Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15152. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDOTSEIGEN.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 -2.51561 -1.17097 -0.23118 C -1.42787 -1.40193 0.54139 C -0.48968 -0.33516 0.88071 C -0.76275 0.99858 0.35236 C -1.93586 1.17364 -0.49839 C -2.7786 0.14902 -0.76692 H 0.90995 -1.62701 1.87118 H -3.21964 -1.96625 -0.47657 H -1.21494 -2.39383 0.93891 C 0.67834 -0.62052 1.54625 C 0.12929 2.02191 0.52464 H -2.10994 2.17181 -0.90121 H -3.66161 0.27915 -1.38877 O 1.76732 1.13226 -0.44905 S 2.0655 -0.27961 -0.28936 H 0.88662 2.04203 1.30071 O 1.81706 -1.38209 -1.1588 H 0.05794 2.9496 -0.03015 H 1.24499 0.12955 2.08546 Add virtual bond connecting atoms O14 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O14 and H16 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.103 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.1599 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4498 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.034 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3445 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7956 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4717 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 97.6481 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.997 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2076 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 100.1638 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 113.3651 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 121.3622 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8454 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2442 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0886 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4886 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.791 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1753 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1164 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9086 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9675 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1696 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.09 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6863 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.234 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7019 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3494 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.355 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9975 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9555 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6584 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.915 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6989 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 59.3364 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -21.5375 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4948 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -113.413 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 165.7131 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2546 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3383 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1019 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,15) -39.9512 calculate D2E/DX2 analytically ! ! D36 D(18,11,14,15) -164.7307 calculate D2E/DX2 analytically ! ! D37 D(11,14,15,17) 102.0752 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,17) 134.3308 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149017 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966251 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129291 2.021915 0.524642 12 1 0 -2.109943 2.171806 -0.901212 13 1 0 -3.661613 0.279152 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886618 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057935 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849561 2.498105 1.460335 0.000000 5 C 2.429964 2.823599 2.503956 1.459657 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353579 7 H 4.045042 2.698967 2.146832 3.463878 4.642963 8 H 1.090112 2.136621 3.457648 3.938740 3.392271 9 H 2.134532 1.089601 2.183454 3.472306 3.913099 10 C 3.696422 2.460983 1.374278 2.474584 3.772735 11 C 4.214417 3.761344 2.462869 1.368442 2.455806 12 H 3.433319 3.913805 3.476402 2.182394 1.090372 13 H 2.180869 3.397223 3.948295 3.457241 2.138020 14 O 4.867834 4.196696 3.002601 2.657318 3.703731 15 S 4.667388 3.762098 2.810893 3.169316 4.262217 16 H 4.923943 4.218321 2.778784 2.169921 3.457916 17 O 4.435883 3.663411 3.252183 3.821854 4.588274 18 H 4.862377 4.633581 3.452425 2.150892 2.710810 19 H 4.604378 3.445832 2.162517 2.791030 4.228965 6 7 8 9 10 6 C 0.000000 7 H 4.870240 0.000000 8 H 2.180181 4.762411 0.000000 9 H 3.438159 2.443827 2.491032 0.000000 10 C 4.230049 1.082704 4.593148 2.664198 0.000000 11 C 3.692112 3.967021 5.303136 4.634364 2.885757 12 H 2.134667 5.589001 4.305261 5.003206 4.643452 13 H 1.087817 5.929580 2.463591 4.306867 5.315908 14 O 4.661879 3.705684 5.871225 4.822192 2.870423 15 S 4.886417 2.796198 5.550908 4.091436 2.325925 16 H 4.614365 3.713197 6.007195 4.921811 2.681947 17 O 4.859822 3.172320 5.116155 3.823218 3.032158 18 H 4.053643 5.028558 5.925153 5.577770 3.951673 19 H 4.932109 1.801022 5.557816 3.705840 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590132 2.495502 0.000000 14 O 2.103020 4.039585 5.575314 0.000000 15 S 3.115854 4.880385 5.858392 1.451824 0.000000 16 H 1.084539 3.720842 5.570225 2.159851 3.050919 17 O 4.155695 5.302628 5.729610 2.613078 1.425872 18 H 1.083279 2.462400 4.776211 2.529863 3.811215 19 H 2.694805 4.934225 6.013932 2.775245 2.545672 16 17 18 19 16 H 0.000000 17 O 4.317348 0.000000 18 H 1.811516 4.809568 0.000000 19 H 2.098055 3.624579 3.719893 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149018 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966250 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129292 2.021915 0.524642 12 1 0 -2.109942 2.171806 -0.901212 13 1 0 -3.661613 0.279153 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886619 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057936 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575060 0.8107506 0.6888724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620345422 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) = -0.540825148943E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529613 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101524 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645446 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848860 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 O 0.000000 15 S 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.058300 2 C -0.243014 3 C 0.191552 4 C -0.141887 5 C -0.079288 6 C -0.209048 7 H 0.173591 8 H 0.142548 9 H 0.161784 10 C -0.529613 11 C -0.101524 12 H 0.143519 13 H 0.153602 14 O -0.645446 15 S 1.191531 16 H 0.151140 17 O -0.621893 18 H 0.147420 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081230 3 C 0.191552 4 C -0.141887 5 C 0.064230 6 C -0.055445 10 C -0.182696 11 C 0.197036 14 O -0.645446 15 S 1.191531 17 O -0.621893 APT charges: 1 1 C -0.058300 2 C -0.243014 3 C 0.191552 4 C -0.141887 5 C -0.079288 6 C -0.209048 7 H 0.173591 8 H 0.142548 9 H 0.161784 10 C -0.529613 11 C -0.101524 12 H 0.143519 13 H 0.153602 14 O -0.645446 15 S 1.191531 16 H 0.151140 17 O -0.621893 18 H 0.147420 19 H 0.173327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081230 3 C 0.191552 4 C -0.141887 5 C 0.064230 6 C -0.055445 10 C -0.182696 11 C 0.197036 14 O -0.645446 15 S 1.191531 17 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620345422D+02 E-N=-6.107042532523D+02 KE=-3.438851103876D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.473 5.277 124.268 19.028 1.582 50.909 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 0.000000223 0.000000547 0.000000094 2 6 -0.000000106 -0.000000459 0.000000037 3 6 -0.000000174 0.000000208 -0.000000213 4 6 -0.000000009 0.000000009 -0.000000036 5 6 -0.000000133 0.000000259 0.000000027 6 6 0.000000324 -0.000000706 0.000000279 7 1 0.000000031 -0.000000156 0.000000034 8 1 -0.000000227 -0.000000164 -0.000000126 9 1 -0.000000102 0.000000271 -0.000000130 10 6 0.000000145 -0.000000163 0.000000246 11 6 0.000000152 0.000000349 0.000000197 12 1 0.000000049 0.000000035 -0.000000020 13 1 -0.000000267 0.000000037 -0.000000183 14 8 0.000000038 0.000000222 -0.000000056 15 16 0.000000100 -0.000000351 -0.000000180 16 1 -0.000000180 -0.000000032 -0.000000131 17 8 0.000000053 0.000000036 0.000000037 18 1 -0.000000003 -0.000000095 0.000000026 19 1 0.000000088 0.000000153 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000706 RMS 0.000000206 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 0.000000442 RMS 0.000000143 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44153 0.46895 Eigenvalues --- 0.49350 0.60787 0.64173 0.67701 0.70873 Eigenvalues --- 0.89976 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.70901 0.30531 -0.29619 -0.25694 0.23903 R19 R18 A29 R7 D17 1 -0.17501 0.14836 -0.13240 0.12583 -0.11688 RFO step: Lambda0=9.425932257D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R19 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A26 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A28 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D18 -2.79863 0.00000 0.00000 0.00000 0.00000 -2.79862 D19 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D20 0.47120 0.00000 0.00000 0.00000 0.00000 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D26 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D27 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D30 -0.10916 0.00000 0.00000 0.00000 0.00000 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.921902D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 2.103 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R19 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3445 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4717 -DE/DX = 0.0 ! ! A22 A(4,11,14) 97.6481 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.997 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2076 -DE/DX = 0.0 ! ! A25 A(14,11,18) 100.1638 -DE/DX = 0.0 ! ! A26 A(16,11,18) 113.3651 -DE/DX = 0.0 ! ! A27 A(11,14,15) 121.3622 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8454 -DE/DX = 0.0 ! ! A29 A(14,15,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2442 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4886 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1164 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9086 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9675 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.09 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6863 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.234 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7019 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3494 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.355 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9975 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9555 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6584 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.915 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6989 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 59.3364 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -21.5375 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4948 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -113.413 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 165.7131 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2546 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3383 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,14,15) -39.9512 -DE/DX = 0.0 ! ! D36 D(18,11,14,15) -164.7307 -DE/DX = 0.0 ! ! D37 D(11,14,15,17) 102.0752 -DE/DX = 0.0 ! ! D38 D(16,14,15,17) 134.3308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149017 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966251 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129291 2.021915 0.524642 12 1 0 -2.109943 2.171806 -0.901212 13 1 0 -3.661613 0.279152 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886618 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057935 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849561 2.498105 1.460335 0.000000 5 C 2.429964 2.823599 2.503956 1.459657 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353579 7 H 4.045042 2.698967 2.146832 3.463878 4.642963 8 H 1.090112 2.136621 3.457648 3.938740 3.392271 9 H 2.134532 1.089601 2.183454 3.472306 3.913099 10 C 3.696422 2.460983 1.374278 2.474584 3.772735 11 C 4.214417 3.761344 2.462869 1.368442 2.455806 12 H 3.433319 3.913805 3.476402 2.182394 1.090372 13 H 2.180869 3.397223 3.948295 3.457241 2.138020 14 O 4.867834 4.196696 3.002601 2.657318 3.703731 15 S 4.667388 3.762098 2.810893 3.169316 4.262217 16 H 4.923943 4.218321 2.778784 2.169921 3.457916 17 O 4.435883 3.663411 3.252183 3.821854 4.588274 18 H 4.862377 4.633581 3.452425 2.150892 2.710810 19 H 4.604378 3.445832 2.162517 2.791030 4.228965 6 7 8 9 10 6 C 0.000000 7 H 4.870240 0.000000 8 H 2.180181 4.762411 0.000000 9 H 3.438159 2.443827 2.491032 0.000000 10 C 4.230049 1.082704 4.593148 2.664198 0.000000 11 C 3.692112 3.967021 5.303136 4.634364 2.885757 12 H 2.134667 5.589001 4.305261 5.003206 4.643452 13 H 1.087817 5.929580 2.463591 4.306867 5.315908 14 O 4.661879 3.705684 5.871225 4.822192 2.870423 15 S 4.886417 2.796198 5.550908 4.091436 2.325925 16 H 4.614365 3.713197 6.007195 4.921811 2.681947 17 O 4.859822 3.172320 5.116155 3.823218 3.032158 18 H 4.053643 5.028558 5.925153 5.577770 3.951673 19 H 4.932109 1.801022 5.557816 3.705840 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590132 2.495502 0.000000 14 O 2.103020 4.039585 5.575314 0.000000 15 S 3.115854 4.880385 5.858392 1.451824 0.000000 16 H 1.084539 3.720842 5.570225 2.159851 3.050919 17 O 4.155695 5.302628 5.729610 2.613078 1.425872 18 H 1.083279 2.462400 4.776211 2.529863 3.811215 19 H 2.694805 4.934225 6.013932 2.775245 2.545672 16 17 18 19 16 H 0.000000 17 O 4.317348 0.000000 18 H 1.811516 4.809568 0.000000 19 H 2.098055 3.624579 3.719893 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149018 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966250 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129292 2.021915 0.524642 12 1 0 -2.109942 2.171806 -0.901212 13 1 0 -3.661613 0.279153 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886619 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057936 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575060 0.8107506 0.6888724 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|JDN15|07-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.515611,-1.170973,-0.23118|C, -1.427869,-1.401925,0.541386|C,-0.489682,-0.335163,0.880705|C,-0.76274 6,0.998577,0.352358|C,-1.935855,1.17364,-0.498386|C,-2.778595,0.149017 ,-0.766923|H,0.909953,-1.627011,1.871178|H,-3.219644,-1.966251,-0.4765 67|H,-1.214938,-2.393825,0.93891|C,0.678335,-0.620521,1.546248|C,0.129 291,2.021915,0.524642|H,-2.109943,2.171806,-0.901212|H,-3.661613,0.279 152,-1.388767|O,1.767316,1.132258,-0.44905|S,2.065503,-0.279612,-0.289 364|H,0.886618,2.042028,1.300706|O,1.817056,-1.382091,-1.158804|H,0.05 7935,2.949604,-0.030151|H,1.244989,0.129552,2.08546||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0054083|RMSD=9.643e-009|RMSF=2.059e-007|Dipole =-0.1706107,0.5498851,0.981853|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O 2S1)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:34:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDOTSEIGEN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.515611,-1.170973,-0.23118 C,0,-1.427869,-1.401925,0.541386 C,0,-0.489682,-0.335163,0.880705 C,0,-0.762746,0.998577,0.352358 C,0,-1.935855,1.17364,-0.498386 C,0,-2.778595,0.149017,-0.766923 H,0,0.909953,-1.627011,1.871178 H,0,-3.219644,-1.966251,-0.476567 H,0,-1.214938,-2.393825,0.93891 C,0,0.678335,-0.620521,1.546248 C,0,0.129291,2.021915,0.524642 H,0,-2.109943,2.171806,-0.901212 H,0,-3.661613,0.279152,-1.388767 O,0,1.767316,1.132258,-0.44905 S,0,2.065503,-0.279612,-0.289364 H,0,0.886618,2.042028,1.300706 O,0,1.817056,-1.382091,-1.158804 H,0,0.057935,2.949604,-0.030151 H,0,1.244989,0.129552,2.08546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.103 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.1599 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4498 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.034 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3445 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7956 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4717 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 97.6481 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.997 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2076 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 100.1638 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 113.3651 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 121.3622 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8454 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2442 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0886 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4886 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.791 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1753 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1164 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9086 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9675 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1696 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.09 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6863 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.234 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7019 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3494 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.355 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9975 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9555 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6584 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.915 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6989 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 59.3364 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -21.5375 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4948 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -113.413 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 165.7131 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2546 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3383 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1019 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,15) -39.9512 calculate D2E/DX2 analytically ! ! D36 D(18,11,14,15) -164.7307 calculate D2E/DX2 analytically ! ! D37 D(11,14,15,17) 102.0752 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,17) 134.3308 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149017 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966251 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129291 2.021915 0.524642 12 1 0 -2.109943 2.171806 -0.901212 13 1 0 -3.661613 0.279152 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886618 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057935 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849561 2.498105 1.460335 0.000000 5 C 2.429964 2.823599 2.503956 1.459657 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353579 7 H 4.045042 2.698967 2.146832 3.463878 4.642963 8 H 1.090112 2.136621 3.457648 3.938740 3.392271 9 H 2.134532 1.089601 2.183454 3.472306 3.913099 10 C 3.696422 2.460983 1.374278 2.474584 3.772735 11 C 4.214417 3.761344 2.462869 1.368442 2.455806 12 H 3.433319 3.913805 3.476402 2.182394 1.090372 13 H 2.180869 3.397223 3.948295 3.457241 2.138020 14 O 4.867834 4.196696 3.002601 2.657318 3.703731 15 S 4.667388 3.762098 2.810893 3.169316 4.262217 16 H 4.923943 4.218321 2.778784 2.169921 3.457916 17 O 4.435883 3.663411 3.252183 3.821854 4.588274 18 H 4.862377 4.633581 3.452425 2.150892 2.710810 19 H 4.604378 3.445832 2.162517 2.791030 4.228965 6 7 8 9 10 6 C 0.000000 7 H 4.870240 0.000000 8 H 2.180181 4.762411 0.000000 9 H 3.438159 2.443827 2.491032 0.000000 10 C 4.230049 1.082704 4.593148 2.664198 0.000000 11 C 3.692112 3.967021 5.303136 4.634364 2.885757 12 H 2.134667 5.589001 4.305261 5.003206 4.643452 13 H 1.087817 5.929580 2.463591 4.306867 5.315908 14 O 4.661879 3.705684 5.871225 4.822192 2.870423 15 S 4.886417 2.796198 5.550908 4.091436 2.325925 16 H 4.614365 3.713197 6.007195 4.921811 2.681947 17 O 4.859822 3.172320 5.116155 3.823218 3.032158 18 H 4.053643 5.028558 5.925153 5.577770 3.951673 19 H 4.932109 1.801022 5.557816 3.705840 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590132 2.495502 0.000000 14 O 2.103020 4.039585 5.575314 0.000000 15 S 3.115854 4.880385 5.858392 1.451824 0.000000 16 H 1.084539 3.720842 5.570225 2.159851 3.050919 17 O 4.155695 5.302628 5.729610 2.613078 1.425872 18 H 1.083279 2.462400 4.776211 2.529863 3.811215 19 H 2.694805 4.934225 6.013932 2.775245 2.545672 16 17 18 19 16 H 0.000000 17 O 4.317348 0.000000 18 H 1.811516 4.809568 0.000000 19 H 2.098055 3.624579 3.719893 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149018 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966250 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129292 2.021915 0.524642 12 1 0 -2.109942 2.171806 -0.901212 13 1 0 -3.661613 0.279153 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886619 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057936 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575060 0.8107506 0.6888724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620345422 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDOTSEIGEN.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) = -0.540825148920E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529613 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101524 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645446 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848860 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 O 0.000000 15 S 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.058300 2 C -0.243014 3 C 0.191552 4 C -0.141887 5 C -0.079288 6 C -0.209048 7 H 0.173591 8 H 0.142548 9 H 0.161784 10 C -0.529613 11 C -0.101524 12 H 0.143519 13 H 0.153602 14 O -0.645446 15 S 1.191531 16 H 0.151140 17 O -0.621893 18 H 0.147420 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081230 3 C 0.191552 4 C -0.141887 5 C 0.064230 6 C -0.055445 10 C -0.182696 11 C 0.197036 14 O -0.645446 15 S 1.191531 17 O -0.621893 APT charges: 1 1 C 0.092183 2 C -0.377283 3 C 0.421770 4 C -0.389261 5 C 0.002262 6 C -0.388824 7 H 0.226170 8 H 0.172866 9 H 0.181020 10 C -0.820279 11 C 0.035342 12 H 0.161267 13 H 0.194629 14 O -0.518863 15 S 1.084106 16 H 0.133652 17 O -0.584842 18 H 0.187672 19 H 0.186403 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265049 2 C -0.196263 3 C 0.421770 4 C -0.389261 5 C 0.163529 6 C -0.194195 10 C -0.407706 11 C 0.356666 14 O -0.518863 15 S 1.084106 17 O -0.584842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620345422D+02 E-N=-6.107042532828D+02 KE=-3.438851103096D+01 Exact polarizability: 132.263 0.514 127.163 18.906 -2.748 59.994 Approx polarizability: 99.473 5.277 124.268 19.028 1.582 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5355 -1.3385 -0.6009 -0.0226 0.3757 0.8966 Low frequencies --- 1.8864 63.4744 84.1254 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2404611 16.0800124 44.7141000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5355 63.4744 84.1254 Red. masses -- 7.0649 7.4400 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7135 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1378 176.7736 224.0155 Red. masses -- 6.5562 8.9273 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6427 1.3605 19.2357 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6934 295.1939 304.7194 Red. masses -- 3.9086 14.1869 9.0959 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1964 60.1276 71.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 15 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7861 420.3162 434.7317 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2700 2.7062 9.3392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0496 490.0980 558.0272 Red. masses -- 2.8207 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1145 0.6697 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8765 711.0939 747.8089 Red. masses -- 1.1924 2.2615 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6062 0.2228 5.8782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5977 821.9251 853.9994 Red. masses -- 1.2638 5.8127 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5143 3.1832 32.6314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0869 898.2647 948.7416 Red. masses -- 2.8676 1.9793 1.5131 Frc consts -- 1.3506 0.9410 0.8024 IR Inten -- 59.2641 44.1758 4.0279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9927 962.0442 985.2731 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9127 2.9382 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4680 1054.7840 1106.1972 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2608 6.1899 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 -0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 0.08 0.00 -0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 -0.03 -0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 -0.04 0.02 0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.32 0.11 14 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 15 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.02 0.01 0.03 -0.50 0.29 0.47 0.02 0.05 0.00 17 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 -0.43 0.23 0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2162 1185.7584 1194.5100 Red. masses -- 1.3588 13.5005 1.0618 Frc consts -- 1.0907 11.1839 0.8926 IR Inten -- 6.2888 185.3527 2.8641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7795 1307.3458 1322.7614 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4072 25.6490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2616 1382.5840 1446.7290 Red. masses -- 1.8925 1.9372 6.5340 Frc consts -- 2.0601 2.1817 8.0576 IR Inten -- 5.7097 10.9784 22.7805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2421 1650.1235 1661.8504 Red. masses -- 8.4144 9.6651 9.8385 Frc consts -- 12.3017 15.5056 16.0089 IR Inten -- 116.1825 76.1534 9.7626 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5492 2708.0632 2717.0961 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7360 4.7625 IR Inten -- 37.1671 39.7843 50.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 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 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2752 2747.3629 2756.1450 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8770 53.1912 80.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7787 2765.5206 2775.9036 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2826 203.1626 125.4033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.829382226.012842619.84849 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.66 254.34 322.31 (Kelvin) 349.18 424.72 438.42 501.82 604.74 625.48 644.64 705.14 802.88 1011.28 1023.10 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.03 1379.77 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.42 2374.16 2391.03 2497.07 3896.29 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721253D-44 -44.141912 -101.640510 Total V=0 0.373713D+17 16.572538 38.159678 Vib (Bot) 0.933996D-58 -58.029655 -133.618218 Vib (Bot) 1 0.325197D+01 0.512147 1.179261 Vib (Bot) 2 0.244645D+01 0.388536 0.894638 Vib (Bot) 3 0.177685D+01 0.249652 0.574845 Vib (Bot) 4 0.113746D+01 0.055935 0.128796 Vib (Bot) 5 0.881493D+00 -0.054781 -0.126138 Vib (Bot) 6 0.806940D+00 -0.093159 -0.214506 Vib (Bot) 7 0.645976D+00 -0.189784 -0.436994 Vib (Bot) 8 0.622437D+00 -0.205905 -0.474113 Vib (Bot) 9 0.529393D+00 -0.276222 -0.636025 Vib (Bot) 10 0.417655D+00 -0.379183 -0.873101 Vib (Bot) 11 0.399312D+00 -0.398687 -0.918012 Vib (Bot) 12 0.383347D+00 -0.416408 -0.958815 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083873 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.483944D+03 2.684795 6.181970 Vib (V=0) 1 0.379018D+01 0.578660 1.332414 Vib (V=0) 2 0.299702D+01 0.476690 1.097619 Vib (V=0) 3 0.234586D+01 0.370303 0.852654 Vib (V=0) 4 0.174250D+01 0.241173 0.555322 Vib (V=0) 5 0.151343D+01 0.179961 0.414375 Vib (V=0) 6 0.144929D+01 0.161155 0.371074 Vib (V=0) 7 0.131687D+01 0.119544 0.275261 Vib (V=0) 8 0.129839D+01 0.113405 0.261126 Vib (V=0) 9 0.122819D+01 0.089265 0.205539 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113988D+01 0.056860 0.130926 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902045D+06 5.955228 13.712420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000224 0.000000545 0.000000095 2 6 -0.000000109 -0.000000460 0.000000036 3 6 -0.000000172 0.000000213 -0.000000213 4 6 -0.000000005 0.000000010 -0.000000033 5 6 -0.000000138 0.000000258 0.000000025 6 6 0.000000325 -0.000000702 0.000000279 7 1 0.000000031 -0.000000155 0.000000034 8 1 -0.000000227 -0.000000164 -0.000000126 9 1 -0.000000103 0.000000271 -0.000000130 10 6 0.000000145 -0.000000164 0.000000246 11 6 0.000000151 0.000000347 0.000000197 12 1 0.000000049 0.000000035 -0.000000019 13 1 -0.000000267 0.000000037 -0.000000183 14 8 0.000000036 0.000000221 -0.000000059 15 16 0.000000106 -0.000000350 -0.000000176 16 1 -0.000000179 -0.000000033 -0.000000132 17 8 0.000000049 0.000000035 0.000000036 18 1 -0.000000005 -0.000000094 0.000000026 19 1 0.000000088 0.000000153 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000702 RMS 0.000000206 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 0.000000441 RMS 0.000000143 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44153 0.46895 Eigenvalues --- 0.49350 0.60787 0.64173 0.67701 0.70873 Eigenvalues --- 0.89976 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.70901 0.30531 -0.29619 -0.25694 0.23903 R19 R18 A29 R7 D17 1 -0.17501 0.14836 -0.13240 0.12583 -0.11688 Angle between quadratic step and forces= 69.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R19 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A26 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A28 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D18 -2.79863 0.00000 0.00000 0.00000 0.00000 -2.79862 D19 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D20 0.47120 0.00000 0.00000 0.00000 0.00000 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D26 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D27 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D30 -0.10916 0.00000 0.00000 0.00000 0.00000 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.901062D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 2.103 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R19 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3445 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4717 -DE/DX = 0.0 ! ! A22 A(4,11,14) 97.6481 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.997 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2076 -DE/DX = 0.0 ! ! A25 A(14,11,18) 100.1638 -DE/DX = 0.0 ! ! A26 A(16,11,18) 113.3651 -DE/DX = 0.0 ! ! A27 A(11,14,15) 121.3622 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8454 -DE/DX = 0.0 ! ! A29 A(14,15,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2442 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4886 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1164 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9086 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9675 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.09 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6863 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.234 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7019 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3494 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.355 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9975 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9555 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6584 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.915 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6989 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 59.3364 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -21.5375 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4948 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -113.413 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 165.7131 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2546 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3383 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,14,15) -39.9512 -DE/DX = 0.0 ! ! D36 D(18,11,14,15) -164.7307 -DE/DX = 0.0 ! ! D37 D(11,14,15,17) 102.0752 -DE/DX = 0.0 ! ! D38 D(16,14,15,17) 134.3308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|JDN15|07-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.515611,-1.170973,-0.23118|C,-1.427869,-1.4 01925,0.541386|C,-0.489682,-0.335163,0.880705|C,-0.762746,0.998577,0.3 52358|C,-1.935855,1.17364,-0.498386|C,-2.778595,0.149017,-0.766923|H,0 .909953,-1.627011,1.871178|H,-3.219644,-1.966251,-0.476567|H,-1.214938 ,-2.393825,0.93891|C,0.678335,-0.620521,1.546248|C,0.129291,2.021915,0 .524642|H,-2.109943,2.171806,-0.901212|H,-3.661613,0.279152,-1.388767| O,1.767316,1.132258,-0.44905|S,2.065503,-0.279612,-0.289364|H,0.886618 ,2.042028,1.300706|O,1.817056,-1.382091,-1.158804|H,0.057935,2.949604, -0.030151|H,1.244989,0.129552,2.08546||Version=EM64W-G09RevD.01|State= 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:34:22 2018.