Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5828. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2TS.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 0.1215 -1.59866 1.18613 C -0.67972 -1.55406 0.05297 C -1.56002 -0.37649 -0.17966 C -1.05182 0.9138 0.35973 C 0.20513 0.8219 1.13149 C 0.57186 -0.3757 1.72973 H -3.08735 -1.45502 -1.21107 H 0.51529 -2.53903 1.55871 H -0.88459 -2.4534 -0.5307 C -2.73083 -0.51408 -0.81646 C -1.67644 2.08659 0.17604 H 0.62274 1.76252 1.49573 H 1.30594 -0.38761 2.53805 H -1.31504 3.02148 0.57634 H -2.59756 2.19401 -0.37612 H -3.41772 0.3034 -0.98632 S 1.39798 0.37205 -0.78898 O 0.65246 -0.83858 -1.16828 O 2.75913 0.48621 -0.36681 Add virtual bond connecting atoms O18 and C2 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0587 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1512 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1641 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6173 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2126 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 97.4171 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2092 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 90.9124 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.5057 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3004 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.651 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0405 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2061 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3312 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.462 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.229 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.488 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9027 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8064 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3351 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4027 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4462 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.5166 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.037 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.41 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6748 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6212 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.2177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3283 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.0479 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 65.9778 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.7292 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8947 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -104.9648 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2329 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.0541 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.2683 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0188 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6348 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.3774 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.0969 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.8908 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -68.4307 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 112.557 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -51.4554 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 68.5784 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -173.973 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1885 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 176.1025 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 174.7861 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -4.923 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.5523 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.2689 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.5254 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.6534 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6465 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1213 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.0685 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -3.1637 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.2671 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) 0.028 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -0.4243 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -179.6634 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.8831 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -160.9134 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.5921 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -2.3885 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) 106.3283 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487290 1.488527 0.000000 4 C 2.893455 2.514531 1.487964 0.000000 5 C 2.422620 2.755237 2.504192 1.477828 0.000000 6 C 1.412079 2.401355 2.861933 2.485160 1.388022 7 H 4.007984 2.721079 2.135365 3.496011 4.638140 8 H 1.085437 2.159971 3.464886 3.976858 3.402139 9 H 2.165712 1.091540 2.212014 3.486954 3.831180 10 C 3.650003 2.458562 1.339871 2.498266 3.768183 11 C 4.223030 3.776630 2.491353 1.341395 2.460208 12 H 3.412421 3.844168 3.485209 2.194302 1.091711 13 H 2.167304 3.388073 3.949652 3.463776 2.157101 14 H 4.876601 4.648989 3.489659 2.135073 2.730801 15 H 4.921212 4.232052 2.778949 2.137697 3.465639 16 H 4.567657 3.467985 2.136354 2.789608 4.228354 17 S 3.068253 2.955612 3.111483 2.759445 2.305101 18 O 2.530391 1.943725 2.466967 2.882737 2.871625 19 O 3.703431 4.020527 4.408435 3.903077 2.980022 6 7 8 9 10 6 C 0.000000 7 H 4.816954 0.000000 8 H 2.170820 4.671806 0.000000 9 H 3.398180 2.512334 2.516472 0.000000 10 C 4.172530 1.080831 4.503242 2.692816 0.000000 11 C 3.678539 4.056819 5.302060 4.662409 2.976625 12 H 2.151580 5.607500 4.303350 4.914509 4.666427 13 H 1.091967 5.873346 2.492554 4.299197 5.250164 14 H 4.053580 5.135656 5.935861 5.602245 4.055184 15 H 4.591648 3.775246 5.986244 4.955464 2.746891 16 H 4.873893 1.803252 5.479523 3.771515 1.081176 17 S 2.754176 4.861536 3.842549 3.641427 4.222923 18 O 2.935844 3.790510 3.216646 2.318761 3.416974 19 O 3.149998 6.217915 4.230192 4.684533 5.598433 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538205 2.485204 0.000000 14 H 1.079285 2.487019 4.726493 0.000000 15 H 1.079301 3.749711 5.513116 1.799092 0.000000 16 H 2.750075 4.961338 5.933934 3.775061 2.149281 17 S 3.650067 2.784653 3.413894 4.030394 4.410708 18 O 3.973359 3.723373 3.790416 4.670631 4.515166 19 O 4.746597 3.108402 3.363559 4.890398 5.622348 16 17 18 19 16 H 0.000000 17 S 4.820233 0.000000 18 O 4.231262 1.471495 0.000000 19 O 6.210532 1.429681 2.614479 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588422 0.9422335 0.8590091 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 347.7634975488 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) = 0.644061524304E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0002 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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900568 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349666 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996857 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841807 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854864 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327583 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853437 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838674 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810151 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624157 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628684 Mulliken charges: 1 1 C -0.353759 2 C 0.122851 3 C -0.008086 4 C 0.099432 5 C -0.349666 6 C 0.003143 7 H 0.158193 8 H 0.172581 9 H 0.145136 10 C -0.327583 11 C -0.400773 12 H 0.171409 13 H 0.146563 14 H 0.161326 15 H 0.161896 16 H 0.160330 17 S 1.189849 18 O -0.624157 19 O -0.628684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181178 2 C 0.267987 3 C -0.008086 4 C 0.099432 5 C -0.178258 6 C 0.149705 10 C -0.009061 11 C -0.077551 17 S 1.189849 18 O -0.624157 19 O -0.628684 APT charges: 1 1 C -0.353759 2 C 0.122851 3 C -0.008086 4 C 0.099432 5 C -0.349666 6 C 0.003143 7 H 0.158193 8 H 0.172581 9 H 0.145136 10 C -0.327583 11 C -0.400773 12 H 0.171409 13 H 0.146563 14 H 0.161326 15 H 0.161896 16 H 0.160330 17 S 1.189849 18 O -0.624157 19 O -0.628684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.181178 2 C 0.267987 3 C -0.008086 4 C 0.099432 5 C -0.178258 6 C 0.149705 10 C -0.009061 11 C -0.077551 17 S 1.189849 18 O -0.624157 19 O -0.628684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3392 Z= 0.0812 Tot= 2.4971 N-N= 3.477634975488D+02 E-N=-6.237546839627D+02 KE=-3.449011238997D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.246 15.571 98.093 20.924 3.372 65.971 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 -0.000005674 0.000002723 -0.000006744 2 6 -0.000001796 -0.000005011 0.000006071 3 6 0.000001845 -0.000002338 -0.000000536 4 6 -0.000003121 0.000000365 -0.000000875 5 6 0.000003117 0.000000729 0.000000557 6 6 0.000002583 -0.000002593 0.000000997 7 1 0.000000544 -0.000000402 0.000000137 8 1 0.000000635 -0.000000493 0.000000887 9 1 -0.000000018 0.000000393 0.000000075 10 6 -0.000000220 0.000002474 0.000000598 11 6 0.000000639 -0.000000007 -0.000000531 12 1 -0.000001018 0.000000769 0.000001878 13 1 -0.000001090 0.000000943 0.000001278 14 1 0.000000207 0.000000039 -0.000000073 15 1 0.000000001 -0.000000114 0.000000442 16 1 0.000000140 -0.000000280 -0.000000097 17 16 -0.000002943 -0.000001743 -0.000004906 18 8 0.000004566 0.000004004 0.000000886 19 8 0.000001603 0.000000542 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006744 RMS 0.000002255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010796 RMS 0.000001935 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22899 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53987 0.61818 0.75672 0.76880 Eigenvalues --- 0.83750 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 0.77735 -0.21983 -0.18901 0.18259 -0.16065 R2 R11 D1 R1 D11 1 0.15877 -0.15193 0.14973 -0.14619 -0.14246 RFO step: Lambda0=7.565969656D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67311 0.00001 0.00000 -0.00006 -0.00006 3.67305 R7 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R12 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08772 0.00000 0.00000 -0.00001 -0.00001 2.08770 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58672 0.00000 0.00000 0.00000 0.00000 1.58672 A9 1.66689 0.00000 0.00000 0.00002 0.00002 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A17 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A18 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A20 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08074 0.00001 0.00000 0.00003 0.00003 2.08077 D1 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D2 2.91554 0.00000 0.00000 0.00000 0.00000 2.91553 D3 1.15153 0.00000 0.00000 -0.00002 -0.00002 1.15151 D4 2.78780 0.00000 0.00000 -0.00003 -0.00003 2.78777 D5 -0.06797 0.00000 0.00000 -0.00001 -0.00001 -0.06798 D6 -1.83198 0.00000 0.00000 -0.00003 -0.00003 -1.83201 D7 0.00407 0.00000 0.00000 -0.00001 -0.00001 0.00406 D8 -3.00291 0.00000 0.00000 -0.00004 -0.00004 -3.00296 D9 2.98920 0.00000 0.00000 0.00000 0.00000 2.98920 D10 -0.01778 0.00000 0.00000 -0.00004 -0.00004 -0.01782 D11 0.53468 0.00000 0.00000 0.00001 0.00001 0.53469 D12 -2.58968 0.00000 0.00000 0.00001 0.00001 -2.58967 D13 -2.88149 0.00000 0.00000 0.00000 0.00000 -2.88149 D14 0.27735 0.00000 0.00000 -0.00001 -0.00001 0.27734 D15 -1.19434 0.00000 0.00000 0.00002 0.00002 -1.19432 D16 1.96449 0.00000 0.00000 0.00001 0.00001 1.96450 D17 -0.89807 0.00000 0.00000 -0.00007 -0.00007 -0.89814 D18 1.19692 0.00000 0.00000 -0.00008 -0.00008 1.19683 D19 -3.03640 0.00000 0.00000 -0.00008 -0.00008 -3.03648 D20 -0.07310 0.00000 0.00000 0.00001 0.00001 -0.07309 D21 3.07357 0.00000 0.00000 0.00000 0.00000 3.07357 D22 3.05059 0.00000 0.00000 0.00002 0.00002 3.05061 D23 -0.08592 0.00000 0.00000 0.00000 0.00000 -0.08592 D24 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02709 D25 3.11138 0.00000 0.00000 0.00000 0.00000 3.11138 D26 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D27 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D28 -0.41271 0.00000 0.00000 -0.00004 -0.00004 -0.41275 D29 3.09135 0.00000 0.00000 0.00005 0.00005 3.09140 D30 2.72391 0.00000 0.00000 -0.00003 -0.00003 2.72388 D31 -0.05522 0.00000 0.00000 0.00007 0.00007 -0.05515 D32 3.12880 0.00000 0.00000 0.00002 0.00002 3.12882 D33 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D34 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D35 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D36 0.46920 0.00000 0.00000 0.00004 0.00004 0.46924 D37 -2.80847 0.00000 0.00000 0.00008 0.00008 -2.80839 D38 -3.04721 0.00000 0.00000 -0.00006 -0.00006 -3.04726 D39 -0.04169 0.00000 0.00000 -0.00002 -0.00002 -0.04170 D40 1.85578 0.00000 0.00000 0.00009 0.00009 1.85587 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.856980D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0587 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1641 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6173 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2126 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4171 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2092 -DE/DX = 0.0 ! ! A8 A(3,2,18) 90.9124 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.651 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0405 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2061 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.462 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.229 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.488 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9027 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8064 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3351 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4027 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4462 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5166 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.037 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.41 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6212 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0479 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 65.9778 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7292 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8947 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -104.9648 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2329 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0541 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2683 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0188 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6348 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3774 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.0969 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8908 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -68.4307 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 112.557 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -51.4554 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 68.5784 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -173.973 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1885 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1025 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.7861 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.923 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.5523 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.2689 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5254 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.6534 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6465 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1213 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0685 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1637 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2671 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) 0.028 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4243 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.6634 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8831 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9134 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5921 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3885 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) 106.3283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487290 1.488527 0.000000 4 C 2.893455 2.514531 1.487964 0.000000 5 C 2.422620 2.755237 2.504192 1.477828 0.000000 6 C 1.412079 2.401355 2.861933 2.485160 1.388022 7 H 4.007984 2.721079 2.135365 3.496011 4.638140 8 H 1.085437 2.159971 3.464886 3.976858 3.402139 9 H 2.165712 1.091540 2.212014 3.486954 3.831180 10 C 3.650003 2.458562 1.339871 2.498266 3.768183 11 C 4.223030 3.776630 2.491353 1.341395 2.460208 12 H 3.412421 3.844168 3.485209 2.194302 1.091711 13 H 2.167304 3.388073 3.949652 3.463776 2.157101 14 H 4.876601 4.648989 3.489659 2.135073 2.730801 15 H 4.921212 4.232052 2.778949 2.137697 3.465639 16 H 4.567657 3.467985 2.136354 2.789608 4.228354 17 S 3.068253 2.955612 3.111483 2.759445 2.305101 18 O 2.530391 1.943725 2.466967 2.882737 2.871625 19 O 3.703431 4.020527 4.408435 3.903077 2.980022 6 7 8 9 10 6 C 0.000000 7 H 4.816954 0.000000 8 H 2.170820 4.671806 0.000000 9 H 3.398180 2.512334 2.516472 0.000000 10 C 4.172530 1.080831 4.503242 2.692816 0.000000 11 C 3.678539 4.056819 5.302060 4.662409 2.976625 12 H 2.151580 5.607500 4.303350 4.914509 4.666427 13 H 1.091967 5.873346 2.492554 4.299197 5.250164 14 H 4.053580 5.135656 5.935861 5.602245 4.055184 15 H 4.591648 3.775246 5.986244 4.955464 2.746891 16 H 4.873893 1.803252 5.479523 3.771515 1.081176 17 S 2.754176 4.861536 3.842549 3.641427 4.222923 18 O 2.935844 3.790510 3.216646 2.318761 3.416974 19 O 3.149998 6.217915 4.230192 4.684533 5.598433 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538205 2.485204 0.000000 14 H 1.079285 2.487019 4.726493 0.000000 15 H 1.079301 3.749711 5.513116 1.799092 0.000000 16 H 2.750075 4.961338 5.933934 3.775061 2.149281 17 S 3.650067 2.784653 3.413894 4.030394 4.410708 18 O 3.973359 3.723373 3.790416 4.670631 4.515166 19 O 4.746597 3.108402 3.363559 4.890398 5.622348 16 17 18 19 16 H 0.000000 17 S 4.820233 0.000000 18 O 4.231262 1.471495 0.000000 19 O 6.210532 1.429681 2.614479 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588422 0.9422335 0.8590091 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|JDN15|08-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.121503,-1.598664,1.18613|C,-0 .679724,-1.55406,0.052972|C,-1.560017,-0.376487,-0.179662|C,-1.051819, 0.913796,0.359728|C,0.205125,0.821896,1.131493|C,0.571861,-0.375697,1. 729725|H,-3.087349,-1.455022,-1.211071|H,0.515291,-2.539031,1.558709|H ,-0.884587,-2.453401,-0.530703|C,-2.730833,-0.514078,-0.816462|C,-1.67 644,2.086592,0.176044|H,0.622738,1.762516,1.495727|H,1.305936,-0.38761 2,2.538046|H,-1.315044,3.021479,0.576339|H,-2.597561,2.194012,-0.37612 2|H,-3.417723,0.303402,-0.986315|S,1.39798,0.37205,-0.788982|O,0.65245 5,-0.838579,-1.168279|O,2.759129,0.486212,-0.36681||Version=EM64W-G09R evD.01|State=1-A|HF=0.0064406|RMSD=9.402e-009|RMSF=2.255e-006|Dipole=- 0.9727975,0.1334695,0.031948|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S 1)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:44:44 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\ENDO2TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.121503,-1.598664,1.18613 C,0,-0.679724,-1.55406,0.052972 C,0,-1.560017,-0.376487,-0.179662 C,0,-1.051819,0.913796,0.359728 C,0,0.205125,0.821896,1.131493 C,0,0.571861,-0.375697,1.729725 H,0,-3.087349,-1.455022,-1.211071 H,0,0.515291,-2.539031,1.558709 H,0,-0.884587,-2.453401,-0.530703 C,0,-2.730833,-0.514078,-0.816462 C,0,-1.67644,2.086592,0.176044 H,0,0.622738,1.762516,1.495727 H,0,1.305936,-0.387612,2.538046 H,0,-1.315044,3.021479,0.576339 H,0,-2.597561,2.194012,-0.376122 H,0,-3.417723,0.303402,-0.986315 S,0,1.39798,0.37205,-0.788982 O,0,0.652455,-0.838579,-1.168279 O,0,2.759129,0.486212,-0.36681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0587 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1512 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1641 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6173 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2126 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 97.4171 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2092 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 90.9124 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.5057 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3004 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.651 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0405 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2061 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3312 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.462 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.229 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.488 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9027 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8064 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3351 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4027 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4462 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.5166 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.037 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.41 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6748 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6212 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.2177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3283 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.0479 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 65.9778 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.7292 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8947 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -104.9648 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2329 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.0541 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.2683 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0188 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6348 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.3774 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.0969 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.8908 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -68.4307 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 112.557 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -51.4554 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 68.5784 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -173.973 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1885 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 176.1025 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 174.7861 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -4.923 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.5523 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.2689 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.5254 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.6534 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6465 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1213 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.0685 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -3.1637 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.2671 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) 0.028 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -0.4243 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -179.6634 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.8831 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -160.9134 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.5921 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -2.3885 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) 106.3283 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487290 1.488527 0.000000 4 C 2.893455 2.514531 1.487964 0.000000 5 C 2.422620 2.755237 2.504192 1.477828 0.000000 6 C 1.412079 2.401355 2.861933 2.485160 1.388022 7 H 4.007984 2.721079 2.135365 3.496011 4.638140 8 H 1.085437 2.159971 3.464886 3.976858 3.402139 9 H 2.165712 1.091540 2.212014 3.486954 3.831180 10 C 3.650003 2.458562 1.339871 2.498266 3.768183 11 C 4.223030 3.776630 2.491353 1.341395 2.460208 12 H 3.412421 3.844168 3.485209 2.194302 1.091711 13 H 2.167304 3.388073 3.949652 3.463776 2.157101 14 H 4.876601 4.648989 3.489659 2.135073 2.730801 15 H 4.921212 4.232052 2.778949 2.137697 3.465639 16 H 4.567657 3.467985 2.136354 2.789608 4.228354 17 S 3.068253 2.955612 3.111483 2.759445 2.305101 18 O 2.530391 1.943725 2.466967 2.882737 2.871625 19 O 3.703431 4.020527 4.408435 3.903077 2.980022 6 7 8 9 10 6 C 0.000000 7 H 4.816954 0.000000 8 H 2.170820 4.671806 0.000000 9 H 3.398180 2.512334 2.516472 0.000000 10 C 4.172530 1.080831 4.503242 2.692816 0.000000 11 C 3.678539 4.056819 5.302060 4.662409 2.976625 12 H 2.151580 5.607500 4.303350 4.914509 4.666427 13 H 1.091967 5.873346 2.492554 4.299197 5.250164 14 H 4.053580 5.135656 5.935861 5.602245 4.055184 15 H 4.591648 3.775246 5.986244 4.955464 2.746891 16 H 4.873893 1.803252 5.479523 3.771515 1.081176 17 S 2.754176 4.861536 3.842549 3.641427 4.222923 18 O 2.935844 3.790510 3.216646 2.318761 3.416974 19 O 3.149998 6.217915 4.230192 4.684533 5.598433 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538205 2.485204 0.000000 14 H 1.079285 2.487019 4.726493 0.000000 15 H 1.079301 3.749711 5.513116 1.799092 0.000000 16 H 2.750075 4.961338 5.933934 3.775061 2.149281 17 S 3.650067 2.784653 3.413894 4.030394 4.410708 18 O 3.973359 3.723373 3.790416 4.670631 4.515166 19 O 4.746597 3.108402 3.363559 4.890398 5.622348 16 17 18 19 16 H 0.000000 17 S 4.820233 0.000000 18 O 4.231262 1.471495 0.000000 19 O 6.210532 1.429681 2.614479 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588422 0.9422335 0.8590091 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 347.7634975488 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\ENDO2TS.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) = 0.644061523610E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900568 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349666 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996858 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841807 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854864 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327583 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853437 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838674 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810151 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624157 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628684 Mulliken charges: 1 1 C -0.353759 2 C 0.122851 3 C -0.008086 4 C 0.099432 5 C -0.349666 6 C 0.003142 7 H 0.158193 8 H 0.172581 9 H 0.145136 10 C -0.327583 11 C -0.400773 12 H 0.171409 13 H 0.146563 14 H 0.161326 15 H 0.161896 16 H 0.160330 17 S 1.189849 18 O -0.624157 19 O -0.628684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181178 2 C 0.267987 3 C -0.008086 4 C 0.099432 5 C -0.178258 6 C 0.149705 10 C -0.009061 11 C -0.077551 17 S 1.189849 18 O -0.624157 19 O -0.628684 APT charges: 1 1 C -0.744503 2 C 0.339057 3 C -0.023543 4 C 0.219172 5 C -0.612376 6 C 0.309508 7 H 0.215833 8 H 0.217045 9 H 0.145210 10 C -0.397924 11 C -0.519299 12 H 0.185961 13 H 0.163259 14 H 0.218240 15 H 0.170381 16 H 0.166712 17 S 1.275761 18 O -0.566519 19 O -0.762003 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527458 2 C 0.484267 3 C -0.023543 4 C 0.219172 5 C -0.426415 6 C 0.472767 10 C -0.015379 11 C -0.130678 17 S 1.275761 18 O -0.566519 19 O -0.762003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3392 Z= 0.0812 Tot= 2.4971 N-N= 3.477634975488D+02 E-N=-6.237546839844D+02 KE=-3.449011239348D+01 Exact polarizability: 120.737 11.407 119.329 18.433 3.485 76.846 Approx polarizability: 95.246 15.571 98.093 20.924 3.372 65.971 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 --- -453.4765 -1.1785 -0.8390 -0.1775 0.3198 0.5151 Low frequencies --- 1.7131 57.3979 91.8963 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2479299 41.3801599 34.4266218 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 -- -453.4765 57.3979 91.8963 Red. masses -- 9.1990 3.7855 7.4139 Frc consts -- 1.1145 0.0073 0.0369 IR Inten -- 35.5269 0.1063 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 8 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 12 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 13 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 14 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 15 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 16 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7934 175.8547 222.9856 Red. masses -- 6.3134 10.7397 5.6717 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2282 6.3280 16.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 3 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 7 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 8 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 9 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 13 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 14 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 15 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 16 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7489 307.3493 329.2979 Red. masses -- 4.4656 12.7379 2.6948 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1916 57.4852 7.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 8 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 13 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1325 402.0490 429.1183 Red. masses -- 11.7564 2.5724 3.0362 Frc consts -- 0.8013 0.2450 0.3294 IR Inten -- 81.9608 0.1840 7.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 2 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 3 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 4 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 5 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 7 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 8 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 9 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 13 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 14 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 15 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 16 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 17 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9120 492.4309 550.1951 Red. masses -- 2.7985 3.6324 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3060 3.6339 2.4772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 14 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2459 604.6208 721.5799 Red. masses -- 1.1494 1.4050 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5021 4.0203 4.1215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 2 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 3 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 4 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 5 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 6 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 7 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 8 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 9 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 10 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 13 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 14 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 15 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 16 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7294 824.2751 840.9494 Red. masses -- 1.3367 5.2221 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6934 0.1224 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5510 920.2010 945.9421 Red. masses -- 2.6210 1.4090 1.5571 Frc consts -- 1.1516 0.7029 0.8209 IR Inten -- 4.6633 4.4364 7.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 8 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 9 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 11 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 13 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 14 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0952 981.8000 988.0844 Red. masses -- 1.5578 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4859 13.3676 44.1624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 13 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0054 1039.1606 1137.3058 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1723 115.9176 13.2725 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 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 8 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 9 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 10 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 11 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 12 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 13 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 14 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 15 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 16 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7196 1160.5656 1182.5713 Red. masses -- 1.4847 11.1914 1.0784 Frc consts -- 1.1503 8.8813 0.8885 IR Inten -- 40.8708 200.9636 2.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 14 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5216 1305.5632 1328.9160 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3015 15.3367 17.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 2 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 3 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 4 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 5 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 6 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 7 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 8 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 9 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 10 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 11 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 12 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 13 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 14 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 15 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 16 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2674 1371.2744 1435.2517 Red. masses -- 1.3860 2.4110 4.2108 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1503 31.9688 6.5417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 8 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 14 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 15 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9712 1604.8935 1763.8505 Red. masses -- 10.2211 8.7244 9.9427 Frc consts -- 13.5492 13.2397 18.2255 IR Inten -- 258.6721 48.8288 7.7273 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 8 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 9 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 10 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 11 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 13 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 14 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 15 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 16 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 17 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1975 2723.4165 2729.5727 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0206 37.1296 41.5673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 8 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 13 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 14 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 15 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 16 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1528 2739.2810 2750.0877 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5931 34.8398 135.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 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 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 13 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2532 2780.2981 2790.1348 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5030 217.5273 151.8265 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 8 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 9 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 10 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 13 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 14 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.744671915.386392100.95691 X 0.99861 -0.02360 0.04719 Y 0.02259 0.99950 0.02198 Z -0.04768 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55884 0.94223 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.1 (Joules/Mol) 82.43264 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.76 253.02 320.83 (Kelvin) 376.60 442.21 473.79 489.37 578.46 617.40 654.52 708.50 791.61 862.18 869.91 1038.19 1127.61 1185.95 1209.94 1242.46 1323.96 1361.00 1366.97 1412.59 1421.63 1476.19 1495.12 1636.33 1649.87 1669.79 1701.45 1790.59 1878.41 1912.01 1934.10 1972.96 2065.00 2158.12 2309.08 2537.78 2544.04 3918.38 3927.24 3936.71 3941.21 3956.76 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103182D-43 -43.986394 -101.282415 Total V=0 0.273574D+17 16.437076 37.847765 Vib (Bot) 0.155992D-57 -57.806898 -133.105301 Vib (Bot) 1 0.359881D+01 0.556159 1.280603 Vib (Bot) 2 0.223661D+01 0.349591 0.804963 Vib (Bot) 3 0.139246D+01 0.143784 0.331074 Vib (Bot) 4 0.114376D+01 0.058334 0.134318 Vib (Bot) 5 0.885953D+00 -0.052589 -0.121091 Vib (Bot) 6 0.741414D+00 -0.129939 -0.299197 Vib (Bot) 7 0.616181D+00 -0.210292 -0.484214 Vib (Bot) 8 0.567653D+00 -0.245917 -0.566245 Vib (Bot) 9 0.545874D+00 -0.262907 -0.605367 Vib (Bot) 10 0.442654D+00 -0.353935 -0.814967 Vib (Bot) 11 0.406318D+00 -0.391134 -0.900619 Vib (Bot) 12 0.375461D+00 -0.425435 -0.979600 Vib (Bot) 13 0.335994D+00 -0.473668 -1.090662 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388807 Vib (Bot) 16 0.245790D+00 -0.609436 -1.403278 Vib (V=0) 0.413592D+03 2.616572 6.024879 Vib (V=0) 1 0.413338D+01 0.616305 1.419094 Vib (V=0) 2 0.279182D+01 0.445888 1.026694 Vib (V=0) 3 0.197951D+01 0.296558 0.682850 Vib (V=0) 4 0.174827D+01 0.242609 0.558627 Vib (V=0) 5 0.151731D+01 0.181073 0.416937 Vib (V=0) 6 0.139426D+01 0.144343 0.332361 Vib (V=0) 7 0.129352D+01 0.111774 0.257370 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124026D+01 0.093511 0.215318 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058532 0.134774 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110241D+01 0.042341 0.097494 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772662D+06 5.887990 13.557597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005672 0.000002724 -0.000006745 2 6 -0.000001804 -0.000005009 0.000006074 3 6 0.000001848 -0.000002341 -0.000000535 4 6 -0.000003122 0.000000366 -0.000000876 5 6 0.000003117 0.000000729 0.000000555 6 6 0.000002584 -0.000002593 0.000000996 7 1 0.000000544 -0.000000402 0.000000137 8 1 0.000000635 -0.000000494 0.000000887 9 1 -0.000000017 0.000000392 0.000000075 10 6 -0.000000220 0.000002473 0.000000598 11 6 0.000000639 -0.000000007 -0.000000531 12 1 -0.000001018 0.000000770 0.000001878 13 1 -0.000001091 0.000000943 0.000001278 14 1 0.000000206 0.000000038 -0.000000073 15 1 0.000000002 -0.000000113 0.000000443 16 1 0.000000139 -0.000000279 -0.000000097 17 16 -0.000002942 -0.000001746 -0.000004905 18 8 0.000004574 0.000004010 0.000000885 19 8 0.000001598 0.000000540 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006745 RMS 0.000002256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010789 RMS 0.000001934 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 --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22899 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53987 0.61818 0.75672 0.76880 Eigenvalues --- 0.83750 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 0.77735 -0.21983 -0.18901 0.18259 -0.16065 R2 R11 D1 R1 D11 1 0.15877 -0.15193 0.14973 -0.14619 -0.14246 Angle between quadratic step and forces= 77.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67311 0.00001 0.00000 -0.00006 -0.00006 3.67305 R7 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R12 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08772 0.00000 0.00000 -0.00001 -0.00001 2.08770 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58672 0.00000 0.00000 0.00000 0.00000 1.58672 A9 1.66689 0.00000 0.00000 0.00002 0.00002 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A17 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A18 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A20 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08074 0.00001 0.00000 0.00003 0.00003 2.08077 D1 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D2 2.91554 0.00000 0.00000 0.00000 0.00000 2.91553 D3 1.15153 0.00000 0.00000 -0.00002 -0.00002 1.15151 D4 2.78780 0.00000 0.00000 -0.00003 -0.00003 2.78777 D5 -0.06797 0.00000 0.00000 -0.00001 -0.00001 -0.06798 D6 -1.83198 0.00000 0.00000 -0.00003 -0.00003 -1.83201 D7 0.00407 0.00000 0.00000 -0.00001 -0.00001 0.00406 D8 -3.00291 0.00000 0.00000 -0.00004 -0.00004 -3.00296 D9 2.98920 0.00000 0.00000 0.00000 0.00000 2.98920 D10 -0.01778 0.00000 0.00000 -0.00004 -0.00004 -0.01782 D11 0.53468 0.00000 0.00000 0.00001 0.00001 0.53469 D12 -2.58968 0.00000 0.00000 0.00001 0.00001 -2.58967 D13 -2.88149 0.00000 0.00000 0.00000 0.00000 -2.88149 D14 0.27735 0.00000 0.00000 -0.00001 -0.00001 0.27734 D15 -1.19434 0.00000 0.00000 0.00002 0.00002 -1.19432 D16 1.96449 0.00000 0.00000 0.00001 0.00001 1.96450 D17 -0.89807 0.00000 0.00000 -0.00007 -0.00007 -0.89814 D18 1.19692 0.00000 0.00000 -0.00008 -0.00008 1.19683 D19 -3.03640 0.00000 0.00000 -0.00008 -0.00008 -3.03648 D20 -0.07310 0.00000 0.00000 0.00001 0.00001 -0.07309 D21 3.07357 0.00000 0.00000 0.00000 0.00000 3.07357 D22 3.05059 0.00000 0.00000 0.00002 0.00002 3.05061 D23 -0.08592 0.00000 0.00000 0.00000 0.00000 -0.08592 D24 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02709 D25 3.11138 0.00000 0.00000 0.00000 0.00000 3.11138 D26 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D27 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D28 -0.41271 0.00000 0.00000 -0.00004 -0.00004 -0.41275 D29 3.09135 0.00000 0.00000 0.00005 0.00005 3.09140 D30 2.72391 0.00000 0.00000 -0.00003 -0.00003 2.72388 D31 -0.05522 0.00000 0.00000 0.00007 0.00007 -0.05515 D32 3.12880 0.00000 0.00000 0.00002 0.00002 3.12882 D33 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D34 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D35 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D36 0.46920 0.00000 0.00000 0.00004 0.00004 0.46924 D37 -2.80847 0.00000 0.00000 0.00008 0.00008 -2.80839 D38 -3.04721 0.00000 0.00000 -0.00006 -0.00006 -3.04726 D39 -0.04169 0.00000 0.00000 -0.00002 -0.00002 -0.04170 D40 1.85578 0.00000 0.00000 0.00009 0.00009 1.85587 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.851979D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0587 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1641 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6173 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2126 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4171 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2092 -DE/DX = 0.0 ! ! A8 A(3,2,18) 90.9124 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.651 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0405 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2061 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.462 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.229 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.488 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9027 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8064 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3351 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4027 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4462 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5166 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.037 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.41 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6212 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0479 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 65.9778 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7292 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8947 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -104.9648 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2329 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0541 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2683 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0188 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6348 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3774 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.0969 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8908 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -68.4307 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 112.557 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -51.4554 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 68.5784 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -173.973 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1885 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1025 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.7861 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.923 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.5523 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.2689 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5254 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.6534 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6465 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1213 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0685 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1637 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2671 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) 0.028 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4243 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.6634 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8831 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9134 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5921 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3885 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:44:48 2018.