Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7044. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS.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 -5.41796 2.33746 0. C -4.32834 2.11169 0.77125 C -3.3938 3.18254 1.10832 C -3.67261 4.51511 0.57852 C -4.8484 4.68435 -0.27047 C -5.68708 3.65606 -0.53676 H -1.98995 1.89748 2.1016 H -6.1192 1.53918 -0.24367 H -4.11075 1.12099 1.16937 C -2.22444 2.90247 1.77337 C -2.78589 5.54227 0.74873 H -5.02715 5.68142 -0.67401 H -6.57147 3.78175 -1.15762 H -2.02214 5.56415 1.51815 O -1.13745 4.64661 -0.22639 O -1.08741 2.13 -0.92493 S -0.84016 3.23597 -0.05936 H -2.86298 6.46993 0.19458 H -1.66003 3.65582 2.31075 Add virtual bond connecting atoms O15 and C11 Dist= 4.00D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3539 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4489 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4609 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3741 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4601 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3676 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1143 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1606 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4513 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.426 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8164 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5282 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6548 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6071 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3624 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0304 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5758 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4453 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5916 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.053 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0796 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4933 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6926 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9489 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3558 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2297 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8787 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8902 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3404 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7802 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.457 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0658 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.4663 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2323 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3169 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.5047 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.2239 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 113.8119 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4269 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8397 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2362 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4648 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4593 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0909 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4815 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7979 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2255 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1958 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1653 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8769 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9074 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1202 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1311 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.7638 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2471 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.8403 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3762 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.5228 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9413 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8981 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6868 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9517 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6332 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -20.963 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.1839 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.6418 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 166.1959 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.6572 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.1993 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.305 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1402 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3056 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2492 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -39.9225 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) -164.7693 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) 102.1617 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) 134.3308 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.417957 2.337461 0.000000 2 6 0 -4.328338 2.111688 0.771250 3 6 0 -3.393802 3.182540 1.108323 4 6 0 -3.672610 4.515109 0.578518 5 6 0 -4.848397 4.684349 -0.270468 6 6 0 -5.687083 3.656055 -0.536763 7 1 0 -1.989952 1.897478 2.101602 8 1 0 -6.119204 1.539181 -0.243667 9 1 0 -4.110750 1.120992 1.169366 10 6 0 -2.224439 2.902465 1.773372 11 6 0 -2.785891 5.542272 0.748727 12 1 0 -5.027152 5.681423 -0.674013 13 1 0 -6.571473 3.781753 -1.157622 14 1 0 -2.022142 5.564145 1.518151 15 8 0 -1.137449 4.646605 -0.226392 16 8 0 -1.087411 2.129995 -0.924932 17 16 0 -0.840161 3.235971 -0.059360 18 1 0 -2.862981 6.469927 0.194584 19 1 0 -1.660027 3.655817 2.310750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353909 0.000000 3 C 2.457589 1.460719 0.000000 4 C 2.850100 2.498711 1.460879 0.000000 5 C 2.430110 2.823867 2.504464 1.460101 0.000000 6 C 1.448873 2.437654 2.861759 2.457626 1.353402 7 H 4.044939 2.698846 2.146807 3.464551 4.643713 8 H 1.090125 2.136591 3.457791 3.939284 3.392308 9 H 2.134480 1.089642 2.183511 3.472909 3.913407 10 C 3.696300 2.460888 1.374097 2.474974 3.773268 11 C 4.214164 3.761457 2.463169 1.367591 2.455345 12 H 3.433526 3.914094 3.476920 2.182637 1.090394 13 H 2.180979 3.397252 3.948564 3.457658 2.137923 14 H 4.924209 4.218514 2.778750 2.169662 3.458456 15 O 4.868896 4.195577 3.002679 2.663121 3.711402 16 O 4.433077 3.658002 3.249833 3.825230 4.593263 17 S 4.665518 3.757832 2.808455 3.172672 4.267121 18 H 4.862411 4.634011 3.453057 2.150399 2.710431 19 H 4.604310 3.445907 2.162359 2.790968 4.229216 6 7 8 9 10 6 C 0.000000 7 H 4.870559 0.000000 8 H 2.180319 4.762288 0.000000 9 H 3.438349 2.443313 2.491070 0.000000 10 C 4.230192 1.082921 4.593058 2.663952 0.000000 11 C 3.691506 3.968414 5.302882 4.634642 2.886816 12 H 2.134587 5.589889 4.305339 5.003536 4.644082 13 H 1.087847 5.929871 2.463532 4.306934 5.316068 14 H 4.614680 3.712937 6.007517 4.921945 2.681530 15 O 4.666550 3.701894 5.871479 4.818569 2.867512 16 O 4.861740 3.166789 5.111959 3.813758 3.028265 17 S 4.888460 2.789864 5.548095 4.084073 2.320853 18 H 4.053183 5.030526 5.925142 5.578372 3.953112 19 H 4.932090 1.801208 5.557828 3.705960 1.083917 11 12 13 14 15 11 C 0.000000 12 H 2.658346 0.000000 13 H 4.589578 2.495506 0.000000 14 H 1.084345 3.721481 5.570736 0.000000 15 O 2.114341 4.049815 5.580661 2.160554 0.000000 16 O 4.162884 5.310100 5.732136 4.316916 2.612238 17 S 3.123763 4.887630 5.861057 3.050576 1.451264 18 H 1.083310 2.461673 4.775736 1.810878 2.545424 19 H 2.695589 4.934513 6.013964 2.097869 2.773416 16 17 18 19 16 O 0.000000 17 S 1.426019 0.000000 18 H 4.820889 3.822926 0.000000 19 H 3.622935 2.542808 3.720816 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511636 -1.177206 -0.228370 2 6 0 -1.422017 -1.402979 0.542880 3 6 0 -0.487481 -0.332127 0.879953 4 6 0 -0.766289 1.000442 0.350148 5 6 0 -1.942076 1.169682 -0.498838 6 6 0 -2.780762 0.141388 -0.765133 7 1 0 0.916369 -1.617189 1.873232 8 1 0 -3.212883 -1.975486 -0.472037 9 1 0 -1.204429 -2.393675 0.940996 10 6 0 0.681882 -0.612202 1.545002 11 6 0 0.120430 2.027605 0.520357 12 1 0 -2.120831 2.166756 -0.902383 13 1 0 -3.665152 0.267086 -1.385992 14 1 0 0.884179 2.049478 1.289781 15 8 0 1.768872 1.131938 -0.454762 16 8 0 1.818910 -1.384672 -1.153302 17 16 0 2.066160 -0.278696 -0.287730 18 1 0 0.043340 2.955260 -0.033786 19 1 0 1.246294 0.141150 2.082380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573505 0.8107336 0.6881859 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0236067723 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) = -0.540689132993E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=4.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.62D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.66D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.69D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.17D-09 Max=5.01D-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 -- -1.16681 -1.09746 -1.08134 -1.01611 -0.99004 Alpha occ. eigenvalues -- -0.90317 -0.84643 -0.77317 -0.74605 -0.71335 Alpha occ. eigenvalues -- -0.63315 -0.61075 -0.59152 -0.56373 -0.54193 Alpha occ. eigenvalues -- -0.53456 -0.52734 -0.51713 -0.51027 -0.49633 Alpha occ. eigenvalues -- -0.47878 -0.45418 -0.43913 -0.43360 -0.42418 Alpha occ. eigenvalues -- -0.40013 -0.37874 -0.34194 -0.31077 Alpha virt. eigenvalues -- -0.03594 -0.00765 0.02292 0.03181 0.04506 Alpha virt. eigenvalues -- 0.09305 0.10432 0.14061 0.14285 0.15825 Alpha virt. eigenvalues -- 0.16900 0.18147 0.18727 0.19359 0.20662 Alpha virt. eigenvalues -- 0.20809 0.21285 0.21427 0.21463 0.22302 Alpha virt. eigenvalues -- 0.22471 0.22653 0.23283 0.28500 0.29442 Alpha virt. eigenvalues -- 0.30050 0.30555 0.33642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058529 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.809288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208222 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857324 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838133 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.528597 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.105311 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856248 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846362 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848339 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.646535 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.622921 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.807565 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852439 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826394 Mulliken charges: 1 1 C -0.058529 2 C -0.242620 3 C 0.190712 4 C -0.138558 5 C -0.080335 6 C -0.208222 7 H 0.173721 8 H 0.142676 9 H 0.161867 10 C -0.528597 11 C -0.105311 12 H 0.143752 13 H 0.153638 14 H 0.151661 15 O -0.646535 16 O -0.622921 17 S 1.192435 18 H 0.147561 19 H 0.173606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084146 2 C -0.080752 3 C 0.190712 4 C -0.138558 5 C 0.063418 6 C -0.054584 10 C -0.181271 11 C 0.193910 15 O -0.646535 16 O -0.622921 17 S 1.192435 APT charges: 1 1 C -0.058529 2 C -0.242620 3 C 0.190712 4 C -0.138558 5 C -0.080335 6 C -0.208222 7 H 0.173721 8 H 0.142676 9 H 0.161867 10 C -0.528597 11 C -0.105311 12 H 0.143752 13 H 0.153638 14 H 0.151661 15 O -0.646535 16 O -0.622921 17 S 1.192435 18 H 0.147561 19 H 0.173606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084146 2 C -0.080752 3 C 0.190712 4 C -0.138558 5 C 0.063418 6 C -0.054584 10 C -0.181271 11 C 0.193910 15 O -0.646535 16 O -0.622921 17 S 1.192435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4691 Y= 1.3818 Z= 2.5128 Tot= 2.9058 N-N= 3.410236067723D+02 E-N=-6.106267447201D+02 KE=-3.438710687672D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.302 5.392 124.369 19.152 1.541 50.597 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 0.000009433 0.000002804 0.000009449 2 6 -0.000003201 0.000006220 -0.000012651 3 6 0.000031457 -0.000027294 0.000011076 4 6 -0.000042002 0.000026935 -0.000000472 5 6 -0.000003508 -0.000012445 0.000001162 6 6 0.000017770 0.000005540 0.000008898 7 1 -0.000010939 0.000020386 -0.000008219 8 1 0.000004382 0.000001892 -0.000002428 9 1 -0.000003865 0.000003869 -0.000002037 10 6 -0.000373209 -0.000110278 0.000483386 11 6 -0.000133914 0.000105064 0.000014273 12 1 0.000002891 -0.000004335 0.000007797 13 1 -0.000002988 -0.000000312 0.000003676 14 1 0.000006755 -0.000004771 0.000051667 15 8 0.000148831 -0.000105570 -0.000073621 16 8 0.000013674 0.000000479 0.000013955 17 16 0.000335761 0.000120938 -0.000516560 18 1 0.000007946 -0.000039737 0.000007817 19 1 -0.000005275 0.000010614 0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516560 RMS 0.000122709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001421500 RMS 0.000307759 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03596 0.00538 0.00683 0.00850 0.01070 Eigenvalues --- 0.01433 0.01758 0.01961 0.02274 0.02311 Eigenvalues --- 0.02670 0.02765 0.02878 0.03059 0.03295 Eigenvalues --- 0.03431 0.06433 0.07403 0.08153 0.08690 Eigenvalues --- 0.09779 0.10326 0.10874 0.10938 0.11147 Eigenvalues --- 0.11334 0.13955 0.14783 0.14963 0.16478 Eigenvalues --- 0.19682 0.24107 0.26212 0.26257 0.26455 Eigenvalues --- 0.26982 0.27291 0.27430 0.28030 0.28511 Eigenvalues --- 0.31390 0.40303 0.41859 0.44273 0.46946 Eigenvalues --- 0.49383 0.61042 0.64215 0.67889 0.70913 Eigenvalues --- 0.90925 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.71278 0.30601 -0.29712 -0.25741 0.23927 R18 R19 A29 R7 D17 1 -0.17583 0.14250 -0.13058 0.12147 -0.11567 RFO step: Lambda0=1.726953253D-05 Lambda=-1.98331783D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400688 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55852 -0.00005 0.00000 0.00022 0.00022 2.55874 R2 2.73797 -0.00007 0.00000 -0.00045 -0.00045 2.73753 R3 2.06004 0.00000 0.00000 -0.00002 -0.00002 2.06001 R4 2.76036 0.00001 0.00000 -0.00026 -0.00026 2.76010 R5 2.05912 -0.00001 0.00000 -0.00008 -0.00008 2.05905 R6 2.76066 0.00026 0.00000 -0.00104 -0.00104 2.75962 R7 2.59667 -0.00008 0.00000 0.00037 0.00037 2.59703 R8 2.75919 0.00001 0.00000 -0.00084 -0.00084 2.75835 R9 2.58437 0.00024 0.00000 0.00161 0.00161 2.58598 R10 2.55756 -0.00005 0.00000 0.00034 0.00034 2.55789 R11 2.06055 -0.00001 0.00000 -0.00004 -0.00004 2.06050 R12 2.05573 0.00000 0.00000 -0.00006 -0.00006 2.05568 R13 2.04642 -0.00002 0.00000 -0.00041 -0.00041 2.04602 R14 2.04831 0.00001 0.00000 -0.00036 -0.00036 2.04795 R15 2.04912 0.00005 0.00000 0.00036 0.00036 2.04948 R16 3.99553 0.00053 0.00000 -0.02162 -0.02162 3.97391 R17 2.04716 -0.00004 0.00000 -0.00006 -0.00006 2.04710 R18 4.08285 0.00011 0.00000 -0.00140 -0.00140 4.08145 R19 2.74249 -0.00010 0.00000 0.00107 0.00107 2.74356 R20 2.69479 -0.00001 0.00000 -0.00026 -0.00026 2.69452 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12107 0.00000 0.00000 -0.00011 -0.00011 2.12096 A3 2.05346 0.00000 0.00000 0.00013 0.00013 2.05359 A4 2.12244 0.00007 0.00000 -0.00012 -0.00012 2.12233 A5 2.11817 -0.00004 0.00000 -0.00003 -0.00003 2.11814 A6 2.04257 -0.00003 0.00000 0.00015 0.00015 2.04271 A7 2.05209 -0.00006 0.00000 -0.00003 -0.00003 2.05205 A8 2.10217 -0.00024 0.00000 0.00007 0.00007 2.10224 A9 2.12217 0.00032 0.00000 -0.00010 -0.00010 2.12208 A10 2.06041 -0.00010 0.00000 0.00045 0.00045 2.06087 A11 2.11324 0.00063 0.00000 -0.00078 -0.00078 2.11245 A12 2.10300 -0.00051 0.00000 0.00015 0.00015 2.10316 A13 2.12394 0.00009 0.00000 -0.00017 -0.00017 2.12377 A14 2.04114 -0.00005 0.00000 0.00027 0.00027 2.04141 A15 2.11806 -0.00004 0.00000 -0.00010 -0.00010 2.11796 A16 2.09840 0.00000 0.00000 -0.00013 -0.00013 2.09827 A17 2.05737 0.00000 0.00000 0.00020 0.00020 2.05757 A18 2.12739 0.00000 0.00000 -0.00006 -0.00006 2.12732 A19 2.11779 0.00000 0.00000 0.00006 0.00006 2.11785 A20 2.14292 -0.00001 0.00000 0.00025 0.00025 2.14317 A21 1.96274 0.00001 0.00000 0.00025 0.00025 1.96299 A22 2.16536 -0.00016 0.00000 -0.00118 -0.00119 2.16417 A23 1.70111 0.00142 0.00000 0.00315 0.00315 1.70426 A24 2.13336 -0.00009 0.00000 -0.00042 -0.00043 2.13293 A25 1.97775 0.00022 0.00000 0.00084 0.00083 1.97859 A26 1.75414 -0.00107 0.00000 -0.00604 -0.00604 1.74810 A27 2.11576 0.00102 0.00000 0.00247 0.00246 2.11822 A28 1.98639 0.00070 0.00000 0.00060 0.00062 1.98701 A29 2.27638 0.00004 0.00000 0.00073 0.00073 2.27711 D1 0.01465 -0.00007 0.00000 0.00007 0.00007 0.01472 D2 -3.12826 -0.00013 0.00000 -0.00013 -0.00013 -3.12840 D3 -3.13225 0.00002 0.00000 -0.00002 -0.00002 -3.13227 D4 0.00802 -0.00005 0.00000 -0.00022 -0.00022 0.00780 D5 -0.00159 0.00006 0.00000 0.00002 0.00002 -0.00156 D6 3.13254 0.00007 0.00000 0.00011 0.00011 3.13265 D7 -3.13807 -0.00002 0.00000 0.00011 0.00011 -3.13796 D8 -0.00394 -0.00001 0.00000 0.00019 0.00019 -0.00375 D9 -0.00342 -0.00005 0.00000 0.00039 0.00039 -0.00303 D10 -3.02231 -0.00028 0.00000 0.00094 0.00094 -3.02137 D11 3.13944 0.00002 0.00000 0.00058 0.00058 3.14003 D12 0.12056 -0.00021 0.00000 0.00113 0.00113 0.12169 D13 -0.01955 0.00016 0.00000 -0.00092 -0.00092 -0.02047 D14 -3.03916 0.00003 0.00000 0.00070 0.00070 -3.03846 D15 2.99784 0.00036 0.00000 -0.00146 -0.00146 2.99639 D16 -0.02177 0.00023 0.00000 0.00016 0.00016 -0.02161 D17 -0.04957 0.00010 0.00000 0.00240 0.00240 -0.04717 D18 -2.79909 0.00011 0.00000 0.00059 0.00059 -2.79851 D19 -3.06345 -0.00011 0.00000 0.00296 0.00296 -3.06049 D20 0.47021 -0.00010 0.00000 0.00115 0.00115 0.47137 D21 0.03313 -0.00018 0.00000 0.00105 0.00105 0.03417 D22 -3.11867 -0.00011 0.00000 0.00053 0.00053 -3.11814 D23 3.05348 0.00004 0.00000 -0.00063 -0.00063 3.05285 D24 -0.09832 0.00010 0.00000 -0.00114 -0.00114 -0.09946 D25 -0.36587 0.00015 0.00000 -0.01011 -0.01011 -0.37598 D26 1.03295 0.00087 0.00000 0.00264 0.00264 1.03560 D27 2.90845 0.00052 0.00000 -0.00271 -0.00271 2.90574 D28 2.90067 -0.00001 0.00000 -0.00847 -0.00847 2.89220 D29 -1.98369 0.00071 0.00000 0.00428 0.00428 -1.97941 D30 -0.10820 0.00035 0.00000 -0.00107 -0.00107 -0.10927 D31 -0.02278 0.00007 0.00000 -0.00059 -0.00059 -0.02336 D32 3.12659 0.00006 0.00000 -0.00068 -0.00068 3.12591 D33 3.12947 0.00000 0.00000 -0.00006 -0.00006 3.12942 D34 -0.00435 -0.00001 0.00000 -0.00014 -0.00014 -0.00449 D35 -0.69678 0.00003 0.00000 -0.00051 -0.00052 -0.69730 D36 -2.87577 -0.00001 0.00000 0.00068 0.00068 -2.87508 D37 1.78306 -0.00006 0.00000 -0.00149 -0.00148 1.78157 D38 2.34451 0.00008 0.00000 0.00006 0.00005 2.34457 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.012653 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-1.277676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.419047 2.337427 0.001310 2 6 0 -4.329989 2.111359 0.773469 3 6 0 -3.394573 3.181573 1.109539 4 6 0 -3.671924 4.513316 0.578414 5 6 0 -4.846237 4.683070 -0.271746 6 6 0 -5.686262 3.655425 -0.537228 7 1 0 -1.990336 1.895962 2.101620 8 1 0 -6.121009 1.539576 -0.241652 9 1 0 -4.113881 1.120984 1.173076 10 6 0 -2.225123 2.901059 1.774650 11 6 0 -2.782697 5.539613 0.747601 12 1 0 -5.023521 5.679808 -0.676707 13 1 0 -6.570170 3.781608 -1.158624 14 1 0 -2.024805 5.563720 1.522998 15 8 0 -1.143058 4.652471 -0.225413 16 8 0 -1.086619 2.136691 -0.929534 17 16 0 -0.840622 3.241836 -0.062774 18 1 0 -2.857132 6.465778 0.190675 19 1 0 -1.660205 3.653954 2.311752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457488 1.460584 0.000000 4 C 2.849558 2.498098 1.460327 0.000000 5 C 2.429961 2.823594 2.503951 1.459658 0.000000 6 C 1.448636 2.437528 2.861506 2.457274 1.353579 7 H 4.045028 2.698955 2.146835 3.463875 4.642952 8 H 1.090113 2.136623 3.457647 3.938737 3.392271 9 H 2.134532 1.089601 2.183453 3.472299 3.913094 10 C 3.696426 2.460985 1.374290 2.474588 3.772736 11 C 4.214415 3.761344 2.462873 1.368443 2.455796 12 H 3.433316 3.913800 3.476396 2.182396 1.090372 13 H 2.180869 3.397223 3.948293 3.457243 2.138021 14 H 4.923960 4.218348 2.778819 2.169928 3.457908 15 O 4.867742 4.196611 3.002492 2.657191 3.703595 16 O 4.435842 3.663374 3.252114 3.821787 4.588187 17 S 4.667337 3.762042 2.810803 3.169235 4.262132 18 H 4.862360 4.633565 3.452413 2.150892 2.710797 19 H 4.604376 3.445818 2.162520 2.791053 4.228988 6 7 8 9 10 6 C 0.000000 7 H 4.870226 0.000000 8 H 2.180180 4.762394 0.000000 9 H 3.438155 2.443815 2.491031 0.000000 10 C 4.230051 1.082706 4.593151 2.664200 0.000000 11 C 3.692106 3.967038 5.303135 4.634367 2.885773 12 H 2.134668 5.588990 4.305261 5.003201 4.643450 13 H 1.087818 5.929564 2.463593 4.306866 5.315910 14 H 4.614367 3.713278 6.007213 4.921847 2.682018 15 O 4.661763 3.705577 5.871147 4.822132 2.870289 16 O 4.859750 3.172152 5.116132 3.823211 3.032006 17 S 4.886347 2.796036 5.550871 4.091400 2.325747 18 H 4.053628 5.028544 5.925138 5.577755 3.951662 19 H 4.932122 1.801021 5.557809 3.705813 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658872 0.000000 13 H 4.590123 2.495502 0.000000 14 H 1.084537 3.720817 5.570221 0.000000 15 O 2.102901 4.039441 5.575198 2.159812 0.000000 16 O 4.155640 5.302528 5.729534 4.317364 2.613068 17 S 3.115789 4.880294 5.858324 3.050919 1.451831 18 H 1.083277 2.462385 4.776194 1.811508 2.529675 19 H 2.694859 4.934255 6.013947 2.098159 2.775190 16 17 18 19 16 O 0.000000 17 S 1.425879 0.000000 18 H 4.809426 3.811083 0.000000 19 H 3.624504 2.545571 3.719940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515614 -1.170947 -0.231149 2 6 0 -1.427858 -1.401923 0.541394 3 6 0 -0.489642 -0.335184 0.880691 4 6 0 -0.762707 0.998566 0.352389 5 6 0 -1.935814 1.173652 -0.498355 6 6 0 -2.778577 0.149046 -0.766888 7 1 0 0.910051 -1.627108 1.870991 8 1 0 -3.219669 -1.966211 -0.476521 9 1 0 -1.214942 -2.393829 0.938910 10 6 0 0.678437 -0.620592 1.546129 11 6 0 0.129333 2.021903 0.524665 12 1 0 -2.109885 2.171822 -0.901179 13 1 0 -3.661597 0.279200 -1.388727 14 1 0 0.886642 2.042048 1.300744 15 8 0 1.767221 1.132263 -0.449017 16 8 0 1.816995 -1.382052 -1.158853 17 16 0 2.065452 -0.279608 -0.289359 18 1 0 0.058035 2.949551 -0.030200 19 1 0 1.245074 0.129439 2.085424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575416 0.8107806 0.6888909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0644997882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001536 0.000168 0.001007 Ang= -0.21 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) = -0.540825205007E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002186 0.000002741 -0.000002086 2 6 0.000003104 0.000001451 0.000002153 3 6 -0.000010220 0.000004111 -0.000006434 4 6 -0.000014985 -0.000014324 -0.000001578 5 6 0.000003804 0.000001270 0.000003883 6 6 -0.000001345 -0.000004361 0.000000251 7 1 -0.000000734 -0.000000540 0.000001195 8 1 0.000000027 0.000000022 -0.000000020 9 1 0.000000045 0.000000059 -0.000000052 10 6 0.000009275 0.000001367 0.000000513 11 6 0.000023844 0.000000621 -0.000007859 12 1 -0.000000028 -0.000000061 0.000000007 13 1 0.000000155 -0.000000038 0.000000021 14 1 -0.000001767 0.000000207 0.000004168 15 8 -0.000006225 0.000017286 0.000001397 16 8 -0.000000368 -0.000001031 -0.000000537 17 16 0.000002122 -0.000012508 0.000001808 18 1 -0.000003341 0.000003506 0.000001139 19 1 -0.000001177 0.000000219 0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023844 RMS 0.000005860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015347 RMS 0.000002983 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03652 0.00538 0.00683 0.00851 0.01071 Eigenvalues --- 0.01435 0.01758 0.01963 0.02274 0.02312 Eigenvalues --- 0.02667 0.02765 0.02888 0.03059 0.03298 Eigenvalues --- 0.03430 0.06433 0.07402 0.08155 0.08690 Eigenvalues --- 0.09778 0.10326 0.10874 0.10938 0.11147 Eigenvalues --- 0.11334 0.13955 0.14783 0.14964 0.16478 Eigenvalues --- 0.19682 0.24108 0.26212 0.26257 0.26455 Eigenvalues --- 0.26984 0.27292 0.27430 0.28030 0.28512 Eigenvalues --- 0.31398 0.40304 0.41859 0.44275 0.46947 Eigenvalues --- 0.49382 0.61040 0.64215 0.67890 0.70913 Eigenvalues --- 0.90920 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.71353 0.30447 -0.29782 -0.25827 0.23830 R18 R19 A29 R7 D17 1 -0.17494 0.14325 -0.13020 0.12181 -0.11521 RFO step: Lambda0=4.706941802D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006336 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 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 -0.00001 0.00000 0.00001 0.00001 2.75963 R7 2.59703 0.00001 0.00000 -0.00002 -0.00002 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00002 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97391 -0.00001 0.00000 0.00024 0.00024 3.97414 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08145 0.00000 0.00000 0.00007 0.00007 4.08153 R19 2.74356 0.00001 0.00000 -0.00001 -0.00001 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 -0.00001 0.00000 -0.00001 -0.00001 2.11244 A12 2.10316 0.00000 0.00000 0.00002 0.00002 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11785 0.00000 0.00000 0.00002 0.00002 2.11786 A20 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A23 1.70426 0.00000 0.00000 0.00002 0.00002 1.70428 A24 2.13293 0.00000 0.00000 0.00000 0.00000 2.13292 A25 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A26 1.74810 0.00000 0.00000 0.00009 0.00009 1.74819 A27 2.11822 0.00000 0.00000 -0.00005 -0.00005 2.11817 A28 1.98701 0.00000 0.00000 -0.00003 -0.00003 1.98698 A29 2.27711 0.00000 0.00000 0.00004 0.00004 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00156 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D7 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D8 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00303 0.00000 0.00000 -0.00003 -0.00003 -0.00306 D10 -3.02137 0.00000 0.00000 -0.00009 -0.00009 -3.02145 D11 3.14003 0.00000 0.00000 -0.00003 -0.00003 3.14000 D12 0.12169 0.00000 0.00000 -0.00008 -0.00008 0.12160 D13 -0.02047 0.00000 0.00000 0.00006 0.00006 -0.02041 D14 -3.03846 0.00000 0.00000 0.00002 0.00002 -3.03844 D15 2.99639 0.00000 0.00000 0.00011 0.00011 2.99650 D16 -0.02161 0.00000 0.00000 0.00007 0.00007 -0.02154 D17 -0.04717 0.00000 0.00000 0.00002 0.00002 -0.04716 D18 -2.79851 0.00000 0.00000 -0.00012 -0.00012 -2.79863 D19 -3.06049 0.00000 0.00000 -0.00004 -0.00004 -3.06052 D20 0.47137 0.00000 0.00000 -0.00017 -0.00017 0.47119 D21 0.03417 0.00000 0.00000 -0.00005 -0.00005 0.03413 D22 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D23 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 -0.37598 0.00000 0.00000 0.00008 0.00008 -0.37590 D26 1.03560 0.00000 0.00000 0.00001 0.00001 1.03561 D27 2.90574 0.00000 0.00000 0.00014 0.00014 2.90588 D28 2.89220 0.00000 0.00000 0.00005 0.00005 2.89224 D29 -1.97941 0.00000 0.00000 -0.00002 -0.00002 -1.97944 D30 -0.10927 0.00000 0.00000 0.00011 0.00011 -0.10916 D31 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02336 D32 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69730 0.00000 0.00000 0.00002 0.00002 -0.69728 D36 -2.87508 0.00000 0.00000 -0.00001 -0.00001 -2.87509 D37 1.78157 0.00000 0.00000 -0.00003 -0.00003 1.78155 D38 2.34457 0.00000 0.00000 -0.00006 -0.00006 2.34451 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy= 6.431361D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5021 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3436 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7946 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9978 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6467 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2077 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3647 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1588 -DE/DX = 0.0 ! ! A27 A(11,15,17) 121.3648 -DE/DX = 0.0 ! ! A28 A(14,15,17) 113.8472 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2439 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4876 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7918 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2147 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1734 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1116 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9104 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9721 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1727 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0911 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6803 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.238 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7028 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3426 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.353 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0072 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.958 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6563 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9156 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6986 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.542 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4866 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7106 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4121 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2608 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3387 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1015 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -39.9523 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) -164.7301 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) 102.0767 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) 134.3339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.419047 2.337427 0.001310 2 6 0 -4.329989 2.111359 0.773469 3 6 0 -3.394573 3.181573 1.109539 4 6 0 -3.671924 4.513316 0.578414 5 6 0 -4.846237 4.683070 -0.271746 6 6 0 -5.686262 3.655425 -0.537228 7 1 0 -1.990336 1.895962 2.101620 8 1 0 -6.121009 1.539576 -0.241652 9 1 0 -4.113881 1.120984 1.173076 10 6 0 -2.225123 2.901059 1.774650 11 6 0 -2.782697 5.539613 0.747601 12 1 0 -5.023521 5.679808 -0.676707 13 1 0 -6.570170 3.781608 -1.158624 14 1 0 -2.024805 5.563720 1.522998 15 8 0 -1.143058 4.652471 -0.225413 16 8 0 -1.086619 2.136691 -0.929534 17 16 0 -0.840622 3.241836 -0.062774 18 1 0 -2.857132 6.465778 0.190675 19 1 0 -1.660205 3.653954 2.311752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457488 1.460584 0.000000 4 C 2.849558 2.498098 1.460327 0.000000 5 C 2.429961 2.823594 2.503951 1.459658 0.000000 6 C 1.448636 2.437528 2.861506 2.457274 1.353579 7 H 4.045028 2.698955 2.146835 3.463875 4.642952 8 H 1.090113 2.136623 3.457647 3.938737 3.392271 9 H 2.134532 1.089601 2.183453 3.472299 3.913094 10 C 3.696426 2.460985 1.374290 2.474588 3.772736 11 C 4.214415 3.761344 2.462873 1.368443 2.455796 12 H 3.433316 3.913800 3.476396 2.182396 1.090372 13 H 2.180869 3.397223 3.948293 3.457243 2.138021 14 H 4.923960 4.218348 2.778819 2.169928 3.457908 15 O 4.867742 4.196611 3.002492 2.657191 3.703595 16 O 4.435842 3.663374 3.252114 3.821787 4.588187 17 S 4.667337 3.762042 2.810803 3.169235 4.262132 18 H 4.862360 4.633565 3.452413 2.150892 2.710797 19 H 4.604376 3.445818 2.162520 2.791053 4.228988 6 7 8 9 10 6 C 0.000000 7 H 4.870226 0.000000 8 H 2.180180 4.762394 0.000000 9 H 3.438155 2.443815 2.491031 0.000000 10 C 4.230051 1.082706 4.593151 2.664200 0.000000 11 C 3.692106 3.967038 5.303135 4.634367 2.885773 12 H 2.134668 5.588990 4.305261 5.003201 4.643450 13 H 1.087818 5.929564 2.463593 4.306866 5.315910 14 H 4.614367 3.713278 6.007213 4.921847 2.682018 15 O 4.661763 3.705577 5.871147 4.822132 2.870289 16 O 4.859750 3.172152 5.116132 3.823211 3.032006 17 S 4.886347 2.796036 5.550871 4.091400 2.325747 18 H 4.053628 5.028544 5.925138 5.577755 3.951662 19 H 4.932122 1.801021 5.557809 3.705813 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658872 0.000000 13 H 4.590123 2.495502 0.000000 14 H 1.084537 3.720817 5.570221 0.000000 15 O 2.102901 4.039441 5.575198 2.159812 0.000000 16 O 4.155640 5.302528 5.729534 4.317364 2.613068 17 S 3.115789 4.880294 5.858324 3.050919 1.451831 18 H 1.083277 2.462385 4.776194 1.811508 2.529675 19 H 2.694859 4.934255 6.013947 2.098159 2.775190 16 17 18 19 16 O 0.000000 17 S 1.425879 0.000000 18 H 4.809426 3.811083 0.000000 19 H 3.624504 2.545571 3.719940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515614 -1.170947 -0.231149 2 6 0 -1.427858 -1.401923 0.541394 3 6 0 -0.489642 -0.335184 0.880691 4 6 0 -0.762707 0.998566 0.352389 5 6 0 -1.935814 1.173652 -0.498355 6 6 0 -2.778577 0.149046 -0.766888 7 1 0 0.910051 -1.627108 1.870991 8 1 0 -3.219669 -1.966211 -0.476521 9 1 0 -1.214942 -2.393829 0.938910 10 6 0 0.678437 -0.620592 1.546129 11 6 0 0.129333 2.021903 0.524665 12 1 0 -2.109885 2.171822 -0.901179 13 1 0 -3.661597 0.279200 -1.388727 14 1 0 0.886642 2.042048 1.300744 15 8 0 1.767221 1.132263 -0.449017 16 8 0 1.816995 -1.382052 -1.158853 17 16 0 2.065452 -0.279608 -0.289359 18 1 0 0.058035 2.949551 -0.030200 19 1 0 1.245074 0.129439 2.085424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575416 0.8107806 0.6888909 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141929 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079270 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209062 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529647 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101460 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848864 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645467 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621923 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826669 Mulliken charges: 1 1 C -0.058286 2 C -0.243027 3 C 0.191578 4 C -0.141929 5 C -0.079270 6 C -0.209062 7 H 0.173596 8 H 0.142547 9 H 0.161786 10 C -0.529647 11 C -0.101460 12 H 0.143517 13 H 0.153604 14 H 0.151136 15 O -0.645467 16 O -0.621923 17 S 1.191555 18 H 0.147420 19 H 0.173331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081241 3 C 0.191578 4 C -0.141929 5 C 0.064247 6 C -0.055458 10 C -0.182721 11 C 0.197096 15 O -0.645467 16 O -0.621923 17 S 1.191555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4338 Y= 1.3980 Z= 2.4960 Tot= 2.8936 N-N= 3.410644997882D+02 E-N=-6.107091173024D+02 KE=-3.438856288115D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FTS|RPM6|ZDO|C8H8O2S1|ST3515|24-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-5.4190470283,2.3374269893,0.0 013096124|C,-4.3299888681,2.1113587432,0.7734687229|C,-3.394573009,3.1 815729838,1.1095387269|C,-3.6719237888,4.5133158767,0.5784144657|C,-4. 8462368993,4.6830699159,-0.2717458273|C,-5.6862623586,3.6554251277,-0. 5372279584|H,-1.9903359661,1.8959624913,2.1016200898|H,-6.1210088918,1 .5395764249,-0.2416517839|H,-4.1138811726,1.1209844202,1.1730757118|C, -2.2251232983,2.9010587779,1.7746500721|C,-2.7826967942,5.5396132655,0 .7476012472|H,-5.0235212852,5.6798083885,-0.6767069304|H,-6.5701700808 ,3.7816079344,-1.1586239077|H,-2.0248051135,5.5637197494,1.5229976407| O,-1.1430583605,4.6524714012,-0.225412553|O,-1.0866192847,2.1366910929 ,-0.929534345|S,-0.8406224676,3.2418355939,-0.0627740802|H,-2.85713202 91,6.4657777642,0.1906749145|H,-1.6602048937,3.653954189,2.3117521818| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.768e-009|RMSF =5.860e-006|Dipole=-0.1714403,0.5517788,0.9808961|PG=C01 [X(C8H8O2S1)] ||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:21:23 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: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.4190470283,2.3374269893,0.0013096124 C,0,-4.3299888681,2.1113587432,0.7734687229 C,0,-3.394573009,3.1815729838,1.1095387269 C,0,-3.6719237888,4.5133158767,0.5784144657 C,0,-4.8462368993,4.6830699159,-0.2717458273 C,0,-5.6862623586,3.6554251277,-0.5372279584 H,0,-1.9903359661,1.8959624913,2.1016200898 H,0,-6.1210088918,1.5395764249,-0.2416517839 H,0,-4.1138811726,1.1209844202,1.1730757118 C,0,-2.2251232983,2.9010587779,1.7746500721 C,0,-2.7826967942,5.5396132655,0.7476012472 H,0,-5.0235212852,5.6798083885,-0.6767069304 H,0,-6.5701700808,3.7816079344,-1.1586239077 H,0,-2.0248051135,5.5637197494,1.5229976407 O,0,-1.1430583605,4.6524714012,-0.225412553 O,0,-1.0866192847,2.1366910929,-0.929534345 S,0,-0.8406224676,3.2418355939,-0.0627740802 H,0,-2.8571320291,6.4657777642,0.1906749145 H,0,-1.6602048937,3.653954189,2.3117521818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0347 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5021 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3436 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7946 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4712 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9978 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6467 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2077 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3647 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1588 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.3648 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 113.8472 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4689 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8435 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2439 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4876 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7918 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2147 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1734 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1116 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9104 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9721 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1727 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0911 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6803 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.238 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7028 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3426 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.353 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.0072 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.958 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6563 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9156 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6986 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.542 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.3353 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4866 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7106 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4121 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2608 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3387 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1015 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -39.9523 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) -164.7301 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) 102.0767 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) 134.3339 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 -5.419047 2.337427 0.001310 2 6 0 -4.329989 2.111359 0.773469 3 6 0 -3.394573 3.181573 1.109539 4 6 0 -3.671924 4.513316 0.578414 5 6 0 -4.846237 4.683070 -0.271746 6 6 0 -5.686262 3.655425 -0.537228 7 1 0 -1.990336 1.895962 2.101620 8 1 0 -6.121009 1.539576 -0.241652 9 1 0 -4.113881 1.120984 1.173076 10 6 0 -2.225123 2.901059 1.774650 11 6 0 -2.782697 5.539613 0.747601 12 1 0 -5.023521 5.679808 -0.676707 13 1 0 -6.570170 3.781608 -1.158624 14 1 0 -2.024805 5.563720 1.522998 15 8 0 -1.143058 4.652471 -0.225413 16 8 0 -1.086619 2.136691 -0.929534 17 16 0 -0.840622 3.241836 -0.062774 18 1 0 -2.857132 6.465778 0.190675 19 1 0 -1.660205 3.653954 2.311752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457488 1.460584 0.000000 4 C 2.849558 2.498098 1.460327 0.000000 5 C 2.429961 2.823594 2.503951 1.459658 0.000000 6 C 1.448636 2.437528 2.861506 2.457274 1.353579 7 H 4.045028 2.698955 2.146835 3.463875 4.642952 8 H 1.090113 2.136623 3.457647 3.938737 3.392271 9 H 2.134532 1.089601 2.183453 3.472299 3.913094 10 C 3.696426 2.460985 1.374290 2.474588 3.772736 11 C 4.214415 3.761344 2.462873 1.368443 2.455796 12 H 3.433316 3.913800 3.476396 2.182396 1.090372 13 H 2.180869 3.397223 3.948293 3.457243 2.138021 14 H 4.923960 4.218348 2.778819 2.169928 3.457908 15 O 4.867742 4.196611 3.002492 2.657191 3.703595 16 O 4.435842 3.663374 3.252114 3.821787 4.588187 17 S 4.667337 3.762042 2.810803 3.169235 4.262132 18 H 4.862360 4.633565 3.452413 2.150892 2.710797 19 H 4.604376 3.445818 2.162520 2.791053 4.228988 6 7 8 9 10 6 C 0.000000 7 H 4.870226 0.000000 8 H 2.180180 4.762394 0.000000 9 H 3.438155 2.443815 2.491031 0.000000 10 C 4.230051 1.082706 4.593151 2.664200 0.000000 11 C 3.692106 3.967038 5.303135 4.634367 2.885773 12 H 2.134668 5.588990 4.305261 5.003201 4.643450 13 H 1.087818 5.929564 2.463593 4.306866 5.315910 14 H 4.614367 3.713278 6.007213 4.921847 2.682018 15 O 4.661763 3.705577 5.871147 4.822132 2.870289 16 O 4.859750 3.172152 5.116132 3.823211 3.032006 17 S 4.886347 2.796036 5.550871 4.091400 2.325747 18 H 4.053628 5.028544 5.925138 5.577755 3.951662 19 H 4.932122 1.801021 5.557809 3.705813 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658872 0.000000 13 H 4.590123 2.495502 0.000000 14 H 1.084537 3.720817 5.570221 0.000000 15 O 2.102901 4.039441 5.575198 2.159812 0.000000 16 O 4.155640 5.302528 5.729534 4.317364 2.613068 17 S 3.115789 4.880294 5.858324 3.050919 1.451831 18 H 1.083277 2.462385 4.776194 1.811508 2.529675 19 H 2.694859 4.934255 6.013947 2.098159 2.775190 16 17 18 19 16 O 0.000000 17 S 1.425879 0.000000 18 H 4.809426 3.811083 0.000000 19 H 3.624504 2.545571 3.719940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515614 -1.170947 -0.231149 2 6 0 -1.427858 -1.401923 0.541394 3 6 0 -0.489642 -0.335184 0.880691 4 6 0 -0.762707 0.998566 0.352389 5 6 0 -1.935814 1.173652 -0.498355 6 6 0 -2.778577 0.149046 -0.766888 7 1 0 0.910051 -1.627108 1.870991 8 1 0 -3.219669 -1.966211 -0.476521 9 1 0 -1.214942 -2.393829 0.938910 10 6 0 0.678437 -0.620592 1.546129 11 6 0 0.129333 2.021903 0.524665 12 1 0 -2.109885 2.171822 -0.901179 13 1 0 -3.661597 0.279200 -1.388727 14 1 0 0.886642 2.042048 1.300744 15 8 0 1.767221 1.132263 -0.449017 16 8 0 1.816995 -1.382052 -1.158853 17 16 0 2.065452 -0.279608 -0.289359 18 1 0 0.058035 2.949551 -0.030200 19 1 0 1.245074 0.129439 2.085424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575416 0.8107806 0.6888909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0644997882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS.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) = -0.540825204826E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141929 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079270 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209062 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529647 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101460 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848864 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645467 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621923 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826669 Mulliken charges: 1 1 C -0.058286 2 C -0.243027 3 C 0.191578 4 C -0.141929 5 C -0.079270 6 C -0.209062 7 H 0.173596 8 H 0.142547 9 H 0.161786 10 C -0.529647 11 C -0.101460 12 H 0.143517 13 H 0.153604 14 H 0.151136 15 O -0.645467 16 O -0.621923 17 S 1.191555 18 H 0.147420 19 H 0.173331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081241 3 C 0.191578 4 C -0.141929 5 C 0.064247 6 C -0.055458 10 C -0.182721 11 C 0.197096 15 O -0.645467 16 O -0.621923 17 S 1.191555 APT charges: 1 1 C 0.092227 2 C -0.377318 3 C 0.421845 4 C -0.389342 5 C 0.002296 6 C -0.388868 7 H 0.226166 8 H 0.172866 9 H 0.181020 10 C -0.820324 11 C 0.035461 12 H 0.161265 13 H 0.194632 14 H 0.133647 15 O -0.518860 16 O -0.584868 17 S 1.084078 18 H 0.187661 19 H 0.186407 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265093 2 C -0.196298 3 C 0.421845 4 C -0.389342 5 C 0.163561 6 C -0.194236 10 C -0.407751 11 C 0.356770 15 O -0.518860 16 O -0.584868 17 S 1.084078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4338 Y= 1.3980 Z= 2.4960 Tot= 2.8936 N-N= 3.410644997882D+02 E-N=-6.107091172844D+02 KE=-3.438856288220D+01 Exact polarizability: 132.276 0.509 127.161 18.897 -2.745 59.995 Approx polarizability: 99.485 5.272 124.268 19.021 1.583 50.912 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7499 -1.4653 -0.6073 -0.0456 0.2065 0.7960 Low frequencies --- 1.6428 63.4747 84.1415 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2369781 16.0783316 44.7151870 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.7499 63.4747 84.1415 Red. masses -- 7.0656 7.4408 5.2917 Frc consts -- 0.4637 0.0177 0.0221 IR Inten -- 32.7327 1.6154 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1614 176.8083 224.0571 Red. masses -- 6.5549 8.9244 4.8692 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6433 1.3574 19.2489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7087 295.1943 304.7617 Red. masses -- 3.9090 14.1848 9.0897 Frc consts -- 0.1357 0.7283 0.4974 IR Inten -- 0.1948 60.1953 71.0714 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 17 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7789 420.3143 434.7420 Red. masses -- 2.7522 2.6372 2.5785 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3067 2.7085 9.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0648 490.1067 558.0300 Red. masses -- 2.8208 4.8936 6.7869 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1107 0.6707 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.9041 711.1082 747.8642 Red. masses -- 1.1928 2.2609 1.1283 Frc consts -- 0.3472 0.6736 0.3718 IR Inten -- 23.6160 0.2210 5.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6029 821.9271 853.9890 Red. masses -- 1.2638 5.8122 2.9230 Frc consts -- 0.4917 2.3135 1.2560 IR Inten -- 41.4893 3.1843 32.7102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0677 898.2550 948.7354 Red. masses -- 2.8800 1.9733 1.5131 Frc consts -- 1.3564 0.9381 0.8024 IR Inten -- 59.5824 43.8259 4.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9911 962.0422 985.2746 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9172 2.9359 2.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4798 1054.7827 1106.1981 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2270 6.1913 5.2013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2158 1185.7359 1194.5092 Red. masses -- 1.3588 13.4952 1.0618 Frc consts -- 1.0907 11.1791 0.8926 IR Inten -- 6.2856 185.3810 2.8603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 -0.07 -0.31 0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 15 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7797 1307.3377 1322.7538 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4095 25.6495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2585 1382.5791 1446.7179 Red. masses -- 1.8926 1.9372 6.5332 Frc consts -- 2.0603 2.1817 8.0564 IR Inten -- 5.7093 10.9883 22.7801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.1996 1650.1033 1661.8283 Red. masses -- 8.4130 9.6651 9.8384 Frc consts -- 12.2991 15.5053 16.0083 IR Inten -- 116.2122 76.1754 9.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5451 2708.0706 2717.0924 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0521 4.7361 4.7625 IR Inten -- 37.1795 39.7811 50.7870 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2739 2747.3616 2756.1452 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8484 53.2179 80.6438 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7877 2765.5201 2775.9014 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8364 4.7822 IR Inten -- 212.2872 203.1424 125.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.806002225.930292619.77809 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65754 0.81078 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.9 (Joules/Mol) 82.82979 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.06 165.69 254.39 322.37 (Kelvin) 349.20 424.72 438.48 501.81 604.74 625.50 644.66 705.15 802.88 1011.32 1023.12 1076.01 1169.15 1182.57 1228.70 1286.36 1292.39 1365.02 1379.77 1384.16 1417.59 1492.70 1517.60 1591.57 1679.36 1706.01 1718.63 1831.24 1880.96 1903.15 1955.67 1989.22 2081.50 2266.36 2374.13 2391.00 2497.06 3896.30 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720521D-44 -44.142353 -101.641525 Total V=0 0.373451D+17 16.572234 38.158978 Vib (Bot) 0.933088D-58 -58.030077 -133.619191 Vib (Bot) 1 0.325195D+01 0.512144 1.179256 Vib (Bot) 2 0.244598D+01 0.388452 0.894445 Vib (Bot) 3 0.177648D+01 0.249561 0.574634 Vib (Bot) 4 0.113722D+01 0.055845 0.128588 Vib (Bot) 5 0.881314D+00 -0.054869 -0.126341 Vib (Bot) 6 0.806884D+00 -0.093189 -0.214576 Vib (Bot) 7 0.645975D+00 -0.189785 -0.436995 Vib (Bot) 8 0.622336D+00 -0.205975 -0.474276 Vib (Bot) 9 0.529406D+00 -0.276211 -0.636000 Vib (Bot) 10 0.417657D+00 -0.379180 -0.873095 Vib (Bot) 11 0.399300D+00 -0.398701 -0.918043 Vib (Bot) 12 0.383329D+00 -0.416428 -0.958861 Vib (Bot) 13 0.338274D+00 -0.470731 -1.083898 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276350 Vib (V=0) 0.483626D+03 2.684510 6.181312 Vib (V=0) 1 0.379017D+01 0.578658 1.332410 Vib (V=0) 2 0.299656D+01 0.476623 1.097465 Vib (V=0) 3 0.234550D+01 0.370236 0.852500 Vib (V=0) 4 0.174229D+01 0.241119 0.555198 Vib (V=0) 5 0.151327D+01 0.179916 0.414273 Vib (V=0) 6 0.144924D+01 0.161141 0.371041 Vib (V=0) 7 0.131687D+01 0.119544 0.275261 Vib (V=0) 8 0.129831D+01 0.113379 0.261065 Vib (V=0) 9 0.122820D+01 0.089268 0.205547 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056857 0.130919 Vib (V=0) 12 0.113003D+01 0.053091 0.122247 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902007D+06 5.955210 13.712377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002185 0.000002740 -0.000002085 2 6 0.000003103 0.000001451 0.000002151 3 6 -0.000010218 0.000004112 -0.000006432 4 6 -0.000014983 -0.000014323 -0.000001578 5 6 0.000003802 0.000001270 0.000003883 6 6 -0.000001344 -0.000004359 0.000000250 7 1 -0.000000734 -0.000000540 0.000001194 8 1 0.000000027 0.000000022 -0.000000020 9 1 0.000000045 0.000000059 -0.000000052 10 6 0.000009273 0.000001367 0.000000513 11 6 0.000023843 0.000000620 -0.000007859 12 1 -0.000000029 -0.000000061 0.000000008 13 1 0.000000155 -0.000000037 0.000000022 14 1 -0.000001767 0.000000207 0.000004168 15 8 -0.000006226 0.000017284 0.000001400 16 8 -0.000000367 -0.000001032 -0.000000539 17 16 0.000002122 -0.000012505 0.000001806 18 1 -0.000003341 0.000003506 0.000001139 19 1 -0.000001178 0.000000219 0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023843 RMS 0.000005859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015345 RMS 0.000002983 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 --- -0.03915 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06440 0.07428 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13956 0.14789 0.14970 0.16478 Eigenvalues --- 0.19687 0.24029 0.26152 0.26251 0.26430 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28421 Eigenvalues --- 0.31186 0.40347 0.41843 0.44153 0.46898 Eigenvalues --- 0.49351 0.60794 0.64172 0.67702 0.70873 Eigenvalues --- 0.90006 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70899 0.30528 -0.29618 -0.25695 0.23903 R18 R19 A29 R7 D17 1 -0.17501 0.14842 -0.13239 0.12590 -0.11691 Angle between quadratic step and forces= 95.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006137 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 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 -0.00001 0.00000 0.00001 0.00001 2.75963 R7 2.59703 0.00001 0.00000 -0.00002 -0.00002 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00002 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97391 -0.00001 0.00000 0.00022 0.00022 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08145 0.00000 0.00000 0.00007 0.00007 4.08153 R19 2.74356 0.00001 0.00000 -0.00001 -0.00001 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 -0.00001 0.00000 -0.00001 -0.00001 2.11244 A12 2.10316 0.00000 0.00000 0.00002 0.00002 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11785 0.00000 0.00000 0.00002 0.00002 2.11786 A20 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A23 1.70426 0.00000 0.00000 0.00002 0.00002 1.70428 A24 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A26 1.74810 0.00000 0.00000 0.00009 0.00009 1.74819 A27 2.11822 0.00000 0.00000 -0.00004 -0.00004 2.11817 A28 1.98701 0.00000 0.00000 -0.00003 -0.00003 1.98698 A29 2.27711 0.00000 0.00000 0.00004 0.00004 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D7 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D8 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00373 D9 -0.00303 0.00000 0.00000 -0.00003 -0.00003 -0.00306 D10 -3.02137 0.00000 0.00000 -0.00008 -0.00008 -3.02145 D11 3.14003 0.00000 0.00000 -0.00003 -0.00003 3.14000 D12 0.12169 0.00000 0.00000 -0.00008 -0.00008 0.12161 D13 -0.02047 0.00000 0.00000 0.00005 0.00005 -0.02041 D14 -3.03846 0.00000 0.00000 0.00002 0.00002 -3.03844 D15 2.99639 0.00000 0.00000 0.00011 0.00011 2.99649 D16 -0.02161 0.00000 0.00000 0.00007 0.00007 -0.02154 D17 -0.04717 0.00000 0.00000 0.00002 0.00002 -0.04716 D18 -2.79851 0.00000 0.00000 -0.00012 -0.00012 -2.79862 D19 -3.06049 0.00000 0.00000 -0.00004 -0.00004 -3.06052 D20 0.47137 0.00000 0.00000 -0.00017 -0.00017 0.47120 D21 0.03417 0.00000 0.00000 -0.00004 -0.00004 0.03413 D22 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D23 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 -0.37598 0.00000 0.00000 0.00008 0.00008 -0.37590 D26 1.03560 0.00000 0.00000 0.00002 0.00002 1.03562 D27 2.90574 0.00000 0.00000 0.00014 0.00014 2.90588 D28 2.89220 0.00000 0.00000 0.00004 0.00004 2.89224 D29 -1.97941 0.00000 0.00000 -0.00002 -0.00002 -1.97943 D30 -0.10927 0.00000 0.00000 0.00011 0.00011 -0.10917 D31 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02336 D32 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69730 0.00000 0.00000 0.00002 0.00002 -0.69728 D36 -2.87508 0.00000 0.00000 -0.00001 -0.00001 -2.87509 D37 1.78157 0.00000 0.00000 -0.00003 -0.00003 1.78155 D38 2.34457 0.00000 0.00000 -0.00005 -0.00005 2.34451 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy= 5.618245D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5021 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3436 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7946 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9978 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6467 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2077 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3647 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1588 -DE/DX = 0.0 ! ! A27 A(11,15,17) 121.3648 -DE/DX = 0.0 ! ! A28 A(14,15,17) 113.8472 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2439 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4876 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7918 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2147 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1734 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1116 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9104 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9721 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1727 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0911 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6803 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.238 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7028 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3426 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.353 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0072 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.958 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6563 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9156 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6986 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.542 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4866 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7106 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4121 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2608 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3387 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1015 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -39.9523 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) -164.7301 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) 102.0767 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:21:26 2018.