Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6908. 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 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\Thermochemis try\ENDO-OUTER-STARTING.chk Default route: MaxDisk=10GB ---------------------------------- # freq pm6 integral=grid=ultrafine ---------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=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=5,98=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24601 -0.07987 0. C -0.13384 0.88649 -0.03677 C -0.31803 2.0977 -0.88113 C -1.6596 2.31809 -1.44927 C -2.65018 1.41388 -1.31912 C -2.42821 0.16763 -0.59599 H -1.06645 -1.00405 0.54746 H -1.80794 3.25285 -1.98862 H -3.63931 1.57676 -1.74168 H -3.25379 -0.54037 -0.5574 C 0.97941 0.66636 0.68164 H 1.82415 1.34753 0.69622 H 1.12594 -0.20181 1.3032 C 0.67482 2.96174 -1.13614 H 0.55537 3.84526 -1.74406 H 1.68593 2.84275 -0.75908 O 3.6204 1.66026 -0.77195 S 4.02492 0.66534 -1.68112 O 4.30881 0.54289 -3.0525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246006 -0.079872 0.000000 2 6 0 -0.133841 0.886491 -0.036769 3 6 0 -0.318025 2.097700 -0.881127 4 6 0 -1.659601 2.318087 -1.449270 5 6 0 -2.650180 1.413881 -1.319122 6 6 0 -2.428215 0.167632 -0.595991 7 1 0 -1.066453 -1.004055 0.547456 8 1 0 -1.807942 3.252846 -1.988624 9 1 0 -3.639306 1.576763 -1.741681 10 1 0 -3.253792 -0.540373 -0.557400 11 6 0 0.979410 0.666358 0.681642 12 1 0 1.824150 1.347525 0.696222 13 1 0 1.125943 -0.201807 1.303199 14 6 0 0.674821 2.961737 -1.136142 15 1 0 0.555375 3.845258 -1.744063 16 1 0 1.685935 2.842753 -0.759081 17 8 0 3.620400 1.660257 -0.771948 18 16 0 4.024916 0.665345 -1.681124 19 8 0 4.308808 0.542893 -3.052503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473812 0.000000 3 C 2.525738 1.487915 0.000000 4 C 2.832252 2.524395 1.473493 0.000000 5 C 2.437844 2.873070 2.469492 1.347506 0.000000 6 C 1.346878 2.468530 2.873910 2.437890 1.457849 7 H 1.089064 2.187521 3.495980 3.921143 3.440743 8 H 3.921404 3.494566 2.186496 1.089350 2.130584 9 H 3.392017 3.958723 3.470278 2.134080 1.087869 10 H 2.134001 3.470028 3.960170 3.392296 2.182585 11 C 2.444171 1.343093 2.484819 3.772714 4.211385 12 H 3.456595 2.140924 2.764002 4.204955 4.907712 13 H 2.709121 2.137045 3.484832 4.656738 4.872998 14 C 3.772504 2.483788 1.340648 2.441692 3.672189 15 H 4.657615 3.484849 2.135754 2.706524 4.045707 16 H 4.208826 2.767721 2.141461 3.456044 4.599696 17 O 5.225502 3.903015 3.964149 5.363760 6.299228 18 S 5.582486 4.477507 4.642496 5.924445 6.726682 19 O 6.368797 5.380506 5.342273 6.429897 7.224316 6 7 8 9 10 6 C 0.000000 7 H 2.129487 0.000000 8 H 3.441324 5.010261 0.000000 9 H 2.182887 4.303526 2.494820 0.000000 10 H 1.088273 2.494024 4.304346 2.456299 0.000000 11 C 3.673279 2.644587 4.646458 5.294702 4.572901 12 H 4.598322 3.729296 4.902116 5.987092 5.560685 13 H 4.046658 2.453844 5.601644 5.928086 4.770590 14 C 4.210418 4.646940 2.641133 4.571272 5.294688 15 H 4.872864 5.603322 2.448679 4.768797 5.928885 16 H 4.910101 4.907200 3.726544 5.561153 5.990585 17 O 6.232546 5.550314 5.786497 7.324663 7.221034 18 S 6.562631 5.803060 6.388423 7.718462 7.462982 19 O 7.180721 6.651781 6.774239 8.121555 8.036910 11 12 13 14 15 11 C 0.000000 12 H 1.085259 0.000000 13 H 1.077737 1.804535 0.000000 14 C 2.943786 2.698924 4.020188 0.000000 15 H 4.021101 3.715299 5.098048 1.079094 0.000000 16 H 2.703988 2.091104 3.719669 1.085671 1.803711 17 O 3.174207 2.340906 3.741101 3.240822 3.887624 18 S 3.854577 3.310666 4.249963 4.097994 4.706753 19 O 5.004395 4.568796 5.445857 4.767505 5.167774 16 17 18 19 16 H 0.000000 17 O 2.267293 0.000000 18 S 3.325973 1.407155 0.000000 19 O 4.174757 2.631224 1.405799 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 2.285952 -1.437600 0.250789 2 6 0 1.220910 -0.706130 -0.458267 3 6 0 1.294851 0.779857 -0.441999 4 6 0 2.520246 1.381558 0.112567 5 6 0 3.484700 0.639061 0.690753 6 6 0 3.350658 -0.809513 0.785568 7 1 0 2.173855 -2.519282 0.309604 8 1 0 2.603488 2.465019 0.035979 9 1 0 4.387525 1.085098 1.102354 10 1 0 4.143614 -1.351259 1.297496 11 6 0 0.246894 -1.376311 -1.095487 12 1 0 -0.556364 -0.888181 -1.637974 13 1 0 0.182548 -2.451781 -1.122698 14 6 0 0.304375 1.560234 -0.897310 15 1 0 0.345085 2.638556 -0.894360 16 1 0 -0.626616 1.174421 -1.301149 17 8 0 -2.573741 0.071035 -0.938022 18 16 0 -3.170153 -0.257242 0.293485 19 8 0 -3.699032 0.401010 1.417434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9249554 0.4027010 0.3843191 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 315.0644728181 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) = -0.151609479754E-01 A.U. after 21 cycles NFock= 20 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.37D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.32D-02 Max=8.83D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.89D-02 Max=2.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.31D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.83D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.17D-04 Max=1.10D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.15D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=4.70D-06 Max=2.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=8.07D-07 Max=8.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.57D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.00D-08 Max=3.47D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.79D-09 Max=5.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.10 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 -- -1.19650 -1.12955 -1.08331 -1.00535 -0.98331 Alpha occ. eigenvalues -- -0.89608 -0.82886 -0.76067 -0.74602 -0.71226 Alpha occ. eigenvalues -- -0.62257 -0.59971 -0.58662 -0.56846 -0.55504 Alpha occ. eigenvalues -- -0.55093 -0.52203 -0.51540 -0.49901 -0.48586 Alpha occ. eigenvalues -- -0.48042 -0.45097 -0.44887 -0.43867 -0.41961 Alpha occ. eigenvalues -- -0.39323 -0.39145 -0.36154 -0.31275 Alpha virt. eigenvalues -- -0.02344 -0.02135 0.00604 0.04491 0.04538 Alpha virt. eigenvalues -- 0.10053 0.10391 0.14708 0.15025 0.16086 Alpha virt. eigenvalues -- 0.17390 0.19555 0.20372 0.20501 0.21844 Alpha virt. eigenvalues -- 0.22109 0.22547 0.22597 0.22969 0.23048 Alpha virt. eigenvalues -- 0.23464 0.23659 0.25036 0.29640 0.30412 Alpha virt. eigenvalues -- 0.30729 0.31932 0.34510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.935458 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160551 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147961 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133790 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854136 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855541 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.382375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822981 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.847728 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.362229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845662 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821632 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582506 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.856182 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.559321 Mulliken charges: 1 1 C -0.176790 2 C 0.064542 3 C 0.046547 4 C -0.160551 5 C -0.147961 6 C -0.133790 7 H 0.148934 8 H 0.149359 9 H 0.145864 10 H 0.144459 11 C -0.382375 12 H 0.177019 13 H 0.152272 14 C -0.362229 15 H 0.154338 16 H 0.178368 17 O -0.582506 18 S 1.143818 19 O -0.559321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027855 2 C 0.064542 3 C 0.046547 4 C -0.011192 5 C -0.002097 6 C 0.010669 11 C -0.053083 14 C -0.029523 17 O -0.582506 18 S 1.143818 19 O -0.559321 APT charges: 1 1 C -0.203669 2 C 0.086106 3 C 0.035059 4 C -0.168435 5 C -0.182606 6 C -0.135776 7 H 0.170119 8 H 0.169992 9 H 0.178218 10 H 0.175504 11 C -0.491174 12 H 0.200584 13 H 0.216110 14 C -0.449706 15 H 0.215845 16 H 0.205187 17 O -0.706530 18 S 1.342189 19 O -0.657000 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033549 2 C 0.086106 3 C 0.035059 4 C 0.001556 5 C -0.004389 6 C 0.039728 11 C -0.074480 14 C -0.028674 17 O -0.706530 18 S 1.342189 19 O -0.657000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3044 Y= -2.0482 Z= 0.2788 Tot= 2.0894 N-N= 3.150644728181D+02 E-N=-5.591403893769D+02 KE=-3.392880596495D+01 Exact polarizability: 105.924 -2.143 110.838 22.671 3.593 65.547 Approx polarizability: 80.931 -2.737 74.446 15.766 3.617 65.266 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 --- -11.8151 -9.4668 -8.3750 -0.0383 0.0054 0.0100 Low frequencies --- 5.1061 18.7421 42.4204 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4320.3512894 37.2551260 1291.2998167 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 -- -3.3419 17.1136 42.2977 Red. masses -- 6.8351 5.1145 9.7671 Frc consts -- 0.0000 0.0009 0.0103 IR Inten -- 2.0598 1.0019 12.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.07 0.21 -0.03 -0.19 -0.06 0.02 0.07 2 6 0.05 0.03 0.09 0.09 -0.06 -0.04 -0.04 0.03 0.06 3 6 0.10 0.02 0.05 -0.02 -0.05 0.07 -0.04 0.03 0.11 4 6 0.21 -0.01 -0.14 -0.10 0.01 0.17 0.03 0.01 -0.04 5 6 0.22 -0.02 -0.19 -0.01 0.05 0.06 0.05 -0.01 -0.09 6 6 0.14 -0.01 -0.07 0.16 0.02 -0.14 -0.01 0.00 0.00 7 1 0.00 0.03 0.16 0.34 -0.05 -0.34 -0.11 0.03 0.13 8 1 0.26 -0.02 -0.24 -0.23 0.03 0.32 0.07 0.00 -0.09 9 1 0.30 -0.05 -0.33 -0.07 0.10 0.13 0.11 -0.04 -0.19 10 1 0.15 -0.01 -0.09 0.24 0.03 -0.25 -0.02 -0.01 0.00 11 6 0.00 0.04 0.15 0.08 -0.08 0.01 -0.02 0.05 0.00 12 1 0.00 0.05 0.17 -0.02 -0.11 0.13 0.01 0.06 -0.03 13 1 -0.04 0.04 0.19 0.16 -0.09 -0.06 -0.01 0.05 -0.03 14 6 0.06 0.05 0.18 -0.06 -0.10 0.07 -0.11 0.05 0.29 15 1 0.10 0.04 0.15 -0.15 -0.09 0.14 -0.12 0.05 0.33 16 1 -0.01 0.07 0.32 -0.01 -0.14 -0.01 -0.16 0.06 0.39 17 8 0.00 0.04 0.06 -0.01 -0.14 0.01 -0.08 -0.25 -0.16 18 16 -0.22 -0.02 -0.07 -0.09 0.06 0.03 -0.14 -0.03 -0.12 19 8 -0.25 -0.09 -0.04 -0.09 0.23 -0.08 0.53 0.17 0.07 4 5 6 A A A Frequencies -- 44.7720 61.9780 77.0476 Red. masses -- 7.0932 8.1575 4.0969 Frc consts -- 0.0084 0.0185 0.0143 IR Inten -- 7.8703 27.6299 0.1195 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.09 2 6 0.03 -0.06 0.06 0.07 0.03 -0.14 0.06 -0.08 -0.05 3 6 -0.01 -0.06 -0.01 0.10 0.03 -0.13 -0.05 -0.07 0.00 4 6 -0.08 0.01 0.08 0.05 0.01 0.00 -0.03 -0.01 -0.10 5 6 -0.03 0.06 0.06 -0.04 -0.01 0.14 -0.01 0.05 -0.05 6 6 0.10 0.04 -0.04 -0.09 0.00 0.14 -0.01 0.06 0.09 7 1 0.23 -0.03 -0.11 -0.05 0.01 -0.02 0.03 0.00 0.18 8 1 -0.18 0.02 0.16 0.09 0.00 -0.02 -0.04 -0.02 -0.21 9 1 -0.09 0.12 0.12 -0.09 -0.02 0.25 0.00 0.09 -0.12 10 1 0.17 0.07 -0.12 -0.17 -0.01 0.25 -0.04 0.11 0.19 11 6 -0.04 -0.11 0.22 0.13 0.05 -0.24 0.21 -0.13 -0.21 12 1 -0.12 -0.15 0.29 0.17 0.07 -0.29 0.24 -0.17 -0.30 13 1 -0.02 -0.11 0.27 0.11 0.05 -0.26 0.29 -0.13 -0.26 14 6 0.03 -0.11 -0.18 0.15 0.04 -0.22 -0.16 -0.13 0.17 15 1 0.01 -0.10 -0.24 0.16 0.04 -0.22 -0.24 -0.12 0.22 16 1 0.08 -0.15 -0.26 0.16 0.04 -0.26 -0.18 -0.17 0.24 17 8 -0.07 0.29 -0.03 0.21 -0.12 0.23 0.00 0.16 0.02 18 16 -0.12 0.05 -0.13 -0.28 -0.02 0.01 0.00 0.07 -0.01 19 8 0.22 -0.20 0.18 0.06 0.03 0.14 -0.02 -0.03 0.04 7 8 9 A A A Frequencies -- 93.3227 198.2542 230.1920 Red. masses -- 10.7490 3.1788 19.9556 Frc consts -- 0.0552 0.0736 0.6230 IR Inten -- 17.3195 1.2991 49.0447 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.02 -0.09 0.01 0.16 0.00 0.00 0.02 2 6 0.14 0.02 -0.07 -0.06 0.01 0.12 0.00 -0.01 0.01 3 6 0.16 0.02 -0.06 -0.07 0.01 0.12 0.00 -0.01 0.01 4 6 0.14 0.00 0.01 -0.08 0.01 0.16 -0.01 0.00 0.02 5 6 0.07 -0.01 0.12 0.07 -0.02 -0.14 0.01 0.00 -0.01 6 6 0.03 -0.01 0.12 0.08 -0.02 -0.13 0.01 0.00 -0.01 7 1 0.06 0.00 0.00 -0.20 0.03 0.34 -0.01 0.00 0.04 8 1 0.18 -0.01 -0.01 -0.17 0.03 0.34 -0.03 0.00 0.05 9 1 0.04 -0.03 0.19 0.15 -0.04 -0.29 0.01 0.01 -0.01 10 1 -0.03 -0.02 0.21 0.16 -0.04 -0.27 0.03 0.00 -0.03 11 6 0.16 0.05 -0.12 0.10 0.01 -0.12 0.02 0.00 -0.02 12 1 0.19 0.06 -0.15 0.18 0.01 -0.23 0.04 0.01 -0.04 13 1 0.14 0.05 -0.14 0.17 0.01 -0.21 0.03 0.00 -0.05 14 6 0.17 0.01 -0.09 0.04 0.00 -0.14 0.01 -0.01 -0.03 15 1 0.18 0.02 -0.10 0.08 0.00 -0.24 0.02 -0.01 -0.04 16 1 0.18 0.02 -0.11 0.10 -0.01 -0.25 0.00 0.00 -0.01 17 8 -0.65 -0.04 -0.21 -0.01 -0.01 0.00 -0.10 0.56 0.22 18 16 -0.03 -0.01 0.10 -0.01 0.01 0.00 -0.05 -0.51 0.05 19 8 -0.05 0.01 0.08 -0.01 -0.01 0.01 0.17 0.47 -0.32 10 11 12 A A A Frequencies -- 341.1006 390.8191 403.6381 Red. masses -- 2.5414 2.1515 2.3661 Frc consts -- 0.1742 0.1936 0.2271 IR Inten -- 0.1289 0.0115 7.7155 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.05 0.00 0.09 0.09 -0.04 -0.07 2 6 0.05 0.00 0.03 -0.04 0.00 0.08 -0.07 -0.03 0.18 3 6 0.05 0.00 0.03 0.05 -0.01 -0.09 -0.11 -0.03 0.15 4 6 0.03 0.03 0.01 0.04 0.00 -0.09 0.01 -0.04 -0.12 5 6 0.03 0.00 -0.01 -0.08 0.02 0.15 -0.05 0.01 0.03 6 6 0.01 0.00 0.03 0.08 -0.02 -0.15 0.01 0.01 0.05 7 1 0.02 -0.03 0.01 -0.06 0.00 0.12 0.27 -0.08 -0.34 8 1 0.03 0.02 -0.01 0.04 0.00 -0.09 0.13 -0.07 -0.42 9 1 0.05 -0.02 -0.04 -0.27 0.06 0.52 -0.04 0.05 -0.02 10 1 0.00 0.02 0.07 0.28 -0.06 -0.51 0.06 0.04 0.00 11 6 -0.07 0.24 -0.03 0.02 0.02 -0.03 0.03 0.05 -0.05 12 1 0.02 0.48 0.03 0.16 0.03 -0.23 -0.02 0.15 0.09 13 1 -0.31 0.26 -0.16 -0.09 0.02 0.08 0.14 0.06 -0.42 14 6 -0.09 -0.23 -0.04 -0.02 -0.02 0.03 0.04 0.05 -0.05 15 1 -0.34 -0.23 -0.16 0.02 -0.02 -0.09 0.29 0.04 -0.35 16 1 -0.01 -0.48 -0.03 -0.11 -0.03 0.26 -0.07 0.15 0.09 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 422.5638 481.2021 552.7851 Red. masses -- 2.9954 4.3685 6.3621 Frc consts -- 0.3151 0.5960 1.1454 IR Inten -- 2.6360 1.0806 1.2675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 0.12 -0.11 0.11 0.06 0.34 0.03 2 6 0.02 0.18 0.05 0.20 0.00 0.01 -0.13 0.03 -0.09 3 6 -0.04 0.19 0.02 -0.11 0.01 -0.17 -0.15 -0.01 -0.06 4 6 0.07 0.01 -0.02 -0.17 -0.09 -0.04 0.03 -0.34 0.02 5 6 -0.03 -0.12 0.02 -0.14 -0.10 -0.08 0.23 -0.03 0.15 6 6 -0.01 -0.13 0.02 0.14 -0.11 0.07 0.25 0.01 0.11 7 1 -0.10 0.01 -0.24 -0.02 -0.08 0.18 0.00 0.33 0.10 8 1 0.26 -0.01 -0.05 -0.15 -0.08 0.12 0.06 -0.33 -0.07 9 1 0.00 -0.18 0.03 -0.20 0.05 -0.09 0.12 0.19 0.11 10 1 -0.03 -0.18 -0.02 0.19 0.03 0.13 0.14 -0.21 0.03 11 6 0.15 -0.04 0.09 0.08 0.15 0.07 -0.13 -0.01 -0.08 12 1 0.03 -0.29 0.06 0.19 0.36 0.07 -0.20 -0.01 0.00 13 1 0.43 -0.06 0.17 -0.21 0.18 0.09 -0.08 -0.01 -0.17 14 6 -0.16 -0.02 -0.08 -0.09 0.16 -0.02 -0.14 0.03 -0.07 15 1 -0.39 -0.02 -0.27 0.04 0.16 0.23 -0.19 0.03 0.04 16 1 -0.10 -0.28 0.00 -0.13 0.38 -0.11 -0.10 0.03 -0.18 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 594.2127 611.6731 706.4859 Red. masses -- 1.0620 1.1288 2.6063 Frc consts -- 0.2209 0.2488 0.7665 IR Inten -- 18.9554 0.1254 0.2167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.03 -0.01 0.04 -0.01 0.00 0.01 2 6 -0.02 0.00 0.04 0.03 0.00 -0.02 0.14 0.00 -0.22 3 6 -0.02 0.00 0.04 -0.01 0.00 0.03 -0.11 0.00 0.24 4 6 0.01 0.00 -0.01 0.02 0.01 -0.04 0.00 0.00 -0.02 5 6 -0.01 0.01 0.01 -0.03 0.01 0.03 -0.04 0.01 0.05 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.04 0.03 -0.01 -0.06 7 1 0.12 -0.03 -0.20 -0.11 0.00 0.18 -0.25 0.05 0.39 8 1 0.11 -0.02 -0.22 0.09 0.00 -0.18 0.19 -0.04 -0.42 9 1 0.05 -0.01 -0.10 -0.06 0.00 0.09 -0.04 0.01 0.05 10 1 0.06 -0.01 -0.11 0.04 0.00 -0.09 0.02 -0.01 -0.05 11 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 12 1 0.26 -0.01 -0.38 -0.27 0.02 0.42 0.05 -0.02 -0.08 13 1 -0.24 0.00 0.36 0.26 0.00 -0.39 -0.23 0.00 0.38 14 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 15 1 -0.18 0.01 0.42 -0.17 0.00 0.41 0.20 0.00 -0.39 16 1 0.20 0.00 -0.45 0.20 -0.01 -0.42 -0.05 0.02 0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 803.6240 819.3126 837.3701 Red. masses -- 1.3339 4.8202 3.4136 Frc consts -- 0.5076 1.9064 1.4103 IR Inten -- 62.2797 5.6936 0.4728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.07 -0.09 -0.19 0.01 -0.09 0.16 -0.07 2 6 0.02 0.00 -0.05 0.13 -0.02 0.02 0.05 0.16 0.03 3 6 0.04 0.00 -0.04 -0.08 0.00 -0.09 0.04 -0.16 0.02 4 6 -0.04 0.04 0.06 0.02 -0.19 0.07 -0.12 -0.15 -0.05 5 6 -0.06 -0.01 0.03 0.24 0.13 0.14 -0.06 -0.02 -0.03 6 6 0.01 -0.02 0.07 -0.23 0.16 -0.12 -0.05 0.02 -0.03 7 1 0.15 0.00 -0.28 0.14 -0.20 -0.10 -0.18 0.16 -0.18 8 1 0.16 0.00 -0.28 -0.01 -0.19 -0.18 -0.26 -0.13 -0.07 9 1 0.23 -0.07 -0.55 0.39 0.00 -0.12 -0.12 0.11 -0.06 10 1 0.32 -0.07 -0.49 -0.11 0.03 -0.39 -0.12 -0.10 -0.07 11 6 -0.02 -0.01 -0.01 0.11 0.04 0.07 0.11 0.14 0.07 12 1 -0.11 -0.02 0.12 0.11 0.19 0.20 0.02 -0.11 0.03 13 1 0.03 -0.01 -0.07 0.02 0.06 -0.02 0.42 0.10 0.27 14 6 0.02 -0.01 0.01 -0.12 0.05 -0.05 0.10 -0.15 0.05 15 1 0.04 -0.01 -0.07 0.01 0.06 -0.03 0.43 -0.15 0.21 16 1 -0.04 -0.02 0.16 -0.21 0.21 0.02 0.04 0.10 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 894.4025 954.7547 955.9267 Red. masses -- 1.5319 1.5607 1.5477 Frc consts -- 0.7220 0.8382 0.8333 IR Inten -- 0.1297 5.6278 3.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.09 0.01 -0.03 0.02 -0.06 0.12 -0.01 2 6 -0.04 0.01 0.07 -0.01 0.01 -0.01 0.03 -0.02 0.02 3 6 0.04 -0.01 -0.08 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 4 6 -0.05 0.01 0.09 0.06 0.11 0.03 0.01 0.05 0.04 5 6 -0.04 0.01 0.07 0.04 0.01 0.00 0.00 -0.03 -0.03 6 6 0.04 -0.01 -0.07 0.03 -0.03 0.02 0.00 -0.01 -0.04 7 1 -0.29 0.06 0.48 0.02 -0.03 -0.04 -0.01 0.09 -0.20 8 1 0.24 -0.05 -0.49 0.11 0.09 0.00 0.14 0.02 -0.13 9 1 0.18 -0.04 -0.35 0.05 -0.12 0.11 -0.04 -0.10 0.13 10 1 -0.19 0.04 0.33 0.02 -0.02 0.03 -0.18 -0.14 0.09 11 6 0.00 0.01 0.00 -0.04 0.04 -0.02 0.08 -0.11 0.05 12 1 0.05 -0.01 -0.09 -0.12 -0.20 -0.07 0.29 0.52 0.21 13 1 0.05 0.00 -0.03 0.17 0.01 0.10 -0.47 -0.02 -0.31 14 6 0.00 -0.01 0.00 -0.10 -0.10 -0.05 -0.02 -0.03 -0.01 15 1 0.00 -0.01 0.06 0.52 -0.08 0.25 0.16 -0.02 0.07 16 1 -0.04 0.01 0.08 -0.30 0.59 -0.13 -0.08 0.16 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.2758 982.5333 990.6659 Red. masses -- 1.4676 1.6742 16.2644 Frc consts -- 0.7940 0.9522 9.4046 IR Inten -- 0.3526 0.0233 15.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.10 0.05 -0.01 -0.09 0.00 0.00 0.00 2 6 0.00 -0.01 0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 3 6 -0.02 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.06 0.01 -0.09 -0.04 0.01 0.09 0.00 0.00 0.00 5 6 -0.04 0.00 0.07 0.06 -0.02 -0.13 0.00 0.00 0.00 6 6 -0.04 0.00 0.06 -0.07 0.02 0.12 0.00 0.00 0.00 7 1 -0.28 0.08 0.42 -0.19 0.04 0.33 0.01 0.00 -0.01 8 1 -0.21 0.07 0.48 0.17 -0.04 -0.33 0.01 0.00 -0.01 9 1 0.20 -0.09 -0.34 -0.26 0.05 0.50 0.00 0.00 0.01 10 1 0.16 -0.09 -0.35 0.28 -0.06 -0.50 0.00 0.01 0.00 11 6 0.02 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.02 12 1 0.13 0.14 -0.02 0.04 0.01 -0.04 0.04 -0.01 -0.08 13 1 -0.12 0.00 -0.09 0.01 0.00 -0.04 0.07 0.00 -0.07 14 6 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.01 15 1 0.09 -0.01 0.03 -0.02 0.00 0.03 0.02 0.00 -0.05 16 1 -0.01 0.10 -0.10 -0.02 -0.01 0.05 0.01 0.00 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.11 -0.61 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.19 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.27 0.56 28 29 30 A A A Frequencies -- 1037.6381 1047.1927 1099.1478 Red. masses -- 1.3689 1.3427 1.8688 Frc consts -- 0.8684 0.8675 1.3302 IR Inten -- 15.0391 202.6360 3.4408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.03 -0.06 -0.01 2 6 0.03 0.00 -0.04 0.02 0.00 -0.02 -0.01 0.03 0.00 3 6 -0.01 0.00 0.03 0.02 0.00 -0.04 -0.01 -0.03 -0.01 4 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.07 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.15 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.16 0.05 7 1 0.02 -0.01 -0.06 0.02 -0.01 -0.04 -0.50 -0.03 -0.29 8 1 -0.02 0.00 0.02 0.03 -0.01 -0.05 -0.51 0.09 -0.26 9 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.33 -0.03 10 1 -0.01 0.00 0.01 0.00 0.00 0.01 -0.05 -0.33 0.01 11 6 -0.08 0.00 0.12 -0.05 0.00 0.07 0.01 -0.02 0.00 12 1 0.34 -0.01 -0.50 0.22 -0.01 -0.32 0.02 0.04 0.02 13 1 0.30 -0.01 -0.47 0.21 0.00 -0.30 -0.07 0.00 -0.03 14 6 0.04 0.00 -0.08 -0.06 0.00 0.13 0.01 0.02 0.01 15 1 -0.16 0.01 0.33 0.24 -0.01 -0.51 -0.07 0.01 -0.04 16 1 -0.15 0.00 0.36 0.24 0.00 -0.55 0.03 -0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4522 1193.6282 1266.0405 Red. masses -- 1.4206 1.0638 1.3560 Frc consts -- 1.1310 0.8930 1.2806 IR Inten -- 17.3063 3.2839 0.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.01 0.00 -0.01 0.00 0.03 0.00 2 6 -0.05 0.08 -0.03 0.02 -0.04 0.01 0.05 -0.09 0.04 3 6 0.06 0.08 0.03 0.02 0.04 0.01 -0.07 -0.09 -0.03 4 6 -0.01 -0.07 0.00 -0.01 0.00 -0.01 0.01 0.03 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 -0.28 -0.04 -0.15 0.26 -0.03 0.16 -0.57 0.07 -0.34 8 1 0.27 -0.07 0.15 0.27 0.00 0.13 0.60 0.00 0.30 9 1 -0.18 0.52 -0.15 -0.20 0.57 -0.17 0.00 0.04 0.00 10 1 0.26 0.48 0.09 -0.30 -0.55 -0.11 0.01 0.04 0.00 11 6 0.00 -0.06 0.00 -0.01 0.01 0.00 0.00 0.04 0.00 12 1 0.03 0.07 0.03 -0.02 -0.03 -0.01 -0.03 -0.07 -0.02 13 1 -0.20 -0.02 -0.13 0.04 0.00 0.02 0.13 0.01 0.09 14 6 -0.01 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 15 1 0.21 -0.04 0.09 0.04 0.00 0.02 -0.14 0.02 -0.06 16 1 -0.03 0.07 -0.01 -0.02 0.04 -0.01 0.03 -0.08 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1277.0771 1312.7342 1329.6258 Red. masses -- 20.6214 1.2236 1.1639 Frc consts -- 19.8154 1.2424 1.2124 IR Inten -- 253.5945 8.6077 32.6129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.05 -0.04 0.03 -0.02 -0.02 -0.01 2 6 0.00 -0.01 0.00 0.00 0.05 0.00 -0.04 0.02 -0.03 3 6 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 -0.02 -0.02 4 6 0.00 0.00 0.00 -0.06 -0.03 -0.03 -0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.02 0.04 0.01 6 6 0.00 0.00 0.00 0.02 0.04 0.00 0.01 -0.05 0.01 7 1 -0.02 0.00 -0.02 -0.13 -0.01 -0.07 0.18 -0.03 0.11 8 1 -0.03 0.00 -0.02 0.14 -0.03 0.08 0.17 0.01 0.09 9 1 0.00 -0.01 0.00 0.12 -0.33 0.10 0.04 -0.03 0.02 10 1 0.01 0.02 0.00 -0.17 -0.31 -0.06 0.06 0.06 0.03 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.01 12 1 -0.02 -0.02 0.05 -0.14 -0.33 -0.08 0.18 0.46 0.11 13 1 -0.03 0.00 0.00 -0.35 0.03 -0.23 0.36 -0.04 0.24 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.01 15 1 -0.05 0.00 -0.02 0.41 -0.01 0.18 0.39 0.00 0.18 16 1 0.00 0.04 0.02 0.12 -0.37 0.06 0.14 -0.48 0.08 17 8 -0.25 -0.14 0.51 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.24 -0.07 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.22 0.28 0.47 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1353.1185 1376.5916 1413.8963 Red. masses -- 1.5523 1.8086 5.9260 Frc consts -- 1.6745 2.0193 6.9799 IR Inten -- 2.9185 3.6404 19.6067 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.05 -0.06 -0.01 -0.03 0.15 -0.14 0.10 2 6 -0.06 0.05 -0.04 -0.03 0.11 -0.03 -0.14 0.31 -0.10 3 6 0.06 0.04 0.03 -0.05 -0.10 -0.02 -0.18 -0.29 -0.08 4 6 -0.08 -0.05 -0.03 -0.05 0.02 -0.03 0.18 0.12 0.08 5 6 -0.02 0.06 -0.02 0.03 0.12 0.00 -0.02 -0.21 0.01 6 6 0.03 0.05 0.01 0.01 -0.12 0.02 0.01 0.21 -0.02 7 1 -0.18 -0.02 -0.10 0.46 -0.05 0.28 -0.10 -0.05 -0.05 8 1 0.19 -0.04 0.10 0.48 0.00 0.24 -0.09 0.06 -0.05 9 1 0.11 -0.34 0.10 0.10 -0.12 0.06 -0.18 0.37 -0.14 10 1 -0.17 -0.32 -0.06 0.12 0.11 0.05 -0.25 -0.35 -0.10 11 6 -0.04 -0.05 -0.02 0.05 0.01 0.04 0.03 -0.03 0.02 12 1 0.14 0.41 0.09 -0.04 -0.18 -0.02 0.06 0.14 0.04 13 1 0.28 -0.06 0.18 -0.28 0.05 -0.18 -0.17 0.03 -0.11 14 6 0.04 -0.05 0.02 0.06 -0.02 0.03 0.04 0.02 0.02 15 1 -0.29 -0.03 -0.13 -0.30 -0.02 -0.14 -0.19 -0.01 -0.09 16 1 -0.11 0.40 -0.06 -0.02 0.18 -0.02 0.05 -0.14 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1714.5214 1749.2820 1754.9806 Red. masses -- 10.0867 9.5082 9.6431 Frc consts -- 17.4697 17.1423 17.4989 IR Inten -- 1.4359 0.9962 0.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.16 0.18 0.24 0.13 0.12 -0.16 -0.04 -0.09 2 6 -0.11 -0.06 -0.07 0.37 0.28 0.24 0.23 0.20 0.15 3 6 -0.10 0.06 -0.05 -0.05 0.00 -0.03 0.30 -0.31 0.14 4 6 0.35 -0.21 0.20 -0.16 0.08 -0.09 0.21 -0.15 0.13 5 6 -0.27 0.33 -0.17 0.15 -0.09 0.09 -0.23 0.20 -0.14 6 6 -0.29 -0.28 -0.13 -0.28 -0.18 -0.14 0.13 0.05 0.07 7 1 -0.01 0.16 -0.03 0.08 0.14 0.03 0.09 -0.06 0.06 8 1 -0.04 -0.17 0.01 0.04 0.06 0.01 0.05 -0.15 0.04 9 1 -0.20 0.05 -0.11 0.01 0.18 -0.01 -0.09 -0.15 -0.03 10 1 -0.20 -0.05 -0.11 -0.06 0.19 -0.05 -0.03 -0.15 0.00 11 6 0.06 0.05 0.04 -0.33 -0.22 -0.21 -0.17 -0.13 -0.11 12 1 0.02 -0.02 0.00 -0.17 0.14 -0.12 -0.09 0.06 -0.05 13 1 0.01 0.05 0.01 -0.01 -0.23 0.00 -0.03 -0.13 -0.02 14 6 0.04 -0.04 0.02 0.06 -0.03 0.03 -0.29 0.23 -0.13 15 1 0.01 -0.04 0.00 -0.04 -0.03 -0.01 -0.01 0.20 0.00 16 1 0.01 0.00 0.01 0.04 0.03 0.01 -0.18 -0.10 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2848 2706.4293 2712.2009 Red. masses -- 9.8309 1.0920 1.0931 Frc consts -- 18.1112 4.7128 4.7376 IR Inten -- 0.5250 53.2131 102.9697 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.10 0.13 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.23 -0.07 -0.15 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.40 -0.26 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.10 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.15 -0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.14 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.13 -0.05 0.00 -0.02 0.00 0.01 0.04 0.00 8 1 0.13 0.09 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 9 1 0.02 0.13 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 1 -0.02 0.14 -0.03 -0.01 0.01 0.00 0.02 -0.01 0.01 11 6 0.15 0.10 0.09 0.01 -0.02 0.01 -0.05 0.06 -0.03 12 1 0.07 -0.05 0.05 -0.18 0.10 -0.12 0.64 -0.33 0.43 13 1 -0.02 0.12 -0.02 0.02 0.10 0.01 -0.06 -0.46 -0.03 14 6 -0.29 0.22 -0.13 -0.06 -0.06 -0.02 -0.01 -0.02 -0.01 15 1 0.02 0.21 0.00 -0.02 0.45 -0.02 -0.01 0.14 0.00 16 1 -0.17 -0.08 -0.07 0.74 0.26 0.32 0.19 0.06 0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2746.9682 2750.6303 2757.5554 Red. masses -- 1.0696 1.0690 1.0732 Frc consts -- 4.7554 4.7652 4.8080 IR Inten -- 78.2155 38.2205 77.0517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.00 0.05 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.01 -0.02 0.00 -0.01 -0.03 -0.02 -0.02 6 6 -0.02 0.02 -0.02 -0.03 0.01 -0.02 0.03 -0.02 0.02 7 1 0.05 0.50 -0.03 0.06 0.59 -0.03 0.06 0.50 -0.03 8 1 0.04 0.58 -0.04 -0.04 -0.61 0.04 0.03 0.38 -0.03 9 1 -0.37 -0.18 -0.17 0.24 0.12 0.11 0.46 0.22 0.21 10 1 0.33 -0.22 0.21 0.31 -0.21 0.20 -0.38 0.25 -0.25 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.02 -0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.02 13 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 16 1 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2765.9638 2773.8858 2782.6517 Red. masses -- 1.0795 1.0586 1.0580 Frc consts -- 4.8657 4.7989 4.8267 IR Inten -- 209.4034 276.5324 97.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.04 -0.35 0.02 0.00 0.02 0.00 0.01 0.11 -0.01 8 1 0.02 0.33 -0.02 0.01 0.08 -0.01 -0.01 -0.10 0.01 9 1 0.52 0.25 0.24 0.08 0.04 0.04 -0.09 -0.04 -0.04 10 1 0.42 -0.28 0.27 -0.01 0.01 -0.01 -0.08 0.06 -0.05 11 6 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.03 -0.04 -0.02 12 1 0.05 -0.03 0.03 0.20 -0.13 0.14 0.29 -0.18 0.20 13 1 0.01 0.10 0.00 0.04 0.52 0.02 0.05 0.68 0.02 14 6 -0.01 0.01 0.00 0.03 -0.05 0.01 -0.02 0.03 -0.01 15 1 0.00 -0.16 0.00 0.02 0.70 0.00 -0.01 -0.49 0.00 16 1 0.08 0.03 0.03 -0.32 -0.14 -0.14 0.25 0.11 0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 937.549624481.590964695.94498 X 0.99994 0.00053 0.01130 Y -0.00036 0.99988 -0.01531 Z -0.01130 0.01531 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09238 0.01933 0.01844 Rotational constants (GHZ): 1.92496 0.40270 0.38432 1 imaginary frequencies ignored. Zero-point vibrational energy 342842.7 (Joules/Mol) 81.94137 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.62 60.86 64.42 89.17 110.85 (Kelvin) 134.27 285.24 331.19 490.77 562.30 580.74 607.97 692.34 795.33 854.94 880.06 1016.47 1156.23 1178.81 1204.79 1286.84 1373.68 1375.36 1378.74 1413.64 1425.35 1492.93 1506.67 1581.43 1672.51 1717.36 1821.55 1837.43 1888.73 1913.03 1946.83 1980.61 2034.28 2466.81 2516.82 2525.02 2544.16 3893.94 3902.25 3952.27 3957.54 3967.50 3979.60 3991.00 4003.61 Zero-point correction= 0.130582 (Hartree/Particle) Thermal correction to Energy= 0.142253 Thermal correction to Enthalpy= 0.143197 Thermal correction to Gibbs Free Energy= 0.089059 Sum of electronic and zero-point Energies= 0.115421 Sum of electronic and thermal Energies= 0.127092 Sum of electronic and thermal Enthalpies= 0.128036 Sum of electronic and thermal Free Energies= 0.073898 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.265 39.582 113.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.357 Vibrational 87.487 33.620 41.320 Vibration 1 0.593 1.986 6.944 Vibration 2 0.595 1.980 5.148 Vibration 3 0.595 1.979 5.036 Vibration 4 0.597 1.972 4.393 Vibration 5 0.599 1.964 3.965 Vibration 6 0.602 1.954 3.589 Vibration 7 0.637 1.842 2.149 Vibration 8 0.652 1.795 1.877 Vibration 9 0.721 1.593 1.207 Vibration 10 0.759 1.490 0.997 Vibration 11 0.769 1.462 0.949 Vibration 12 0.785 1.421 0.883 Vibration 13 0.838 1.292 0.707 Vibration 14 0.908 1.134 0.538 Vibration 15 0.952 1.044 0.460 Vibration 16 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.108553D-40 -40.964358 -94.323920 Total V=0 0.125606D+20 19.099010 43.977096 Vib (Bot) 0.797456D-55 -55.098293 -126.868509 Vib (Bot) 1 0.121053D+02 1.082977 2.493647 Vib (Bot) 2 0.489071D+01 0.689372 1.587337 Vib (Bot) 3 0.461946D+01 0.664591 1.530278 Vib (Bot) 4 0.333109D+01 0.522587 1.203300 Vib (Bot) 5 0.267414D+01 0.427184 0.983628 Vib (Bot) 6 0.220187D+01 0.342791 0.789305 Vib (Bot) 7 0.100642D+01 0.002781 0.006404 Vib (Bot) 8 0.855555D+00 -0.067752 -0.156005 Vib (Bot) 9 0.543991D+00 -0.264408 -0.608822 Vib (Bot) 10 0.459102D+00 -0.338091 -0.778483 Vib (Bot) 11 0.440396D+00 -0.356157 -0.820082 Vib (Bot) 12 0.414718D+00 -0.382247 -0.880157 Vib (Bot) 13 0.347202D+00 -0.459418 -1.057850 Vib (Bot) 14 0.283135D+00 -0.548007 -1.261832 Vib (Bot) 15 0.252785D+00 -0.597249 -1.375217 Vib (Bot) 16 0.241182D+00 -0.617656 -1.422205 Vib (V=0) 0.922730D+05 4.965075 11.432507 Vib (V=0) 1 0.126157D+02 1.100910 2.534939 Vib (V=0) 2 0.541620D+01 0.733695 1.689394 Vib (V=0) 3 0.514644D+01 0.711507 1.638306 Vib (V=0) 4 0.386841D+01 0.587532 1.352843 Vib (V=0) 5 0.322048D+01 0.507921 1.169531 Vib (V=0) 6 0.275792D+01 0.440582 1.014478 Vib (V=0) 7 0.162378D+01 0.210528 0.484759 Vib (V=0) 8 0.149095D+01 0.173462 0.399411 Vib (V=0) 9 0.123887D+01 0.093025 0.214198 Vib (V=0) 10 0.117880D+01 0.071442 0.164500 Vib (V=0) 11 0.116629D+01 0.066808 0.153832 Vib (V=0) 12 0.114961D+01 0.060550 0.139421 Vib (V=0) 13 0.110873D+01 0.044825 0.103213 Vib (V=0) 14 0.107460D+01 0.031247 0.071949 Vib (V=0) 15 0.106027D+01 0.025416 0.058522 Vib (V=0) 16 0.105513D+01 0.023306 0.053663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.159009D+07 6.201421 14.279300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037395 0.000376416 0.000088629 2 6 -0.000042615 -0.000091605 -0.000038005 3 6 -0.002197632 -0.001924711 0.000934148 4 6 -0.000761691 -0.000742180 0.000106527 5 6 0.000756533 0.000875546 -0.000221753 6 6 0.000094616 -0.000064600 0.000396560 7 1 0.000062883 -0.000168607 0.000118703 8 1 -0.000121679 0.000221327 -0.000152911 9 1 -0.000189428 0.000031576 -0.000199242 10 1 -0.000037554 -0.000218091 -0.000100072 11 6 0.000029501 0.000079453 -0.000523160 12 1 -0.000149181 -0.000037521 0.000150066 13 1 -0.000044993 -0.000093139 0.000252280 14 6 0.002138354 0.001415177 -0.000928795 15 1 0.000001711 0.000195731 0.000084618 16 1 0.000128416 0.000176379 0.000299193 17 8 0.000003305 0.000184481 -0.000061577 18 16 0.000602874 -0.000516120 -0.001894492 19 8 -0.000236026 0.000300487 0.001689283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197632 RMS 0.000698592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00008 0.00052 0.00097 0.00154 Eigenvalues --- 0.00238 0.00444 0.00469 0.00999 0.01036 Eigenvalues --- 0.01158 0.01611 0.01666 0.02230 0.04277 Eigenvalues --- 0.04471 0.05171 0.05269 0.05624 0.06592 Eigenvalues --- 0.07366 0.07585 0.07982 0.08347 0.10076 Eigenvalues --- 0.10237 0.13485 0.15063 0.16257 0.17835 Eigenvalues --- 0.21492 0.22275 0.22424 0.30054 0.33053 Eigenvalues --- 0.34322 0.43415 0.50092 0.59816 0.60628 Eigenvalues --- 0.62225 0.62572 0.63905 0.77486 0.81448 Eigenvalues --- 0.88987 1.37227 1.43039 1.44205 1.44899 Eigenvalues --- 1.46181 Quadratic step=6.233D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.616D-04. Angle between NR and scaled steps= 64.45 degrees. Angle between quadratic step and forces= 85.97 degrees. Linear search not attempted -- first point. TrRot= 0.011514 -0.000325 -0.008235 -1.258536 0.001742 1.259831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.35461 -0.00004 0.00000 -0.05484 -0.04313 -2.39774 Y1 -0.15094 0.00038 0.00000 0.02131 0.01777 -0.13316 Z1 0.00000 0.00009 0.00000 0.05405 0.04689 0.04689 X2 -0.25292 -0.00004 0.00000 -0.03335 -0.02402 -0.27694 Y2 1.67523 -0.00009 0.00000 -0.00557 -0.00619 1.66904 Z2 -0.06948 -0.00004 0.00000 0.02209 0.01677 -0.05271 X3 -0.60098 -0.00220 0.00000 -0.01898 -0.01347 -0.61445 Y3 3.96408 -0.00192 0.00000 -0.01196 -0.01036 3.95372 Z3 -1.66509 0.00093 0.00000 0.01145 0.01010 -1.65499 X4 -3.13619 -0.00076 0.00000 -0.00639 -0.00200 -3.13819 Y4 4.38055 -0.00074 0.00000 -0.01443 -0.01426 4.36629 Z4 -2.73872 0.00011 0.00000 -0.01912 -0.01844 -2.75716 X5 -5.00811 0.00076 0.00000 -0.01705 -0.01033 -5.01844 Y5 2.67185 0.00088 0.00000 0.00031 -0.00238 2.66946 Z5 -2.49278 -0.00022 0.00000 -0.01149 -0.01261 -2.50539 X6 -4.58866 0.00009 0.00000 -0.04482 -0.03432 -4.62298 Y6 0.31678 -0.00006 0.00000 0.02076 0.01624 0.33302 Z6 -1.12626 0.00040 0.00000 0.03420 0.02899 -1.09727 X7 -2.01531 0.00006 0.00000 -0.07556 -0.06103 -2.07634 Y7 -1.89739 -0.00017 0.00000 0.03613 0.03124 -1.86615 Z7 1.03454 0.00012 0.00000 0.08773 0.07752 1.11206 X8 -3.41652 -0.00012 0.00000 0.01192 0.01348 -3.40303 Y8 6.14699 0.00022 0.00000 -0.02743 -0.02587 6.12112 Z8 -3.75796 -0.00015 0.00000 -0.04901 -0.04528 -3.80323 X9 -6.87729 -0.00019 0.00000 -0.00707 -0.00118 -6.87847 Y9 2.97965 0.00003 0.00000 -0.00408 -0.00780 2.97185 Z9 -3.29130 -0.00020 0.00000 -0.03890 -0.03853 -3.32983 X10 -6.14878 -0.00004 0.00000 -0.05483 -0.04257 -6.19134 Y10 -1.02116 -0.00022 0.00000 0.03235 0.02566 -0.99549 Z10 -1.05333 -0.00010 0.00000 0.04590 0.03933 -1.01400 X11 1.85082 0.00003 0.00000 -0.02281 -0.01221 1.83861 Y11 1.25923 0.00008 0.00000 -0.02709 -0.02718 1.23205 Z11 1.28812 -0.00052 0.00000 -0.00073 -0.00790 1.28022 X12 3.44714 -0.00015 0.00000 -0.00442 0.00455 3.45169 Y12 2.54645 -0.00004 0.00000 -0.05008 -0.04809 2.49837 Z12 1.31567 0.00015 0.00000 -0.02704 -0.03297 1.28269 X13 2.12772 -0.00004 0.00000 -0.03469 -0.02134 2.10638 Y13 -0.38136 -0.00009 0.00000 -0.02133 -0.02305 -0.40441 Z13 2.46269 0.00025 0.00000 0.01148 0.00146 2.46415 X14 1.27523 0.00214 0.00000 -0.00914 -0.00599 1.26924 Y14 5.59687 0.00142 0.00000 -0.01268 -0.00786 5.58901 Z14 -2.14700 -0.00093 0.00000 0.02418 0.02453 -2.12246 X15 1.04951 0.00000 0.00000 0.00299 0.00336 1.05287 Y15 7.26648 0.00020 0.00000 -0.01435 -0.00790 7.25858 Z15 -3.29580 0.00008 0.00000 0.01963 0.02286 -3.27294 X16 3.18596 0.00013 0.00000 -0.01818 -0.01435 3.17160 Y16 5.37202 0.00018 0.00000 -0.01009 -0.00403 5.36799 Z16 -1.43446 0.00030 0.00000 0.05070 0.04967 -1.38479 X17 6.84157 0.00000 0.00000 0.00288 0.00955 6.85111 Y17 3.13743 0.00018 0.00000 -0.02159 -0.01056 3.12687 Z17 -1.45877 -0.00006 0.00000 -0.04778 -0.05449 -1.51326 X18 7.60599 0.00060 0.00000 0.08973 0.09786 7.70385 Y18 1.25732 -0.00052 0.00000 0.01494 0.02993 1.28725 Z18 -3.17686 -0.00189 0.00000 -0.04955 -0.05977 -3.23664 X19 8.14247 -0.00024 0.00000 0.15013 0.15713 8.29959 Y19 1.02592 0.00030 0.00000 0.05466 0.07469 1.10061 Z19 -5.76839 0.00169 0.00000 -0.03728 -0.04813 -5.81653 Item Value Threshold Converged? 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:39:09 2016.