -3.13526 0.00000 0.00000 0.00010 0.00010 -3.13516 D7 -3.13628 0.00001 0.00000 -0.00176 -0.00176 -3.13805 D8 0.00599 0.00001 0.00000 -0.00042 -0.00042 0.00557 D9 0.00616 0.00000 0.00000 0.00528 0.00528 0.01144 D10 3.03555 0.00002 0.00000 -0.00666 -0.00668 3.02888 D11 3.12900 0.00000 0.00000 0.00403 0.00403 3.13303 D12 -0.12479 0.00002 0.00000 -0.00791 -0.00793 -0.13272 D13 0.01646 -0.00001 0.00000 -0.00386 -0.00386 0.01260 D14 3.03096 0.00000 0.00000 -0.01262 -0.01262 3.01834 D15 -3.01130 -0.00003 0.00000 0.00791 0.00790 -3.00341 D16 0.00320 -0.00002 0.00000 -0.00086 -0.00087 0.00233 D17 2.83497 -0.00001 0.00000 -0.06663 -0.06650 2.76847 D18 0.01811 -0.00001 0.00000 0.01440 0.01425 0.03235 D19 -0.42388 0.00001 0.00000 -0.07869 -0.07854 -0.50242 D20 3.04244 0.00001 0.00000 0.00234 0.00221 3.04465 D21 -0.02897 0.00002 0.00000 0.00012 0.00011 -0.02886 D22 3.12303 0.00002 0.00000 0.00096 0.00096 3.12398 D23 -3.04418 0.00000 0.00000 0.00907 0.00907 -3.03511 D24 0.10781 0.00000 0.00000 0.00991 0.00992 0.11773 D25 -2.92397 -0.00002 0.00000 0.02290 0.02289 -2.90109 D26 -1.10022 0.00045 0.00000 0.02480 0.02479 -1.07544 D27 0.36715 -0.00057 0.00000 0.03339 0.03339 0.40053 D28 0.08741 -0.00001 0.00000 0.01408 0.01408 0.10149 D29 1.91116 0.00046 0.00000 0.01598 0.01598 1.92714 D30 -2.90465 -0.00056 0.00000 0.02457 0.02458 -2.88007 D31 0.01822 -0.00001 0.00000 0.00250 0.00250 0.02073 D32 -3.12408 -0.00001 0.00000 0.00110 0.00110 -3.12297 D33 -3.13423 -0.00001 0.00000 0.00163 0.00163 -3.13260 D34 0.00665 -0.00001 0.00000 0.00023 0.00024 0.00689 D35 0.95831 -0.00005 0.00000 0.03397 0.03399 0.99230 D36 3.12293 0.00012 0.00000 0.03120 0.03119 -3.12906 D37 1.84570 -0.00010 0.00000 -0.02524 -0.02524 1.82046 D38 1.34519 0.00011 0.00000 -0.01254 -0.01254 1.33264 Item Value Threshold Converged? Maximum Force 0.003806 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.171331 0.001800 NO RMS Displacement 0.031430 0.001200 NO Predicted change in Energy= 2.880490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722049 -1.124280 -0.472527 2 6 0 1.576670 -1.549761 0.111547 3 6 0 0.594869 -0.609280 0.646618 4 6 0 0.885043 0.814703 0.516657 5 6 0 2.121712 1.207466 -0.149525 6 6 0 3.003876 0.289241 -0.610574 7 1 0 -1.226322 -0.489167 1.808107 8 1 0 3.462151 -1.827393 -0.855110 9 1 0 1.355625 -2.610773 0.220338 10 6 0 -0.615062 -1.056328 1.113799 11 6 0 -0.048526 1.757070 0.862546 12 1 0 2.311432 2.276648 -0.251249 13 1 0 3.934967 0.578630 -1.092565 14 1 0 0.050674 2.797792 0.576574 15 8 0 -1.468498 1.168457 -0.528344 16 16 0 -1.984812 -0.190562 -0.571029 17 8 0 -3.250094 -0.678617 -0.123684 18 1 0 -0.867327 -2.108908 1.128972 19 1 0 -0.864359 1.577271 1.553219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354278 0.000000 3 C 2.458171 1.461075 0.000000 4 C 2.848285 2.496628 1.459047 0.000000 5 C 2.429356 2.822681 2.503129 1.458565 0.000000 6 C 1.447939 2.437274 2.862025 2.456871 1.354222 7 H 4.603726 3.443827 2.163382 2.797460 4.233228 8 H 1.090179 2.136947 3.458366 3.937499 3.391901 9 H 2.134674 1.089239 2.183218 3.470322 3.911858 10 C 3.695586 2.460016 1.371876 2.471366 3.769706 11 C 4.214342 3.760371 2.461746 1.370855 2.456885 12 H 3.432766 3.913171 3.475821 2.182098 1.090639 13 H 2.180715 3.397278 3.948689 3.456496 2.138376 14 H 4.859989 4.630997 3.450969 2.152301 2.710268 15 O 4.777074 4.131733 2.966204 2.599293 3.610351 16 S 4.799590 3.872659 2.883183 3.229502 4.358404 17 O 5.998899 4.910384 3.921978 4.442904 5.693354 18 H 4.051902 2.705721 2.149319 3.463125 4.644055 19 H 4.925885 4.220826 2.780697 2.171722 3.457270 6 7 8 9 10 6 C 0.000000 7 H 4.934624 0.000000 8 H 2.179439 5.555660 0.000000 9 H 3.437619 3.699821 2.491530 0.000000 10 C 4.228562 1.085068 4.592909 2.664242 0.000000 11 C 3.693475 2.706819 5.303166 4.632723 2.880850 12 H 2.135036 4.940282 4.304876 5.002284 4.640739 13 H 1.087654 6.016062 2.463511 4.306856 5.314499 14 H 4.052597 3.735169 5.922856 5.575156 3.947917 15 O 4.558718 2.874956 5.778684 4.776900 2.893899 16 S 5.011865 2.514908 5.694675 4.200262 2.337608 17 O 6.347122 2.804169 6.849007 5.006418 2.935544 18 H 4.874768 1.792669 4.770767 2.453366 1.082494 19 H 4.615655 2.113327 6.009199 4.923882 2.681619 11 12 13 14 15 11 C 0.000000 12 H 2.660809 0.000000 13 H 4.591230 2.495385 0.000000 14 H 1.083846 2.463312 4.774771 0.000000 15 O 2.073008 3.948764 5.464767 2.486656 0.000000 16 S 3.098001 4.964584 5.992282 3.793475 1.454419 17 O 4.141891 6.299241 7.358295 4.844672 2.597983 18 H 3.960708 5.589511 5.934654 5.022308 3.721455 19 H 1.083947 3.718990 5.570547 1.811296 2.205679 16 17 18 19 16 S 0.000000 17 O 1.428024 0.000000 18 H 2.796217 3.048353 0.000000 19 H 2.982127 3.686837 3.710514 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 2.716947 -1.141419 -0.448516 2 6 0 1.562023 -1.555417 0.124916 3 6 0 0.582106 -0.605006 0.645705 4 6 0 0.885028 0.816088 0.513237 5 6 0 2.131851 1.196312 -0.141189 6 6 0 3.011526 0.269248 -0.589117 7 1 0 -1.250384 -0.465726 1.787109 8 1 0 3.455453 -1.851934 -0.820356 9 1 0 1.331352 -2.614190 0.235523 10 6 0 -0.636288 -1.040528 1.101645 11 6 0 -0.044623 1.767238 0.845365 12 1 0 2.331190 2.263533 -0.245098 13 1 0 3.950002 0.549274 -1.062234 14 1 0 0.065947 2.805975 0.556363 15 8 0 -1.454299 1.184324 -0.558338 16 16 0 -1.980976 -0.170708 -0.601187 17 8 0 -3.254831 -0.646876 -0.165514 18 1 0 -0.897108 -2.091000 1.118271 19 1 0 -0.869207 1.596722 1.527954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0162753 0.6918961 0.5925371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4442499226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts opt+freq frozen DA product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005319 0.002088 0.002777 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372841115274E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9999 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 0.000189111 0.000214926 -0.000094810 2 6 -0.000259829 0.000094881 0.000257258 3 6 0.001172491 0.000465024 -0.000427315 4 6 0.000404373 -0.000607838 -0.000201213 5 6 -0.000194343 0.000056306 0.000147528 6 6 0.000055205 -0.000258977 -0.000018681 7 1 0.000080201 0.000021869 0.000327213 8 1 -0.000003363 -0.000001213 -0.000008818 9 1 0.000000067 -0.000004979 -0.000007902 10 6 -0.001106221 -0.000233874 -0.000158513 11 6 -0.000707490 0.000195551 -0.000224594 12 1 0.000000092 0.000001834 -0.000003380 13 1 0.000002363 0.000001898 -0.000006285 14 1 -0.000013401 0.000009382 -0.000022539 15 8 0.000553167 0.000711261 0.000371695 16 16 -0.000081476 -0.000371026 -0.000380426 17 8 -0.000213037 -0.000087536 0.000148960 18 1 0.000098112 -0.000223151 0.000222104 19 1 0.000023979 0.000015662 0.000079718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172491 RMS 0.000328523 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 0.001093261 RMS 0.000206071 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 --- -0.03722 0.00522 0.00643 0.00846 0.01069 Eigenvalues --- 0.01480 0.01755 0.01872 0.02207 0.02275 Eigenvalues --- 0.02351 0.02752 0.02819 0.03045 0.03215 Eigenvalues --- 0.03389 0.05810 0.07247 0.07923 0.08733 Eigenvalues --- 0.09193 0.10341 0.10665 0.10942 0.11152 Eigenvalues --- 0.11187 0.13150 0.14766 0.14904 0.16297 Eigenvalues --- 0.17701 0.20882 0.25149 0.26237 0.26397 Eigenvalues --- 0.26595 0.27245 0.27460 0.27661 0.28041 Eigenvalues --- 0.30612 0.39846 0.40456 0.43115 0.44500 Eigenvalues --- 0.49120 0.59233 0.64501 0.68604 0.70957 Eigenvalues --- 0.81175 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.67693 -0.33845 0.29648 -0.27501 0.24495 R19 A29 R18 D35 R7 1 -0.15446 -0.14665 0.14306 0.12339 0.10749 RFO step: Lambda0=9.675475277D-06 Lambda=-9.33902244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435613 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00015 0.00000 -0.00008 -0.00008 2.55914 R2 2.73621 -0.00022 0.00000 0.00016 0.00016 2.73637 R3 2.06014 0.00000 0.00000 -0.00005 -0.00005 2.06009 R4 2.76103 -0.00020 0.00000 0.00014 0.00014 2.76117 R5 2.05836 0.00000 0.00000 0.00003 0.00003 2.05839 R6 2.75720 -0.00013 0.00000 0.00077 0.00077 2.75797 R7 2.59247 0.00109 0.00000 -0.00026 -0.00026 2.59221 R8 2.75629 -0.00012 0.00000 0.00032 0.00032 2.75661 R9 2.59054 0.00062 0.00000 -0.00069 -0.00069 2.58985 R10 2.55911 0.00011 0.00000 -0.00012 -0.00012 2.55899 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06100 R12 2.05537 0.00001 0.00000 0.00003 0.00003 2.05540 R13 2.05048 0.00018 0.00000 -0.00006 -0.00006 2.05042 R14 2.04562 0.00020 0.00000 0.00018 0.00018 2.04579 R15 2.04817 0.00001 0.00000 -0.00015 -0.00015 2.04802 R16 3.91742 -0.00034 0.00000 0.00883 0.00883 3.92625 R17 2.04836 0.00005 0.00000 -0.00007 -0.00007 2.04829 R18 2.74845 0.00054 0.00000 -0.00118 -0.00118 2.74728 R19 4.16813 -0.00001 0.00000 0.00377 0.00377 4.17190 R20 2.69857 0.00027 0.00000 -0.00043 -0.00043 2.69814 A1 2.10882 -0.00004 0.00000 -0.00005 -0.00005 2.10877 A2 2.12103 0.00002 0.00000 0.00008 0.00008 2.12111 A3 2.05333 0.00002 0.00000 -0.00003 -0.00003 2.05330 A4 2.12237 0.00004 0.00000 0.00015 0.00015 2.12252 A5 2.11852 -0.00003 0.00000 -0.00006 -0.00006 2.11845 A6 2.04212 -0.00002 0.00000 -0.00008 -0.00008 2.04204 A7 2.05100 0.00001 0.00000 -0.00007 -0.00007 2.05094 A8 2.10320 -0.00015 0.00000 -0.00021 -0.00022 2.10298 A9 2.12207 0.00016 0.00000 0.00059 0.00059 2.12266 A10 2.06248 0.00000 0.00000 -0.00026 -0.00026 2.06222 A11 2.10947 0.00026 0.00000 0.00081 0.00081 2.11028 A12 2.10312 -0.00024 0.00000 -0.00017 -0.00017 2.10295 A13 2.12378 0.00004 0.00000 0.00011 0.00011 2.12389 A14 2.04213 -0.00002 0.00000 -0.00013 -0.00013 2.04200 A15 2.11722 -0.00002 0.00000 0.00003 0.00003 2.11725 A16 2.09749 -0.00004 0.00000 0.00012 0.00012 2.09761 A17 2.05852 0.00002 0.00000 -0.00011 -0.00011 2.05841 A18 2.12718 0.00002 0.00000 0.00000 0.00000 2.12717 A19 2.14649 -0.00012 0.00000 0.00019 0.00019 2.14668 A20 2.12606 -0.00007 0.00000 0.00035 0.00035 2.12641 A21 1.94766 0.00003 0.00000 0.00054 0.00054 1.94820 A22 2.13078 -0.00002 0.00000 0.00052 0.00052 2.13130 A23 1.67297 0.00042 0.00000 0.00028 0.00028 1.67325 A24 2.16435 -0.00007 0.00000 -0.00003 -0.00003 2.16432 A25 1.72977 -0.00041 0.00000 -0.00136 -0.00136 1.72841 A26 1.97826 0.00006 0.00000 -0.00005 -0.00005 1.97821 A27 2.12725 0.00033 0.00000 0.00132 0.00132 2.12856 A28 1.87352 0.00024 0.00000 0.00295 0.00295 1.87647 A29 2.24554 -0.00004 0.00000 0.00174 0.00174 2.24728 D1 -0.02058 0.00004 0.00000 0.00051 0.00051 -0.02007 D2 -3.14129 0.00005 0.00000 -0.00003 -0.00003 -3.14132 D3 3.12192 0.00001 0.00000 0.00047 0.00047 3.12239 D4 0.00120 0.00002 0.00000 -0.00007 -0.00007 0.00113 D5 0.00441 -0.00002 0.00000 0.00048 0.00048 0.00490 D6 -3.13516 -0.00003 0.00000 0.00038 0.00038 -3.13478 D7 -3.13805 0.00001 0.00000 0.00052 0.00052 -3.13752 D8 0.00557 0.00000 0.00000 0.00042 0.00042 0.00599 D9 0.01144 -0.00001 0.00000 -0.00158 -0.00158 0.00986 D10 3.02888 0.00012 0.00000 0.00127 0.00127 3.03015 D11 3.13303 -0.00002 0.00000 -0.00107 -0.00107 3.13197 D12 -0.13272 0.00011 0.00000 0.00179 0.00179 -0.13093 D13 0.01260 -0.00004 0.00000 0.00166 0.00166 0.01426 D14 3.01834 0.00003 0.00000 0.00479 0.00479 3.02313 D15 -3.00341 -0.00015 0.00000 -0.00116 -0.00116 -3.00457 D16 0.00233 -0.00009 0.00000 0.00196 0.00196 0.00429 D17 2.76847 -0.00031 0.00000 0.00479 0.00479 2.77326 D18 0.03235 0.00017 0.00000 0.00132 0.00132 0.03367 D19 -0.50242 -0.00018 0.00000 0.00771 0.00771 -0.49471 D20 3.04465 0.00030 0.00000 0.00424 0.00424 3.04889 D21 -0.02886 0.00006 0.00000 -0.00076 -0.00076 -0.02962 D22 3.12398 0.00004 0.00000 -0.00086 -0.00086 3.12313 D23 -3.03511 -0.00004 0.00000 -0.00395 -0.00395 -3.03906 D24 0.11773 -0.00006 0.00000 -0.00405 -0.00405 0.11368 D25 -2.90109 -0.00020 0.00000 -0.00331 -0.00332 -2.90440 D26 -1.07544 -0.00042 0.00000 -0.00463 -0.00463 -1.08007 D27 0.40053 0.00003 0.00000 -0.00693 -0.00693 0.39361 D28 0.10149 -0.00011 0.00000 -0.00012 -0.00012 0.10137 D29 1.92714 -0.00033 0.00000 -0.00144 -0.00144 1.92570 D30 -2.88007 0.00012 0.00000 -0.00374 -0.00373 -2.88381 D31 0.02073 -0.00004 0.00000 -0.00034 -0.00034 0.02039 D32 -3.12297 -0.00003 0.00000 -0.00023 -0.00023 -3.12320 D33 -3.13260 -0.00001 0.00000 -0.00023 -0.00023 -3.13283 D34 0.00689 0.00000 0.00000 -0.00012 -0.00012 0.00676 D35 0.99230 0.00000 0.00000 -0.00363 -0.00363 0.98866 D36 -3.12906 -0.00001 0.00000 -0.00333 -0.00333 -3.13240 D37 1.82046 -0.00005 0.00000 -0.00215 -0.00216 1.81830 D38 1.33264 -0.00009 0.00000 -0.00280 -0.00280 1.32985 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.015714 0.001800 NO RMS Displacement 0.004366 0.001200 NO Predicted change in Energy= 1.694370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722748 -1.124715 -0.472027 2 6 0 1.578194 -1.550514 0.113332 3 6 0 0.595275 -0.610375 0.647153 4 6 0 0.884542 0.814121 0.516210 5 6 0 2.120513 1.207000 -0.151571 6 6 0 3.002991 0.288994 -0.612269 7 1 0 -1.226750 -0.489190 1.807145 8 1 0 3.463398 -1.827535 -0.854019 9 1 0 1.358352 -2.611624 0.223743 10 6 0 -0.613043 -1.058640 1.116931 11 6 0 -0.046947 1.756685 0.865697 12 1 0 2.309212 2.276219 -0.254776 13 1 0 3.933355 0.578580 -1.095576 14 1 0 0.052577 2.797930 0.582049 15 8 0 -1.472669 1.173679 -0.528641 16 16 0 -1.989112 -0.184349 -0.579344 17 8 0 -3.251932 -0.677746 -0.131633 18 1 0 -0.863027 -2.111791 1.136399 19 1 0 -0.863608 1.575483 1.554967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.458302 1.461148 0.000000 4 C 2.848630 2.496990 1.459455 0.000000 5 C 2.429459 2.822794 2.503430 1.458736 0.000000 6 C 1.448024 2.437280 2.862184 2.457041 1.354159 7 H 4.604025 3.444288 2.163341 2.796906 4.232942 8 H 1.090154 2.136938 3.458485 3.937813 3.391928 9 H 2.134613 1.089255 2.183246 3.470700 3.911987 10 C 3.695491 2.459810 1.371738 2.472015 3.770218 11 C 4.214639 3.760944 2.462353 1.370490 2.456597 12 H 3.432865 3.913282 3.476130 2.182163 1.090637 13 H 2.180733 3.397247 3.948860 3.456674 2.138330 14 H 4.860867 4.632080 3.451855 2.152208 2.710280 15 O 4.784072 4.140183 2.973505 2.603352 3.613066 16 S 4.805979 3.882251 2.892205 3.233430 4.359800 17 O 6.001037 4.914452 3.925818 4.444748 5.693490 18 H 4.052053 2.705781 2.149478 3.464042 4.644862 19 H 4.925619 4.220493 2.780367 2.171340 3.457315 6 7 8 9 10 6 C 0.000000 7 H 4.934556 0.000000 8 H 2.179475 5.556118 0.000000 9 H 3.437635 3.700627 2.491503 0.000000 10 C 4.228705 1.085037 4.592734 2.663821 0.000000 11 C 3.693322 2.705959 5.303450 4.633476 2.882644 12 H 2.134993 4.939841 4.304885 5.002412 4.641383 13 H 1.087669 6.016029 2.463453 4.306814 5.314641 14 H 4.052913 3.733992 5.923759 5.576442 3.949972 15 O 4.563024 2.877760 5.786010 4.786364 2.903466 16 S 5.014602 2.523778 5.701348 4.212141 2.352722 17 O 6.347413 2.809942 6.851242 5.012075 2.944100 18 H 4.875212 1.793050 4.770798 2.453018 1.082588 19 H 4.615469 2.111478 6.008887 4.923528 2.682026 11 12 13 14 15 11 C 0.000000 12 H 2.660237 0.000000 13 H 4.591006 2.495349 0.000000 14 H 1.083768 2.462694 4.774975 0.000000 15 O 2.077681 3.948825 5.468149 2.489618 0.000000 16 S 3.102864 4.963399 5.993678 3.796224 1.453797 17 O 4.146450 6.298206 7.357710 4.848654 2.598301 18 H 3.962874 5.590447 5.935072 5.025036 3.733407 19 H 1.083911 3.719273 5.570463 1.811172 2.207674 16 17 18 19 16 S 0.000000 17 O 1.427795 0.000000 18 H 2.815470 3.061251 0.000000 19 H 2.986478 3.691307 3.710954 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 2.719607 -1.138347 -0.452108 2 6 0 1.567041 -1.555177 0.123910 3 6 0 0.585427 -0.607285 0.646297 4 6 0 0.885103 0.814957 0.514275 5 6 0 2.129616 1.198058 -0.143243 6 6 0 3.010275 0.273142 -0.593484 7 1 0 -1.246247 -0.471233 1.789323 8 1 0 3.459127 -1.846955 -0.825500 9 1 0 1.339328 -2.614547 0.235085 10 6 0 -0.629994 -1.046478 1.106218 11 6 0 -0.043393 1.764450 0.852799 12 1 0 2.326176 2.265756 -0.247518 13 1 0 3.946854 0.555419 -1.069050 14 1 0 0.065456 2.804269 0.567350 15 8 0 -1.460129 1.186945 -0.552941 16 16 0 -1.984885 -0.167849 -0.604800 17 8 0 -3.254897 -0.651879 -0.167323 18 1 0 -0.886969 -2.097936 1.126159 19 1 0 -0.867446 1.590369 1.535072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0103682 0.6905874 0.5918082 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2889879941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts opt+freq frozen DA product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001111 -0.000391 -0.000495 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372746043394E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9999 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 -0.000032358 -0.000038102 0.000016052 2 6 0.000047849 -0.000019178 -0.000046504 3 6 -0.000191403 -0.000080461 0.000051063 4 6 -0.000071234 0.000126714 0.000034108 5 6 0.000035131 -0.000010085 -0.000029222 6 6 -0.000008884 0.000047368 0.000002516 7 1 -0.000034146 -0.000008678 -0.000073579 8 1 0.000001264 -0.000000101 0.000001038 9 1 -0.000000657 0.000000588 0.000001026 10 6 0.000179574 0.000050142 0.000035230 11 6 0.000161025 -0.000027624 0.000065743 12 1 -0.000000067 0.000000234 0.000000332 13 1 -0.000000240 -0.000000480 0.000000971 14 1 0.000005269 -0.000000319 0.000003046 15 8 -0.000125290 -0.000125559 -0.000083877 16 16 0.000064973 0.000030826 0.000132806 17 8 0.000019421 0.000013054 -0.000041041 18 1 -0.000038956 0.000047032 -0.000048767 19 1 -0.000011272 -0.000005372 -0.000020941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191403 RMS 0.000062697 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 0.000216753 RMS 0.000059716 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 --- -0.04456 0.00509 0.00661 0.00841 0.01069 Eigenvalues --- 0.01479 0.01751 0.01894 0.02222 0.02278 Eigenvalues --- 0.02379 0.02792 0.02866 0.03042 0.03227 Eigenvalues --- 0.03402 0.05853 0.07261 0.07917 0.08740 Eigenvalues --- 0.09258 0.10344 0.10667 0.10942 0.11153 Eigenvalues --- 0.11187 0.13226 0.14766 0.14904 0.16323 Eigenvalues --- 0.17813 0.20887 0.25185 0.26237 0.26396 Eigenvalues --- 0.26595 0.27247 0.27460 0.27660 0.28041 Eigenvalues --- 0.30588 0.39877 0.40460 0.43180 0.44531 Eigenvalues --- 0.49174 0.59406 0.64501 0.68617 0.70966 Eigenvalues --- 0.81819 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.68780 -0.33275 0.30225 -0.27078 0.24792 R19 R18 A29 D35 R7 1 -0.15967 0.13995 -0.13696 0.11699 0.10873 RFO step: Lambda0=1.582122041D-07 Lambda=-8.49877748D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101066 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 -0.00002 0.00000 0.00005 0.00005 2.55919 R2 2.73637 0.00005 0.00000 -0.00006 -0.00006 2.73631 R3 2.06009 0.00000 0.00000 0.00002 0.00002 2.06011 R4 2.76117 0.00004 0.00000 -0.00010 -0.00010 2.76107 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75797 0.00001 0.00000 -0.00018 -0.00018 2.75779 R7 2.59221 -0.00015 0.00000 0.00024 0.00024 2.59245 R8 2.75661 0.00002 0.00000 -0.00007 -0.00007 2.75654 R9 2.58985 -0.00014 0.00000 0.00013 0.00013 2.58998 R10 2.55899 -0.00002 0.00000 0.00004 0.00004 2.55903 R11 2.06100 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05042 -0.00003 0.00000 0.00008 0.00008 2.05050 R14 2.04579 -0.00004 0.00000 0.00000 0.00000 2.04580 R15 2.04802 0.00000 0.00000 0.00003 0.00003 2.04805 R16 3.92625 0.00005 0.00000 -0.00053 -0.00053 3.92571 R17 2.04829 -0.00001 0.00000 0.00002 0.00002 2.04832 R18 2.74728 -0.00007 0.00000 0.00034 0.00034 2.74762 R19 4.17190 0.00000 0.00000 -0.00079 -0.00079 4.17111 R20 2.69814 -0.00003 0.00000 0.00017 0.00017 2.69831 A1 2.10877 0.00001 0.00000 0.00001 0.00001 2.10878 A2 2.12111 0.00000 0.00000 -0.00003 -0.00003 2.12109 A3 2.05330 -0.00001 0.00000 0.00002 0.00002 2.05331 A4 2.12252 -0.00002 0.00000 -0.00005 -0.00005 2.12247 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04204 0.00001 0.00000 0.00004 0.00004 2.04209 A7 2.05094 0.00000 0.00000 0.00005 0.00005 2.05099 A8 2.10298 0.00006 0.00000 0.00008 0.00008 2.10306 A9 2.12266 -0.00007 0.00000 -0.00018 -0.00018 2.12247 A10 2.06222 0.00001 0.00000 0.00004 0.00004 2.06226 A11 2.11028 -0.00013 0.00000 -0.00014 -0.00014 2.11013 A12 2.10295 0.00011 0.00000 0.00006 0.00006 2.10301 A13 2.12389 -0.00002 0.00000 -0.00004 -0.00004 2.12385 A14 2.04200 0.00001 0.00000 0.00004 0.00004 2.04203 A15 2.11725 0.00001 0.00000 0.00000 0.00000 2.11725 A16 2.09761 0.00001 0.00000 -0.00002 -0.00002 2.09759 A17 2.05841 0.00000 0.00000 0.00003 0.00003 2.05843 A18 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12716 A19 2.14668 0.00004 0.00000 -0.00005 -0.00005 2.14663 A20 2.12641 0.00003 0.00000 -0.00004 -0.00004 2.12637 A21 1.94820 -0.00003 0.00000 -0.00025 -0.00025 1.94794 A22 2.13130 0.00001 0.00000 -0.00012 -0.00012 2.13118 A23 1.67325 -0.00022 0.00000 -0.00035 -0.00035 1.67290 A24 2.16432 0.00003 0.00000 0.00006 0.00006 2.16438 A25 1.72841 0.00018 0.00000 0.00068 0.00068 1.72910 A26 1.97821 -0.00003 0.00000 0.00004 0.00004 1.97826 A27 2.12856 -0.00015 0.00000 -0.00033 -0.00033 2.12824 A28 1.87647 -0.00011 0.00000 -0.00011 -0.00011 1.87635 A29 2.24728 0.00001 0.00000 -0.00041 -0.00041 2.24687 D1 -0.02007 -0.00001 0.00000 -0.00013 -0.00013 -0.02019 D2 -3.14132 -0.00002 0.00000 -0.00009 -0.00009 -3.14141 D3 3.12239 0.00000 0.00000 -0.00009 -0.00009 3.12230 D4 0.00113 -0.00001 0.00000 -0.00005 -0.00005 0.00108 D5 0.00490 0.00001 0.00000 0.00007 0.00007 0.00497 D6 -3.13478 0.00001 0.00000 0.00015 0.00015 -3.13463 D7 -3.13752 -0.00001 0.00000 0.00003 0.00003 -3.13749 D8 0.00599 0.00000 0.00000 0.00011 0.00011 0.00610 D9 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D10 3.03015 -0.00005 0.00000 -0.00048 -0.00048 3.02966 D11 3.13197 0.00001 0.00000 -0.00003 -0.00003 3.13193 D12 -0.13093 -0.00004 0.00000 -0.00052 -0.00052 -0.13145 D13 0.01426 0.00002 0.00000 0.00017 0.00017 0.01444 D14 3.02313 0.00000 0.00000 -0.00021 -0.00021 3.02292 D15 -3.00457 0.00006 0.00000 0.00065 0.00065 -3.00392 D16 0.00429 0.00004 0.00000 0.00026 0.00026 0.00456 D17 2.77326 0.00009 0.00000 -0.00121 -0.00121 2.77205 D18 0.03367 -0.00004 0.00000 -0.00008 -0.00008 0.03359 D19 -0.49471 0.00004 0.00000 -0.00169 -0.00169 -0.49640 D20 3.04889 -0.00008 0.00000 -0.00057 -0.00057 3.04832 D21 -0.02962 -0.00003 0.00000 -0.00024 -0.00024 -0.02985 D22 3.12313 -0.00002 0.00000 -0.00026 -0.00026 3.12287 D23 -3.03906 0.00001 0.00000 0.00016 0.00016 -3.03890 D24 0.11368 0.00002 0.00000 0.00014 0.00014 0.11382 D25 -2.90440 0.00009 0.00000 0.00055 0.00055 -2.90385 D26 -1.08007 0.00017 0.00000 0.00110 0.00111 -1.07896 D27 0.39361 0.00000 0.00000 0.00066 0.00066 0.39427 D28 0.10137 0.00006 0.00000 0.00016 0.00016 0.10153 D29 1.92570 0.00014 0.00000 0.00071 0.00071 1.92642 D30 -2.88381 -0.00003 0.00000 0.00027 0.00027 -2.88354 D31 0.02039 0.00001 0.00000 0.00011 0.00011 0.02050 D32 -3.12320 0.00001 0.00000 0.00004 0.00004 -3.12316 D33 -3.13283 0.00000 0.00000 0.00014 0.00014 -3.13270 D34 0.00676 0.00000 0.00000 0.00006 0.00006 0.00682 D35 0.98866 -0.00001 0.00000 -0.00049 -0.00049 0.98818 D36 -3.13240 -0.00001 0.00000 -0.00054 -0.00054 -3.13294 D37 1.81830 0.00003 0.00000 0.00256 0.00256 1.82087 D38 1.32985 0.00004 0.00000 0.00236 0.00236 1.33221 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003539 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-3.458320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722524 -1.124660 -0.472060 2 6 0 1.577760 -1.550278 0.113081 3 6 0 0.595098 -0.609959 0.646911 4 6 0 0.884733 0.814395 0.516286 5 6 0 2.120741 1.207126 -0.151432 6 6 0 3.003090 0.288970 -0.612140 7 1 0 -1.226952 -0.488755 1.807089 8 1 0 3.463065 -1.827629 -0.854010 9 1 0 1.357633 -2.611348 0.223297 10 6 0 -0.613783 -1.057808 1.116003 11 6 0 -0.046818 1.757038 0.865671 12 1 0 2.309613 2.276318 -0.254626 13 1 0 3.933528 0.578422 -1.095388 14 1 0 0.052771 2.798223 0.581775 15 8 0 -1.472391 1.172566 -0.527785 16 16 0 -1.987637 -0.186147 -0.577472 17 8 0 -3.251143 -0.679444 -0.131309 18 1 0 -0.864351 -2.110835 1.134790 19 1 0 -0.863412 1.576017 1.555086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458243 1.461095 0.000000 4 C 2.848550 2.496905 1.459361 0.000000 5 C 2.429438 2.822777 2.503345 1.458699 0.000000 6 C 1.447994 2.437282 2.862117 2.457002 1.354180 7 H 4.604048 3.444256 2.163462 2.797067 4.233068 8 H 1.090162 2.136953 3.458428 3.937741 3.391930 9 H 2.134641 1.089254 2.183225 3.470619 3.911969 10 C 3.695586 2.459926 1.371863 2.471913 3.770138 11 C 4.214613 3.760848 2.462231 1.370559 2.456668 12 H 3.432844 3.913266 3.476050 2.182157 1.090639 13 H 2.180724 3.397264 3.948794 3.456635 2.138344 14 H 4.860778 4.631924 3.451675 2.152214 2.710292 15 O 4.783060 4.138599 2.971837 2.602768 3.612954 16 S 4.803908 3.879403 2.889506 3.232321 4.359070 17 O 5.999919 4.912879 3.924796 4.444818 5.693566 18 H 4.052183 2.705923 2.149569 3.463930 4.644783 19 H 4.925639 4.220476 2.780382 2.171447 3.457377 6 7 8 9 10 6 C 0.000000 7 H 4.934651 0.000000 8 H 2.179465 5.556105 0.000000 9 H 3.437634 3.700524 2.491516 0.000000 10 C 4.228719 1.085080 4.592850 2.663999 0.000000 11 C 3.693385 2.706024 5.303435 4.633349 2.882269 12 H 2.135013 4.939999 4.304892 5.002395 4.641257 13 H 1.087669 6.016128 2.463470 4.306832 5.314653 14 H 4.052921 3.734074 5.923690 5.576256 3.949516 15 O 4.562651 2.876085 5.785008 4.784471 2.900658 16 S 5.013411 2.521179 5.699219 4.208760 2.348430 17 O 6.347004 2.809110 6.849907 5.009872 2.941873 18 H 4.875237 1.792933 4.770961 2.453273 1.082590 19 H 4.615539 2.111623 6.008907 4.923488 2.681818 11 12 13 14 15 11 C 0.000000 12 H 2.660354 0.000000 13 H 4.591083 2.495362 0.000000 14 H 1.083781 2.462781 4.775004 0.000000 15 O 2.077399 3.949232 5.468010 2.489980 0.000000 16 S 3.102484 4.963297 5.992745 3.796522 1.453977 17 O 4.147061 6.298710 7.357389 4.849589 2.598287 18 H 3.962477 5.590316 5.935102 5.024519 3.730227 19 H 1.083922 3.719350 5.570533 1.811219 2.207256 16 17 18 19 16 S 0.000000 17 O 1.427884 0.000000 18 H 2.810344 3.057558 0.000000 19 H 2.986120 3.692194 3.710732 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 2.718621 -1.139711 -0.450818 2 6 0 1.565448 -1.555297 0.124947 3 6 0 0.584451 -0.606297 0.646335 4 6 0 0.885307 0.815537 0.513651 5 6 0 2.130263 1.197315 -0.143718 6 6 0 3.010423 0.271431 -0.593006 7 1 0 -1.247517 -0.468365 1.788891 8 1 0 3.457756 -1.849153 -0.823412 9 1 0 1.336841 -2.614417 0.236655 10 6 0 -0.631901 -1.044064 1.105528 11 6 0 -0.042833 1.765870 0.851076 12 1 0 2.327608 2.264799 -0.248726 13 1 0 3.947370 0.552705 -1.068443 14 1 0 0.066736 2.805353 0.564628 15 8 0 -1.459330 1.186613 -0.553766 16 16 0 -1.983627 -0.168623 -0.603731 17 8 0 -3.254705 -0.651532 -0.167827 18 1 0 -0.890032 -2.095240 1.125498 19 1 0 -0.867118 1.592936 1.533377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113338 0.6909562 0.5920028 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3226810874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts opt+freq frozen DA product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000449 0.000086 0.000164 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776963616E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9999 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 0.000005338 0.000006477 -0.000002374 2 6 -0.000009912 0.000002715 0.000004407 3 6 0.000044712 0.000012226 -0.000003093 4 6 0.000015295 -0.000013959 0.000005818 5 6 -0.000005405 0.000001730 0.000004176 6 6 0.000000134 -0.000007156 -0.000003145 7 1 0.000007444 -0.000002155 0.000020167 8 1 -0.000000213 -0.000000192 -0.000000562 9 1 0.000000304 -0.000000171 0.000000259 10 6 -0.000034251 -0.000004991 -0.000010377 11 6 -0.000033712 -0.000003191 -0.000028650 12 1 0.000001635 0.000000117 0.000002718 13 1 0.000000453 0.000000123 0.000000614 14 1 -0.000002437 0.000000425 -0.000000997 15 8 0.000024417 0.000022768 0.000014827 16 16 -0.000011893 -0.000005440 -0.000016254 17 8 -0.000009220 -0.000002154 0.000004105 18 1 0.000003137 -0.000008367 0.000005001 19 1 0.000004174 0.000001195 0.000003360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044712 RMS 0.000012356 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 0.000052317 RMS 0.000012308 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 --- -0.04632 0.00306 0.00629 0.00856 0.01068 Eigenvalues --- 0.01479 0.01741 0.01876 0.02213 0.02275 Eigenvalues --- 0.02361 0.02757 0.02799 0.03042 0.03217 Eigenvalues --- 0.03396 0.05849 0.07273 0.07927 0.08748 Eigenvalues --- 0.09312 0.10345 0.10667 0.10942 0.11153 Eigenvalues --- 0.11187 0.13232 0.14766 0.14905 0.16336 Eigenvalues --- 0.17859 0.20911 0.25235 0.26237 0.26397 Eigenvalues --- 0.26595 0.27248 0.27460 0.27660 0.28041 Eigenvalues --- 0.30661 0.39898 0.40464 0.43266 0.44560 Eigenvalues --- 0.49235 0.59603 0.64501 0.68622 0.70977 Eigenvalues --- 0.82378 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69616 -0.33129 0.30493 -0.26498 0.24358 R19 R18 A29 R7 R9 1 -0.18847 0.13744 -0.12673 0.10874 0.10078 RFO step: Lambda0=1.069106352D-08 Lambda=-3.27975686D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027904 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 -0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 -0.00001 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75779 0.00000 0.00000 0.00006 0.00006 2.75786 R7 2.59245 0.00003 0.00000 -0.00005 -0.00005 2.59240 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R9 2.58998 0.00002 0.00000 -0.00006 -0.00006 2.58992 R10 2.55903 0.00000 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00001 0.00000 -0.00002 -0.00002 2.05049 R14 2.04580 0.00001 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92571 -0.00001 0.00000 0.00036 0.00036 3.92608 R17 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 R18 2.74762 0.00001 0.00000 -0.00011 -0.00011 2.74751 R19 4.17111 -0.00001 0.00000 -0.00007 -0.00007 4.17104 R20 2.69831 0.00001 0.00000 -0.00004 -0.00004 2.69826 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05097 A8 2.10306 -0.00001 0.00000 -0.00003 -0.00003 2.10303 A9 2.12247 0.00001 0.00000 0.00005 0.00005 2.12252 A10 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06224 A11 2.11013 0.00003 0.00000 0.00004 0.00004 2.11017 A12 2.10301 -0.00002 0.00000 -0.00002 -0.00002 2.10298 A13 2.12385 0.00000 0.00000 0.00002 0.00002 2.12387 A14 2.04203 0.00000 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 -0.00001 0.00000 0.00001 0.00001 2.14664 A20 2.12637 0.00000 0.00000 0.00002 0.00002 2.12639 A21 1.94794 0.00000 0.00000 0.00005 0.00005 1.94799 A22 2.13118 -0.00001 0.00000 0.00003 0.00003 2.13122 A23 1.67290 0.00005 0.00000 0.00022 0.00022 1.67311 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72910 -0.00004 0.00000 -0.00009 -0.00009 1.72900 A26 1.97826 0.00001 0.00000 -0.00002 -0.00002 1.97823 A27 2.12824 0.00004 0.00000 0.00003 0.00003 2.12827 A28 1.87635 0.00002 0.00000 0.00000 0.00000 1.87635 A29 2.24687 0.00000 0.00000 0.00015 0.00015 2.24702 D1 -0.02019 0.00000 0.00000 0.00007 0.00007 -0.02012 D2 -3.14141 0.00000 0.00000 0.00008 0.00008 -3.14133 D3 3.12230 0.00000 0.00000 0.00004 0.00004 3.12234 D4 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D5 0.00497 0.00000 0.00000 -0.00011 -0.00011 0.00485 D6 -3.13463 0.00000 0.00000 -0.00017 -0.00017 -3.13480 D7 -3.13749 0.00000 0.00000 -0.00008 -0.00008 -3.13758 D8 0.00610 0.00000 0.00000 -0.00014 -0.00014 0.00596 D9 0.00986 0.00000 0.00000 0.00016 0.00016 0.01002 D10 3.02966 0.00001 0.00000 0.00016 0.00016 3.02982 D11 3.13193 0.00000 0.00000 0.00015 0.00015 3.13209 D12 -0.13145 0.00001 0.00000 0.00015 0.00015 -0.13130 D13 0.01444 -0.00001 0.00000 -0.00034 -0.00034 0.01410 D14 3.02292 -0.00001 0.00000 -0.00038 -0.00038 3.02254 D15 -3.00392 -0.00001 0.00000 -0.00033 -0.00033 -3.00426 D16 0.00456 -0.00001 0.00000 -0.00037 -0.00037 0.00419 D17 2.77205 -0.00002 0.00000 0.00025 0.00025 2.77230 D18 0.03359 0.00000 0.00000 -0.00001 -0.00001 0.03358 D19 -0.49640 -0.00002 0.00000 0.00024 0.00024 -0.49616 D20 3.04832 0.00001 0.00000 -0.00002 -0.00002 3.04830 D21 -0.02985 0.00001 0.00000 0.00031 0.00031 -0.02954 D22 3.12287 0.00001 0.00000 0.00033 0.00033 3.12320 D23 -3.03890 0.00000 0.00000 0.00034 0.00034 -3.03856 D24 0.11382 0.00000 0.00000 0.00037 0.00037 0.11419 D25 -2.90385 -0.00001 0.00000 0.00002 0.00002 -2.90384 D26 -1.07896 -0.00003 0.00000 0.00006 0.00006 -1.07891 D27 0.39427 0.00001 0.00000 -0.00004 -0.00004 0.39423 D28 0.10153 -0.00001 0.00000 -0.00002 -0.00002 0.10150 D29 1.92642 -0.00002 0.00000 0.00002 0.00002 1.92643 D30 -2.88354 0.00001 0.00000 -0.00008 -0.00008 -2.88362 D31 0.02050 0.00000 0.00000 -0.00008 -0.00008 0.02042 D32 -3.12316 0.00000 0.00000 -0.00003 -0.00003 -3.12319 D33 -3.13270 0.00000 0.00000 -0.00011 -0.00011 -3.13280 D34 0.00682 0.00000 0.00000 -0.00005 -0.00005 0.00677 D35 0.98818 0.00001 0.00000 0.00006 0.00006 0.98823 D36 -3.13294 0.00001 0.00000 0.00012 0.00012 -3.13282 D37 1.82087 0.00000 0.00000 -0.00013 -0.00013 1.82073 D38 1.33221 0.00000 0.00000 -0.00010 -0.00010 1.33210 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.105327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,19) 2.2073 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6086 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5131 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4965 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6089 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1587 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9018 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4935 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6878 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8774 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9927 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8318 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6089 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1078 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8499 -DE/DX = 0.0001 ! ! A24 A(4,11,19) 124.0096 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0699 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3457 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.939 -DE/DX = 0.0 ! ! A28 A(16,15,19) 107.5072 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1569 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9897 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8946 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0619 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2845 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6012 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.765 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3493 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5651 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5869 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4466 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5316 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8271 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.2004 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1122 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.261 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8269 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9245 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4417 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6559 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.7105 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9272 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1162 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5216 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3785 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.82 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5899 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.817 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3755 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2146 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1748 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9441 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4903 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3908 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6184 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.5042 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 104.328 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) 76.3298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722524 -1.124660 -0.472060 2 6 0 1.577760 -1.550278 0.113081 3 6 0 0.595098 -0.609959 0.646911 4 6 0 0.884733 0.814395 0.516286 5 6 0 2.120741 1.207126 -0.151432 6 6 0 3.003090 0.288970 -0.612140 7 1 0 -1.226952 -0.488755 1.807089 8 1 0 3.463065 -1.827629 -0.854010 9 1 0 1.357633 -2.611348 0.223297 10 6 0 -0.613783 -1.057808 1.116003 11 6 0 -0.046818 1.757038 0.865671 12 1 0 2.309613 2.276318 -0.254626 13 1 0 3.933528 0.578422 -1.095388 14 1 0 0.052771 2.798223 0.581775 15 8 0 -1.472391 1.172566 -0.527785 16 16 0 -1.987637 -0.186147 -0.577472 17 8 0 -3.251143 -0.679444 -0.131309 18 1 0 -0.864351 -2.110835 1.134790 19 1 0 -0.863412 1.576017 1.555086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458243 1.461095 0.000000 4 C 2.848550 2.496905 1.459361 0.000000 5 C 2.429438 2.822777 2.503345 1.458699 0.000000 6 C 1.447994 2.437282 2.862117 2.457002 1.354180 7 H 4.604048 3.444256 2.163462 2.797067 4.233068 8 H 1.090162 2.136953 3.458428 3.937741 3.391930 9 H 2.134641 1.089254 2.183225 3.470619 3.911969 10 C 3.695586 2.459926 1.371863 2.471913 3.770138 11 C 4.214613 3.760848 2.462231 1.370559 2.456668 12 H 3.432844 3.913266 3.476050 2.182157 1.090639 13 H 2.180724 3.397264 3.948794 3.456635 2.138344 14 H 4.860778 4.631924 3.451675 2.152214 2.710292 15 O 4.783060 4.138599 2.971837 2.602768 3.612954 16 S 4.803908 3.879403 2.889506 3.232321 4.359070 17 O 5.999919 4.912879 3.924796 4.444818 5.693566 18 H 4.052183 2.705923 2.149569 3.463930 4.644783 19 H 4.925639 4.220476 2.780382 2.171447 3.457377 6 7 8 9 10 6 C 0.000000 7 H 4.934651 0.000000 8 H 2.179465 5.556105 0.000000 9 H 3.437634 3.700524 2.491516 0.000000 10 C 4.228719 1.085080 4.592850 2.663999 0.000000 11 C 3.693385 2.706024 5.303435 4.633349 2.882269 12 H 2.135013 4.939999 4.304892 5.002395 4.641257 13 H 1.087669 6.016128 2.463470 4.306832 5.314653 14 H 4.052921 3.734074 5.923690 5.576256 3.949516 15 O 4.562651 2.876085 5.785008 4.784471 2.900658 16 S 5.013411 2.521179 5.699219 4.208760 2.348430 17 O 6.347004 2.809110 6.849907 5.009872 2.941873 18 H 4.875237 1.792933 4.770961 2.453273 1.082590 19 H 4.615539 2.111623 6.008907 4.923488 2.681818 11 12 13 14 15 11 C 0.000000 12 H 2.660354 0.000000 13 H 4.591083 2.495362 0.000000 14 H 1.083781 2.462781 4.775004 0.000000 15 O 2.077399 3.949232 5.468010 2.489980 0.000000 16 S 3.102484 4.963297 5.992745 3.796522 1.453977 17 O 4.147061 6.298710 7.357389 4.849589 2.598287 18 H 3.962477 5.590316 5.935102 5.024519 3.730227 19 H 1.083922 3.719350 5.570533 1.811219 2.207256 16 17 18 19 16 S 0.000000 17 O 1.427884 0.000000 18 H 2.810344 3.057558 0.000000 19 H 2.986120 3.692194 3.710732 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 2.718621 -1.139711 -0.450818 2 6 0 1.565448 -1.555297 0.124947 3 6 0 0.584451 -0.606297 0.646335 4 6 0 0.885307 0.815537 0.513651 5 6 0 2.130263 1.197315 -0.143718 6 6 0 3.010423 0.271431 -0.593006 7 1 0 -1.247517 -0.468365 1.788891 8 1 0 3.457756 -1.849153 -0.823412 9 1 0 1.336841 -2.614417 0.236655 10 6 0 -0.631901 -1.044064 1.105528 11 6 0 -0.042833 1.765870 0.851076 12 1 0 2.327608 2.264799 -0.248726 13 1 0 3.947370 0.552705 -1.068443 14 1 0 0.066736 2.805353 0.564628 15 8 0 -1.459330 1.186613 -0.553766 16 16 0 -1.983627 -0.168623 -0.603731 17 8 0 -3.254705 -0.651532 -0.167827 18 1 0 -0.890032 -2.095240 1.125498 19 1 0 -0.867118 1.592936 1.533377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113338 0.6909562 0.5920028 ********************************************************************** 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 -- -1.16871 -1.10169 -1.08053 -1.01847 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84893 -0.77591 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56142 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51862 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44366 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40143 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10092 0.13863 0.14010 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17957 0.18548 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21086 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055062 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795442 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142636 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069738 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543520 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856677 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852243 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638895 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801791 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633263 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823284 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852404 Mulliken charges: 1 1 C -0.055062 2 C -0.259830 3 C 0.204558 4 C -0.142636 5 C -0.069738 6 C -0.221172 7 H 0.178605 8 H 0.141274 9 H 0.160595 10 C -0.543520 11 C -0.089010 12 H 0.143323 13 H 0.154492 14 H 0.147757 15 O -0.638895 16 S 1.198209 17 O -0.633263 18 H 0.176716 19 H 0.147596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086212 2 C -0.099234 3 C 0.204558 4 C -0.142636 5 C 0.073585 6 C -0.066680 10 C -0.188199 11 C 0.206343 15 O -0.638895 16 S 1.198209 17 O -0.633263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8228 Y= 0.5591 Z= -0.3787 Tot= 2.9024 N-N= 3.373226810874D+02 E-N=-6.031618187993D+02 KE=-3.430482332528D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C8H8O2S1|CMM314|11-Oct-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7225242763,-1.1246596623,-0. 4720597597|C,1.5777595936,-1.5502775669,0.1130813218|C,0.5950976095,-0 .6099585484,0.6469111314|C,0.8847328407,0.8143949197,0.5162861508|C,2. 1207413527,1.207125683,-0.1514318242|C,3.0030903326,0.2889695527,-0.61 21404562|H,-1.2269521454,-0.4887548637,1.8070887826|H,3.4630654966,-1. 8276293943,-0.8540103983|H,1.3576328475,-2.6113484932,0.2232967328|C,- 0.6137829598,-1.0578084604,1.1160031499|C,-0.0468179329,1.7570376579,0 .8656714602|H,2.3096131005,2.2763178629,-0.2546259326|H,3.93352796,0.5 784222274,-1.0953875684|H,0.0527709309,2.7982230788,0.5817749598|O,-1. 4723906005,1.1725661155,-0.5277848053|S,-1.9876367089,-0.1861472377,-0 .5774716988|O,-3.2511432605,-0.6794444629,-0.1313091139|H,-0.864351012 7,-2.1108348095,1.1347904476|H,-0.8634117201,1.5760174015,1.5550864205 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=8.206e-009|RMS F=1.236e-005|Dipole=1.1075477,0.2282597,-0.1586795|PG=C01 [X(C8H8O2S1) ]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 11 14:46:56 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\yr3 comp lab\ts opt+freq frozen DA product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7225242763,-1.1246596623,-0.4720597597 C,0,1.5777595936,-1.5502775669,0.1130813218 C,0,0.5950976095,-0.6099585484,0.6469111314 C,0,0.8847328407,0.8143949197,0.5162861508 C,0,2.1207413527,1.207125683,-0.1514318242 C,0,3.0030903326,0.2889695527,-0.6121404562 H,0,-1.2269521454,-0.4887548637,1.8070887826 H,0,3.4630654966,-1.8276293943,-0.8540103983 H,0,1.3576328475,-2.6113484932,0.2232967328 C,0,-0.6137829598,-1.0578084604,1.1160031499 C,0,-0.0468179329,1.7570376579,0.8656714602 H,0,2.3096131005,2.2763178629,-0.2546259326 H,0,3.93352796,0.5784222274,-1.0953875684 H,0,0.0527709309,2.7982230788,0.5817749598 O,0,-1.4723906005,1.1725661155,-0.5277848053 S,0,-1.9876367089,-0.1861472377,-0.5774716988 O,0,-3.2511432605,-0.6794444629,-0.1313091139 H,0,-0.8643510127,-2.1108348095,1.1347904476 H,0,-0.8634117201,1.5760174015,1.5550864205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.2073 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5294 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6462 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6086 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3789 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0029 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5131 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4965 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6089 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1587 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9018 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4935 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6878 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9395 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8774 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9927 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.8318 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6089 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1078 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8499 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.0096 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0699 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3457 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.939 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 107.5072 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7363 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1569 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9897 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8946 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0619 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2845 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6012 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.765 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3493 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5651 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5869 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4466 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5316 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8271 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.2004 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1122 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.261 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8269 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.9245 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4417 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.6559 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7105 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9272 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1162 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5216 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3785 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.82 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 22.5899 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.817 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3755 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.2146 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1748 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9441 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4903 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3908 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.6184 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.5042 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 104.328 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) 76.3298 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 2.722524 -1.124660 -0.472060 2 6 0 1.577760 -1.550278 0.113081 3 6 0 0.595098 -0.609959 0.646911 4 6 0 0.884733 0.814395 0.516286 5 6 0 2.120741 1.207126 -0.151432 6 6 0 3.003090 0.288970 -0.612140 7 1 0 -1.226952 -0.488755 1.807089 8 1 0 3.463065 -1.827629 -0.854010 9 1 0 1.357633 -2.611348 0.223297 10 6 0 -0.613783 -1.057808 1.116003 11 6 0 -0.046818 1.757038 0.865671 12 1 0 2.309613 2.276318 -0.254626 13 1 0 3.933528 0.578422 -1.095388 14 1 0 0.052771 2.798223 0.581775 15 8 0 -1.472391 1.172566 -0.527785 16 16 0 -1.987637 -0.186147 -0.577472 17 8 0 -3.251143 -0.679444 -0.131309 18 1 0 -0.864351 -2.110835 1.134790 19 1 0 -0.863412 1.576017 1.555086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458243 1.461095 0.000000 4 C 2.848550 2.496905 1.459361 0.000000 5 C 2.429438 2.822777 2.503345 1.458699 0.000000 6 C 1.447994 2.437282 2.862117 2.457002 1.354180 7 H 4.604048 3.444256 2.163462 2.797067 4.233068 8 H 1.090162 2.136953 3.458428 3.937741 3.391930 9 H 2.134641 1.089254 2.183225 3.470619 3.911969 10 C 3.695586 2.459926 1.371863 2.471913 3.770138 11 C 4.214613 3.760848 2.462231 1.370559 2.456668 12 H 3.432844 3.913266 3.476050 2.182157 1.090639 13 H 2.180724 3.397264 3.948794 3.456635 2.138344 14 H 4.860778 4.631924 3.451675 2.152214 2.710292 15 O 4.783060 4.138599 2.971837 2.602768 3.612954 16 S 4.803908 3.879403 2.889506 3.232321 4.359070 17 O 5.999919 4.912879 3.924796 4.444818 5.693566 18 H 4.052183 2.705923 2.149569 3.463930 4.644783 19 H 4.925639 4.220476 2.780382 2.171447 3.457377 6 7 8 9 10 6 C 0.000000 7 H 4.934651 0.000000 8 H 2.179465 5.556105 0.000000 9 H 3.437634 3.700524 2.491516 0.000000 10 C 4.228719 1.085080 4.592850 2.663999 0.000000 11 C 3.693385 2.706024 5.303435 4.633349 2.882269 12 H 2.135013 4.939999 4.304892 5.002395 4.641257 13 H 1.087669 6.016128 2.463470 4.306832 5.314653 14 H 4.052921 3.734074 5.923690 5.576256 3.949516 15 O 4.562651 2.876085 5.785008 4.784471 2.900658 16 S 5.013411 2.521179 5.699219 4.208760 2.348430 17 O 6.347004 2.809110 6.849907 5.009872 2.941873 18 H 4.875237 1.792933 4.770961 2.453273 1.082590 19 H 4.615539 2.111623 6.008907 4.923488 2.681818 11 12 13 14 15 11 C 0.000000 12 H 2.660354 0.000000 13 H 4.591083 2.495362 0.000000 14 H 1.083781 2.462781 4.775004 0.000000 15 O 2.077399 3.949232 5.468010 2.489980 0.000000 16 S 3.102484 4.963297 5.992745 3.796522 1.453977 17 O 4.147061 6.298710 7.357389 4.849589 2.598287 18 H 3.962477 5.590316 5.935102 5.024519 3.730227 19 H 1.083922 3.719350 5.570533 1.811219 2.207256 16 17 18 19 16 S 0.000000 17 O 1.427884 0.000000 18 H 2.810344 3.057558 0.000000 19 H 2.986120 3.692194 3.710732 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 2.718621 -1.139711 -0.450818 2 6 0 1.565448 -1.555297 0.124947 3 6 0 0.584451 -0.606297 0.646335 4 6 0 0.885307 0.815537 0.513651 5 6 0 2.130263 1.197315 -0.143718 6 6 0 3.010423 0.271431 -0.593006 7 1 0 -1.247517 -0.468365 1.788891 8 1 0 3.457756 -1.849153 -0.823412 9 1 0 1.336841 -2.614417 0.236655 10 6 0 -0.631901 -1.044064 1.105528 11 6 0 -0.042833 1.765870 0.851076 12 1 0 2.327608 2.264799 -0.248726 13 1 0 3.947370 0.552705 -1.068443 14 1 0 0.066736 2.805353 0.564628 15 8 0 -1.459330 1.186613 -0.553766 16 16 0 -1.983627 -0.168623 -0.603731 17 8 0 -3.254705 -0.651532 -0.167827 18 1 0 -0.890032 -2.095240 1.125498 19 1 0 -0.867118 1.592936 1.533377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113338 0.6909562 0.5920028 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3226810874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts opt+freq frozen DA product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776963877E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.15 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 -- -1.16871 -1.10169 -1.08053 -1.01847 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84893 -0.77591 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56142 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51862 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44366 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40143 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10092 0.13863 0.14010 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17957 0.18548 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21086 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055062 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795442 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142636 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069738 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543520 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856677 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852243 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638895 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801791 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633263 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823284 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852404 Mulliken charges: 1 1 C -0.055062 2 C -0.259830 3 C 0.204558 4 C -0.142636 5 C -0.069738 6 C -0.221172 7 H 0.178605 8 H 0.141274 9 H 0.160595 10 C -0.543520 11 C -0.089010 12 H 0.143323 13 H 0.154492 14 H 0.147757 15 O -0.638895 16 S 1.198209 17 O -0.633263 18 H 0.176716 19 H 0.147596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086212 2 C -0.099234 3 C 0.204558 4 C -0.142636 5 C 0.073585 6 C -0.066680 10 C -0.188199 11 C 0.206343 15 O -0.638895 16 S 1.198209 17 O -0.633263 APT charges: 1 1 C 0.118715 2 C -0.407916 3 C 0.489106 4 C -0.430284 5 C 0.039248 6 C -0.439083 7 H 0.186848 8 H 0.172903 9 H 0.183934 10 C -0.885808 11 C 0.039576 12 H 0.161256 13 H 0.201014 14 H 0.185714 15 O -0.536303 16 S 1.399966 17 O -0.836059 18 H 0.227737 19 H 0.129418 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291618 2 C -0.223982 3 C 0.489106 4 C -0.430284 5 C 0.200504 6 C -0.238069 10 C -0.471224 11 C 0.354709 15 O -0.536303 16 S 1.399966 17 O -0.836059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8228 Y= 0.5591 Z= -0.3787 Tot= 2.9024 N-N= 3.373226810874D+02 E-N=-6.031618187802D+02 KE=-3.430482332766D+01 Exact polarizability: 159.986 11.125 117.258 -17.429 0.066 47.195 Approx polarizability: 127.275 14.937 106.614 -18.789 -1.832 37.931 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 --- -352.1066 -1.9680 -1.3389 -0.8817 0.0348 0.3767 Low frequencies --- 0.6177 66.1075 96.0569 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2928995 37.4014945 41.2679106 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 -- -352.1066 66.1075 96.0568 Red. masses -- 7.2538 7.5122 5.8507 Frc consts -- 0.5299 0.0193 0.0318 IR Inten -- 33.4086 3.0387 0.9162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.05 -0.03 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.8306 158.4468 218.3862 Red. masses -- 4.9962 13.1328 5.5523 Frc consts -- 0.0342 0.1943 0.1560 IR Inten -- 3.9350 6.9609 38.8952 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.01 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 19 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 7 8 9 A A A Frequencies -- 239.3065 291.8335 304.1089 Red. masses -- 3.7031 10.5725 10.8357 Frc consts -- 0.1249 0.5305 0.5904 IR Inten -- 8.2916 42.1983 109.5078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.18 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.27 0.00 0.39 0.46 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.29 -0.25 0.13 -0.21 17 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 19 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 10 11 12 A A A Frequencies -- 348.0520 419.6520 436.5721 Red. masses -- 2.7388 2.6538 2.5805 Frc consts -- 0.1955 0.2754 0.2898 IR Inten -- 15.7144 4.4701 8.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.28 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.2930 489.4158 558.2203 Red. masses -- 2.8242 4.8028 6.7797 Frc consts -- 0.3344 0.6778 1.2447 IR Inten -- 7.6011 0.5107 1.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.04 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.5665 712.7344 747.6585 Red. masses -- 1.4220 1.7279 1.1254 Frc consts -- 0.4195 0.5172 0.3707 IR Inten -- 21.3723 0.7043 7.5718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.28 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.8058 822.3885 855.4353 Red. masses -- 1.2859 5.2219 2.8846 Frc consts -- 0.5018 2.0808 1.2437 IR Inten -- 51.6501 5.4141 28.8211 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.03 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.15 -0.04 10 6 -0.01 -0.01 0.03 0.13 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.52 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.02 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.2870 897.8395 945.4559 Red. masses -- 4.4840 1.5968 1.5384 Frc consts -- 2.1081 0.7584 0.8102 IR Inten -- 84.6247 15.9478 6.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.01 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.06 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.02 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.25 -0.16 0.01 -0.33 -0.01 0.03 0.11 14 1 0.05 0.18 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 19 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6412 962.5829 985.6951 Red. masses -- 1.5444 1.5123 1.6818 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0086 1.4702 3.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 0.00 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5884 1058.0188 1106.3679 Red. masses -- 1.3834 1.2666 1.7929 Frc consts -- 0.8826 0.8354 1.2930 IR Inten -- 122.4025 19.9271 4.0126 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.06 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 0.08 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9184 1178.4717 1194.4424 Red. masses -- 1.3703 11.5216 1.0587 Frc consts -- 1.0993 9.4276 0.8900 IR Inten -- 12.0122 266.8009 1.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.03 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.26 -0.02 0.01 0.00 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4417 1301.8833 1322.5770 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2604 1.1460 1.2398 IR Inten -- 1.0029 27.1409 23.0258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6806 1382.1646 1448.1033 Red. masses -- 1.9052 1.9548 6.5204 Frc consts -- 2.0752 2.2002 8.0561 IR Inten -- 7.2076 14.5601 16.7442 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.5969 1651.0296 1658.7317 Red. masses -- 8.3324 9.6257 9.8552 Frc consts -- 12.1411 15.4594 15.9759 IR Inten -- 140.4306 98.5091 18.1479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.18 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 19 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.2501 2707.7407 2709.9212 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0366 4.7355 4.7331 IR Inten -- 48.7329 34.8178 63.6375 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 19 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8967 2746.8354 2756.4958 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5384 50.1998 71.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.07 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2026 2765.5645 2776.0180 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7461 4.8427 4.7896 IR Inten -- 225.0945 209.4250 112.1716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.11 0.00 0.06 0.22 0.00 0.19 0.76 -0.01 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.285762611.947183048.53475 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00492 Z 0.01921 -0.00496 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01133 0.69096 0.59200 1 imaginary frequencies ignored. Zero-point vibrational energy 346302.8 (Joules/Mol) 82.76837 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.20 155.14 227.97 314.21 (Kelvin) 344.31 419.88 437.54 500.77 603.78 628.13 644.99 704.16 803.15 1018.03 1025.46 1075.71 1170.88 1183.23 1230.78 1285.24 1291.79 1360.30 1374.95 1384.94 1418.19 1497.17 1522.25 1591.81 1678.93 1695.56 1718.53 1829.32 1873.12 1902.89 1956.27 1988.62 2083.50 2262.61 2375.46 2386.54 2495.20 3895.83 3898.97 3947.85 3952.08 3965.98 3972.75 3979.03 3994.07 Zero-point correction= 0.131900 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095808 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.222 99.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.408 32.261 27.860 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.568 Vibration 5 0.646 1.813 1.972 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.394 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.854404D-44 -44.068337 -101.471095 Total V=0 0.399231D+17 16.601224 38.225731 Vib (Bot) 0.104306D-57 -57.981690 -133.507776 Vib (Bot) 1 0.312141D+01 0.494351 1.138285 Vib (Bot) 2 0.213812D+01 0.330032 0.759927 Vib (Bot) 3 0.190025D+01 0.278811 0.641986 Vib (Bot) 4 0.127653D+01 0.106030 0.244144 Vib (Bot) 5 0.906363D+00 -0.042698 -0.098316 Vib (Bot) 6 0.819630D+00 -0.086382 -0.198902 Vib (Bot) 7 0.654626D+00 -0.184007 -0.423692 Vib (Bot) 8 0.623904D+00 -0.204882 -0.471759 Vib (Bot) 9 0.530761D+00 -0.275101 -0.633444 Vib (Bot) 10 0.418528D+00 -0.378276 -0.871012 Vib (Bot) 11 0.397052D+00 -0.401153 -0.923688 Vib (Bot) 12 0.383063D+00 -0.416729 -0.959555 Vib (Bot) 13 0.338956D+00 -0.469856 -1.081884 Vib (Bot) 14 0.278907D+00 -0.554540 -1.276876 Vib (V=0) 0.487383D+03 2.687870 6.189050 Vib (V=0) 1 0.366120D+01 0.563624 1.297792 Vib (V=0) 2 0.269581D+01 0.430689 0.991697 Vib (V=0) 3 0.246493D+01 0.391805 0.902164 Vib (V=0) 4 0.187096D+01 0.272064 0.626450 Vib (V=0) 5 0.153513D+01 0.186145 0.428615 Vib (V=0) 6 0.146010D+01 0.164383 0.378505 Vib (V=0) 7 0.132373D+01 0.121800 0.280455 Vib (V=0) 8 0.129953D+01 0.113788 0.262006 Vib (V=0) 9 0.122918D+01 0.089616 0.206349 Vib (V=0) 10 0.115205D+01 0.061470 0.141541 Vib (V=0) 11 0.113847D+01 0.056323 0.129690 Vib (V=0) 12 0.112987D+01 0.053029 0.122104 Vib (V=0) 13 0.110406D+01 0.042994 0.098996 Vib (V=0) 14 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956841D+06 5.980840 13.771392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005336 0.000006473 -0.000002372 2 6 -0.000009910 0.000002715 0.000004405 3 6 0.000044711 0.000012228 -0.000003093 4 6 0.000015292 -0.000013960 0.000005820 5 6 -0.000005401 0.000001728 0.000004174 6 6 0.000000133 -0.000007152 -0.000003145 7 1 0.000007443 -0.000002155 0.000020167 8 1 -0.000000212 -0.000000192 -0.000000562 9 1 0.000000304 -0.000000171 0.000000259 10 6 -0.000034250 -0.000004990 -0.000010376 11 6 -0.000033712 -0.000003192 -0.000028651 12 1 0.000001635 0.000000117 0.000002717 13 1 0.000000453 0.000000123 0.000000614 14 1 -0.000002437 0.000000425 -0.000000997 15 8 0.000024417 0.000022768 0.000014827 16 16 -0.000011891 -0.000005440 -0.000016251 17 8 -0.000009221 -0.000002155 0.000004103 18 1 0.000003137 -0.000008367 0.000005002 19 1 0.000004174 0.000001196 0.000003360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044711 RMS 0.000012356 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 0.000052315 RMS 0.000012308 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 --- -0.04664 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01967 0.02277 0.02299 Eigenvalues --- 0.02523 0.02691 0.02820 0.03043 0.03254 Eigenvalues --- 0.03492 0.06195 0.07606 0.07986 0.08866 Eigenvalues --- 0.09868 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13820 0.14800 0.14983 0.16397 Eigenvalues --- 0.19386 0.22350 0.25547 0.26235 0.26446 Eigenvalues --- 0.26660 0.27210 0.27429 0.27739 0.28040 Eigenvalues --- 0.30884 0.40268 0.41087 0.43441 0.45181 Eigenvalues --- 0.49214 0.62228 0.64060 0.67294 0.70978 Eigenvalues --- 0.92421 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69501 -0.31187 0.28436 -0.25502 0.24064 R19 R18 A29 R7 R9 1 -0.16534 0.16040 -0.14712 0.12467 0.11196 Angle between quadratic step and forces= 82.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029017 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 -0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 -0.00001 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75779 0.00000 0.00000 0.00006 0.00006 2.75785 R7 2.59245 0.00003 0.00000 -0.00004 -0.00004 2.59240 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R9 2.58998 0.00002 0.00000 -0.00005 -0.00005 2.58993 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00001 0.00000 -0.00002 -0.00002 2.05049 R14 2.04580 0.00001 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92571 -0.00001 0.00000 0.00031 0.00031 3.92602 R17 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 R18 2.74762 0.00001 0.00000 -0.00009 -0.00009 2.74753 R19 4.17111 -0.00001 0.00000 0.00001 0.00001 4.17112 R20 2.69831 0.00001 0.00000 -0.00003 -0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05097 A8 2.10306 -0.00001 0.00000 -0.00003 -0.00003 2.10303 A9 2.12247 0.00001 0.00000 0.00005 0.00005 2.12252 A10 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11013 0.00003 0.00000 0.00002 0.00002 2.11016 A12 2.10301 -0.00002 0.00000 -0.00002 -0.00002 2.10299 A13 2.12385 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 -0.00001 0.00000 0.00001 0.00001 2.14664 A20 2.12637 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.13118 -0.00001 0.00000 0.00003 0.00003 2.13122 A23 1.67290 0.00005 0.00000 0.00015 0.00015 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72910 -0.00004 0.00000 -0.00007 -0.00007 1.72903 A26 1.97826 0.00001 0.00000 -0.00003 -0.00003 1.97823 A27 2.12824 0.00004 0.00000 0.00000 0.00000 2.12823 A28 1.87635 0.00002 0.00000 -0.00011 -0.00011 1.87624 A29 2.24687 0.00000 0.00000 0.00010 0.00010 2.24697 D1 -0.02019 0.00000 0.00000 0.00006 0.00006 -0.02013 D2 -3.14141 0.00000 0.00000 0.00008 0.00008 -3.14134 D3 3.12230 0.00000 0.00000 0.00004 0.00004 3.12234 D4 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D5 0.00497 0.00000 0.00000 -0.00012 -0.00012 0.00484 D6 -3.13463 0.00000 0.00000 -0.00018 -0.00018 -3.13481 D7 -3.13749 0.00000 0.00000 -0.00010 -0.00010 -3.13759 D8 0.00610 0.00000 0.00000 -0.00015 -0.00015 0.00595 D9 0.00986 0.00000 0.00000 0.00018 0.00018 0.01004 D10 3.02966 0.00001 0.00000 0.00016 0.00016 3.02983 D11 3.13193 0.00000 0.00000 0.00017 0.00017 3.13211 D12 -0.13145 0.00001 0.00000 0.00015 0.00015 -0.13130 D13 0.01444 -0.00001 0.00000 -0.00036 -0.00036 0.01407 D14 3.02292 -0.00001 0.00000 -0.00043 -0.00043 3.02249 D15 -3.00392 -0.00001 0.00000 -0.00034 -0.00034 -3.00427 D16 0.00456 -0.00001 0.00000 -0.00040 -0.00040 0.00415 D17 2.77205 -0.00002 0.00000 0.00020 0.00020 2.77225 D18 0.03359 0.00000 0.00000 0.00000 0.00000 0.03359 D19 -0.49640 -0.00002 0.00000 0.00018 0.00018 -0.49622 D20 3.04832 0.00001 0.00000 -0.00002 -0.00002 3.04830 D21 -0.02985 0.00001 0.00000 0.00032 0.00032 -0.02953 D22 3.12287 0.00001 0.00000 0.00035 0.00035 3.12322 D23 -3.03890 0.00000 0.00000 0.00038 0.00038 -3.03852 D24 0.11382 0.00000 0.00000 0.00041 0.00041 0.11423 D25 -2.90385 -0.00001 0.00000 0.00005 0.00005 -2.90380 D26 -1.07896 -0.00003 0.00000 0.00008 0.00008 -1.07889 D27 0.39427 0.00001 0.00000 0.00001 0.00001 0.39428 D28 0.10153 -0.00001 0.00000 -0.00001 -0.00001 0.10151 D29 1.92642 -0.00002 0.00000 0.00001 0.00001 1.92643 D30 -2.88354 0.00001 0.00000 -0.00005 -0.00005 -2.88359 D31 0.02050 0.00000 0.00000 -0.00008 -0.00008 0.02043 D32 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D33 -3.13270 0.00000 0.00000 -0.00011 -0.00011 -3.13280 D34 0.00682 0.00000 0.00000 -0.00005 -0.00005 0.00677 D35 0.98818 0.00001 0.00000 0.00028 0.00028 0.98845 D36 -3.13294 0.00001 0.00000 0.00033 0.00033 -3.13261 D37 1.82087 0.00000 0.00000 -0.00045 -0.00045 1.82041 D38 1.33221 0.00000 0.00000 -0.00035 -0.00035 1.33185 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.164764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,19) 2.2073 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6086 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5131 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4965 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6089 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1587 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9018 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4935 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6878 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8774 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9927 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8318 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6089 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1078 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8499 -DE/DX = 0.0001 ! ! A24 A(4,11,19) 124.0096 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0699 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3457 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.939 -DE/DX = 0.0 ! ! A28 A(16,15,19) 107.5072 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1569 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9897 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8946 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0619 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2845 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6012 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.765 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3493 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5651 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5869 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4466 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5316 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8271 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.2004 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1122 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.261 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8269 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9245 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4417 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6559 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.7105 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9272 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1162 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5216 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3785 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.82 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5899 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.817 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3755 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2146 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1748 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9441 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4903 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3908 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6184 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.5042 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 104.328 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 11 14:47:03 2016.