Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3544. 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 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_endo_QST2_AM1_freq.ch k Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=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 -2.40178 0.76163 -0.51559 C -2.40182 -0.76134 -0.51589 C -1.30348 -1.35732 0.2966 C -0.84604 -0.69893 1.43587 C -0.846 0.69829 1.43615 C -1.30347 1.35719 0.29723 H -1.15344 -2.44432 0.19114 H -3.37635 -1.12951 -0.08826 H -2.3527 -1.14396 -1.56995 H -2.35263 1.14475 -1.56948 H -3.37636 1.12966 -0.08792 H -0.34899 -1.2549 2.24533 H -0.34886 1.25389 2.24581 H -1.15323 2.4442 0.19214 C 0.27725 0.70423 -1.02614 H -0.14248 1.34884 -1.80253 C 0.27737 -0.70427 -1.0262 H -0.14222 -1.34897 -1.80261 C 1.46706 -1.13955 -0.24325 C 1.46691 1.13969 -0.24328 O 1.94941 2.21967 0.05774 O 1.94964 -2.21946 0.05787 O 2.15487 0.00012 0.21855 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 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521078 1.490535 0.000000 4 C 2.891665 2.496742 1.393076 0.000000 5 C 2.496749 2.891642 2.394454 1.397223 0.000000 6 C 1.490525 2.521059 2.714512 2.394446 1.393040 7 H 3.512254 2.211513 1.102368 2.165699 3.394204 8 H 2.169976 1.126110 2.120567 2.985098 3.473812 9 H 2.178378 1.122430 2.151838 3.391612 3.834149 10 H 1.122441 2.178444 3.292911 3.834192 3.391613 11 H 1.126123 2.169968 3.260329 3.473925 2.985227 12 H 3.987851 3.475925 2.172344 1.100628 2.171804 13 H 3.475938 3.987833 3.395456 2.171794 1.100629 14 H 2.211523 3.512237 3.805924 3.394186 2.165674 15 C 2.727845 3.096069 2.915181 3.048293 2.706393 16 H 2.665607 3.348567 3.616284 3.895580 3.377450 17 C 3.096358 2.727956 2.162253 2.706263 3.048331 18 H 3.349124 2.665844 2.399006 3.377222 3.895656 19 C 4.319318 3.896869 2.831025 2.892056 3.398270 20 C 3.896649 4.319182 3.768497 3.398504 2.892212 21 O 4.624658 5.305535 4.840783 4.269897 3.468272 22 O 5.305709 4.624987 3.373873 3.467953 4.269486 23 O 4.677807 4.677887 3.716027 3.313002 3.312883 6 7 8 9 10 6 C 0.000000 7 H 3.805957 0.000000 8 H 3.260235 2.597714 0.000000 9 H 3.292875 2.496123 1.800964 0.000000 10 H 2.151852 4.173635 2.900734 2.288701 0.000000 11 H 2.120606 4.218128 2.259172 2.900624 1.800908 12 H 3.395454 2.506305 3.824427 4.310861 4.932094 13 H 2.172306 4.306483 4.504905 4.932048 4.310849 14 H 1.102365 4.888528 4.218096 4.173561 2.496087 15 C 2.162485 3.666332 4.194159 3.260086 2.721306 16 H 2.399367 4.402818 4.420275 3.339640 2.231751 17 C 2.915508 2.560644 3.796080 2.721448 3.260507 18 H 3.616789 2.489449 3.666975 2.232125 3.340488 19 C 3.768507 2.959412 4.845892 4.043603 4.644011 20 C 2.830991 4.460952 5.350746 4.643764 4.043229 21 O 3.373791 5.603419 6.293016 5.698381 4.723433 22 O 4.840709 3.114062 5.438330 4.724050 5.698737 23 O 3.715905 4.113504 5.653718 4.982552 4.982439 11 12 13 14 15 11 H 0.000000 12 H 4.505008 0.000000 13 H 3.824588 2.508783 0.000000 14 H 2.597838 4.306472 2.506277 0.000000 15 C 3.796060 3.864297 3.376355 2.560856 0.000000 16 H 3.666863 4.817383 4.054707 2.490009 1.092921 17 C 4.194451 3.376149 3.864274 3.666591 1.408502 18 H 4.420791 4.054299 4.817391 4.403334 2.234837 19 C 5.350894 3.082905 3.901471 4.460798 2.329820 20 C 4.845774 3.901884 3.083128 2.959142 1.489224 21 O 5.438120 4.705399 3.316993 3.113656 2.503494 22 O 6.293176 3.316474 4.704710 5.603175 3.538349 23 O 5.653692 3.457190 3.456932 4.113121 2.360184 16 17 18 19 20 16 H 0.000000 17 C 2.234777 0.000000 18 H 2.697811 1.092933 0.000000 19 C 3.348733 1.489237 2.250609 0.000000 20 C 2.250584 2.329841 3.348765 2.279232 0.000000 21 O 2.931713 3.538374 4.535530 3.406992 1.220568 22 O 4.535503 2.503492 2.931723 1.220562 3.406991 23 O 3.343890 2.360202 3.343909 1.408960 1.408967 21 22 23 21 O 0.000000 22 O 4.439132 0.000000 23 O 2.234837 2.234829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578243 0.8580929 0.6509462 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226710767 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047892847E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) (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 -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10661 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150377 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083392 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 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900612 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900620 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 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 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861269 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206953 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826737 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826727 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678882 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678872 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265270 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258662 Mulliken charges: 1 1 C -0.140041 2 C -0.140037 3 C -0.083437 4 C -0.150345 5 C -0.150377 6 C -0.083392 7 H 0.138720 8 H 0.099388 9 H 0.090099 10 H 0.090103 11 H 0.099380 12 H 0.152717 13 H 0.152715 14 H 0.138731 15 C -0.206953 16 H 0.173263 17 C -0.206860 18 H 0.173273 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049450 3 C 0.055283 4 C 0.002372 5 C 0.002338 6 C 0.055339 15 C -0.033690 17 C -0.033587 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 APT charges: 1 1 C -0.041916 2 C -0.041910 3 C -0.066570 4 C -0.188948 5 C -0.189082 6 C -0.066374 7 H 0.098176 8 H 0.050511 9 H 0.036079 10 H 0.036087 11 H 0.050508 12 H 0.147451 13 H 0.147445 14 H 0.098170 15 C -0.150850 16 H 0.116792 17 C -0.150599 18 H 0.116791 19 C 1.114985 20 C 1.115070 21 O -0.711052 22 O -0.711016 23 O -0.809749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044679 2 C 0.044680 3 C 0.031605 4 C -0.041497 5 C -0.041637 6 C 0.031796 15 C -0.034058 17 C -0.033807 19 C 1.114985 20 C 1.115070 21 O -0.711052 22 O -0.711016 23 O -0.809749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8575 Y= -0.0006 Z= -1.9276 Tot= 6.1666 N-N= 4.686226710767D+02 E-N=-8.394487118756D+02 KE=-4.711707690861D+01 Exact polarizability: 98.594 0.000 121.594 -0.849 -0.001 82.625 Approx polarizability: 66.329 0.000 116.028 -0.814 -0.001 72.222 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 --- -806.4184 -1.8882 -1.3815 -0.4125 -0.0104 0.5665 Low frequencies --- 1.5187 62.4280 111.7440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5147750 23.5758686 8.9852748 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 -- -806.4184 62.4280 111.7440 Red. masses -- 6.7015 4.3329 6.8015 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5449 1.5332 3.4389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 6 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 9 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 10 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 11 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 13 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 14 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 19 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 22 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.21 -0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.5948 166.3775 188.0415 Red. masses -- 7.1828 15.5190 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9920 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.02 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 5 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 0.05 0.03 7 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 8 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 9 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 10 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 11 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 12 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 14 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 16 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 19 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7824 241.4528 340.3457 Red. masses -- 4.0733 3.2213 3.0428 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6968 0.6171 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 7 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 8 1 0.15 0.01 -0.21 -0.09 -0.13 -0.35 0.03 0.00 0.33 9 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 10 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 11 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.34 12 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 13 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 14 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 15 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 16 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 20 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2852 447.5379 492.3609 Red. masses -- 10.8457 7.7067 2.1132 Frc consts -- 0.9834 0.9095 0.3018 IR Inten -- 18.4977 0.2212 0.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 0.01 0.01 2 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 3 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 4 6 0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 5 6 0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 6 6 -0.03 0.01 0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 7 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 8 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 9 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 10 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 11 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 12 1 0.07 0.00 0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 13 1 0.07 0.00 0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 14 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 15 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 16 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 17 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 18 1 -0.20 0.01 -0.11 -0.08 -0.18 0.37 -0.03 -0.05 0.07 19 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 0.01 0.02 20 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 21 8 0.32 -0.28 0.22 0.03 -0.01 0.16 0.01 0.00 0.02 22 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 23 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6568 583.1991 600.5848 Red. masses -- 6.4140 5.5390 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8678 0.8279 0.7995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 2 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 3 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 4 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 5 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 6 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 7 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 8 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 9 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 10 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 11 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 12 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 13 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 14 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 15 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 16 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 17 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 18 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 19 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 20 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 21 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 22 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 23 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8588 698.3444 732.3313 Red. masses -- 7.2723 12.1322 5.9018 Frc consts -- 1.9688 3.4860 1.8649 IR Inten -- 6.6275 1.4004 5.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 2 6 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 0.01 0.02 4 6 -0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 -0.03 0.11 0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 7 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 8 1 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 10 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 11 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 0.02 -0.01 12 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 13 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 14 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 15 6 -0.05 0.03 0.11 0.11 0.03 0.04 -0.22 0.17 0.11 16 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 17 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 18 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 19 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 20 6 0.26 0.04 -0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 21 8 -0.05 0.06 0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 22 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 23 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3487 800.3315 801.8314 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2934 0.9027 62.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 8 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 9 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 10 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 11 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 12 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 13 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 14 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 19 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6944 895.8452 974.0103 Red. masses -- 1.5252 1.1396 1.5960 Frc consts -- 0.6954 0.5388 0.8921 IR Inten -- 1.6606 15.7346 0.1937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 2 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.01 0.05 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 5 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 6 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 8 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 9 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 10 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 11 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 12 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 13 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 14 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 15 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 16 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 1 -0.02 0.06 0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 19 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7693 982.8961 995.1597 Red. masses -- 1.3121 1.4260 1.8997 Frc consts -- 0.7436 0.8117 1.1084 IR Inten -- 1.7863 6.1665 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 2 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 5 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 6 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 7 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.26 0.06 0.14 8 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 9 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 10 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 11 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 12 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 13 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 14 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 15 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 16 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 18 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7380 1060.4001 1071.3656 Red. masses -- 2.1778 1.6520 1.9839 Frc consts -- 1.4383 1.0945 1.3417 IR Inten -- 1.7681 2.3215 7.1338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 -0.03 0.00 0.04 2 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 0.03 0.00 -0.04 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 -0.04 0.01 0.02 4 6 0.01 0.02 0.02 0.05 0.00 0.04 0.02 0.00 0.00 5 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 6 6 0.07 0.07 0.02 0.04 -0.04 -0.04 0.04 0.01 -0.02 7 1 0.25 -0.09 0.45 0.21 0.01 -0.08 0.04 0.03 -0.04 8 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 0.09 0.00 0.15 9 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 -0.11 -0.04 -0.02 10 1 -0.08 0.18 -0.04 0.40 0.13 0.16 0.11 -0.04 0.02 11 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 -0.09 0.00 -0.15 12 1 0.09 0.16 0.08 0.03 0.20 0.17 -0.03 -0.02 0.02 13 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 0.03 -0.02 -0.02 14 1 0.25 0.09 0.45 -0.22 0.01 0.08 -0.04 0.03 0.04 15 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 -0.06 0.03 -0.09 16 1 -0.05 0.20 0.11 -0.06 0.19 0.22 -0.56 -0.30 -0.08 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 0.06 0.03 0.09 18 1 -0.05 -0.19 0.11 0.06 0.19 -0.22 0.56 -0.30 0.08 19 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.03 0.03 -0.05 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.03 0.03 0.05 21 8 0.01 0.03 0.01 0.00 -0.02 0.00 0.01 0.06 0.00 22 8 0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 0.06 0.00 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0560 1099.5352 1099.6992 Red. masses -- 1.5990 2.3317 1.7800 Frc consts -- 1.1277 1.6609 1.2683 IR Inten -- 5.1858 7.7827 13.9612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 2 6 0.03 0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 7 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 8 1 -0.05 0.19 -0.01 0.01 -0.03 0.04 0.23 -0.18 0.22 9 1 0.06 -0.05 0.05 0.01 -0.04 0.01 0.08 -0.25 0.10 10 1 0.06 0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 -0.10 11 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 12 1 -0.02 -0.03 -0.01 -0.01 0.01 0.00 -0.14 -0.34 -0.19 13 1 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 -0.34 0.19 14 1 0.03 -0.03 -0.16 0.03 0.00 0.06 -0.05 0.11 0.16 15 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 16 1 0.27 0.55 0.16 0.43 0.43 0.28 -0.02 0.12 0.14 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 18 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.13 -0.14 19 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 20 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 21 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 22 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4648 1170.7373 1182.0111 Red. masses -- 1.2127 1.1503 1.2222 Frc consts -- 0.9705 0.9289 1.0061 IR Inten -- 1.6771 1.5635 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 2 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 5 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 6 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 7 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 8 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 9 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 10 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 12 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 13 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 14 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5384 1204.0996 1208.9148 Red. masses -- 1.4139 1.1499 3.0651 Frc consts -- 1.2027 0.9823 2.6393 IR Inten -- 1.1225 33.2207 233.9047 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 2 6 0.02 0.04 0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 0.02 0.00 0.00 7 1 0.14 0.09 0.15 0.33 0.01 0.46 -0.19 0.00 -0.31 8 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 0.01 9 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 0.02 -0.13 0.04 10 1 0.02 -0.08 -0.01 0.06 0.21 0.06 -0.02 -0.13 -0.04 11 1 0.13 0.11 0.13 0.01 -0.01 0.00 -0.03 -0.04 -0.01 12 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 0.02 0.14 0.08 13 1 0.04 -0.56 0.24 0.06 -0.30 0.15 -0.02 0.14 -0.08 14 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 0.19 0.00 0.31 15 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.05 0.02 16 1 0.07 -0.01 -0.04 0.04 0.08 0.06 0.33 0.33 0.16 17 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.02 18 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 -0.33 0.33 -0.16 19 6 0.00 0.00 0.00 0.03 0.03 0.02 0.12 0.14 0.10 20 6 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.12 0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4227 1306.5503 1335.6746 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6928 10.9644 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 6 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 7 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 8 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 9 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 10 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 11 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 12 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 13 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 14 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 15 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 16 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4360 1391.4778 1403.8568 Red. masses -- 1.1160 7.8987 1.4329 Frc consts -- 1.2731 9.0107 1.6638 IR Inten -- 3.2603 206.9938 10.5532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.03 0.00 0.01 -0.08 -0.08 -0.05 2 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 6 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 7 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 8 1 -0.07 -0.25 -0.41 -0.01 -0.04 -0.08 0.11 0.17 0.41 9 1 -0.44 -0.24 0.09 -0.09 -0.02 0.00 0.48 0.12 -0.03 10 1 0.43 -0.24 -0.08 -0.22 0.09 0.03 0.48 -0.12 -0.03 11 1 0.07 -0.25 0.41 -0.03 0.12 -0.20 0.11 -0.17 0.42 12 1 -0.01 -0.04 -0.03 0.00 0.02 -0.01 0.01 -0.04 0.00 13 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 14 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 1 -0.04 -0.02 0.00 -0.22 -0.24 -0.18 -0.04 -0.02 0.00 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 1 0.03 -0.01 -0.01 -0.23 0.24 -0.18 -0.04 0.02 0.00 19 6 0.01 0.00 0.00 0.34 0.22 0.23 0.02 0.01 0.01 20 6 0.01 -0.01 0.01 0.34 -0.22 0.23 0.02 -0.01 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 -0.27 0.00 -0.18 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2432 1441.4052 1480.0285 Red. masses -- 2.1027 2.3166 5.6591 Frc consts -- 2.4569 2.8358 7.3036 IR Inten -- 1.5186 3.1196 98.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 2 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 3 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 7 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 8 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 9 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 10 1 0.21 -0.38 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 11 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 12 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 13 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 14 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 16 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9742 1672.5096 1695.3657 Red. masses -- 4.5393 9.5413 8.4344 Frc consts -- 6.3838 15.7251 14.2833 IR Inten -- 2.8006 13.5591 18.2356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 2 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 3 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 5 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 6 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.14 -0.34 7 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 8 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 9 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 10 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 11 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 12 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 13 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 14 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 15 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 -0.01 0.00 16 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 0.00 0.00 18 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3652 2175.7930 2985.5410 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1672 35.9185 5.7042 IR Inten -- 616.7964 199.8374 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 19 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 20 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0605 3078.3609 3079.2546 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8769 IR Inten -- 11.2914 6.3363 2.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 2 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.51 0.20 -0.21 0.33 0.11 -0.16 0.37 0.13 -0.18 9 1 0.00 -0.14 -0.36 -0.04 0.19 0.53 -0.04 0.19 0.55 10 1 0.00 0.14 -0.36 -0.04 -0.20 0.57 0.04 0.18 -0.51 11 1 0.51 -0.20 -0.21 0.35 -0.12 -0.17 -0.35 0.12 0.17 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4601 3165.4283 3179.5350 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.7199 10.4910 45.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 6 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 7 1 -0.10 0.68 0.07 -0.09 0.66 0.07 0.02 -0.16 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.08 0.12 0.08 -0.10 0.14 0.31 -0.35 0.51 13 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.35 -0.51 14 1 0.09 0.67 -0.07 -0.10 -0.68 0.07 -0.02 -0.16 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9053 3220.1891 3226.9999 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6019 6.6719 IR Inten -- 73.8876 52.8061 86.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 14 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.01 -0.02 0.02 0.27 -0.41 0.49 0.27 -0.42 0.50 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.41 0.49 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.811902103.200172772.48890 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.0 (Joules/Mol) 116.08867 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.44 239.38 270.55 (Kelvin) 319.10 347.40 489.68 564.41 643.91 708.40 790.83 839.09 864.11 975.29 1004.76 1053.66 1112.67 1151.50 1153.66 1265.68 1288.92 1401.38 1411.11 1414.17 1431.81 1523.29 1525.68 1541.45 1574.10 1581.98 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.36 1784.69 1879.83 1921.74 2001.96 2002.02 2019.83 2026.15 2073.86 2129.43 2222.87 2406.37 2439.25 3020.51 3130.48 4295.52 4327.92 4429.07 4430.36 4552.95 4554.34 4574.64 4589.56 4633.13 4642.93 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340039D-68 -68.468471 -157.654481 Total V=0 0.421713D+17 16.625017 38.280516 Vib (Bot) 0.351637D-82 -82.453906 -189.857135 Vib (Bot) 1 0.330691D+01 0.519422 1.196013 Vib (Bot) 2 0.183218D+01 0.262969 0.605507 Vib (Bot) 3 0.180160D+01 0.255660 0.588678 Vib (Bot) 4 0.121268D+01 0.083745 0.192829 Vib (Bot) 5 0.106510D+01 0.027389 0.063065 Vib (Bot) 6 0.891214D+00 -0.050018 -0.115171 Vib (Bot) 7 0.811549D+00 -0.090685 -0.208811 Vib (Bot) 8 0.545459D+00 -0.263238 -0.606128 Vib (Bot) 9 0.456905D+00 -0.340174 -0.783280 Vib (Bot) 10 0.383944D+00 -0.415732 -0.957259 Vib (Bot) 11 0.336063D+00 -0.473580 -1.090458 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253149 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345348 Vib (Bot) 14 0.248474D+00 -0.604718 -1.392415 Vib (V=0) 0.436096D+03 2.639582 6.077863 Vib (V=0) 1 0.384449D+01 0.584839 1.346641 Vib (V=0) 2 0.239918D+01 0.380063 0.875128 Vib (V=0) 3 0.236970D+01 0.374693 0.862764 Vib (V=0) 4 0.181171D+01 0.258089 0.594271 Vib (V=0) 5 0.167662D+01 0.224434 0.516778 Vib (V=0) 6 0.152189D+01 0.182384 0.419954 Vib (V=0) 7 0.145321D+01 0.162329 0.373776 Vib (V=0) 8 0.123995D+01 0.093404 0.215071 Vib (V=0) 9 0.117732D+01 0.070894 0.163241 Vib (V=0) 10 0.113041D+01 0.053235 0.122578 Vib (V=0) 11 0.110244D+01 0.042356 0.097529 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015119 13.850324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007680 0.000007569 -0.000001743 2 6 0.000013584 0.000001765 -0.000009449 3 6 0.000004270 0.000001963 0.000023697 4 6 -0.000009889 -0.000021587 -0.000007455 5 6 -0.000006317 0.000010207 0.000015339 6 6 0.000010102 0.000000569 -0.000019295 7 1 -0.000003762 0.000000650 0.000001651 8 1 -0.000002660 0.000000823 -0.000000653 9 1 -0.000002924 -0.000003453 -0.000000449 10 1 0.000001787 -0.000005334 0.000004458 11 1 0.000004830 -0.000002117 0.000003367 12 1 0.000003619 -0.000000708 -0.000000730 13 1 0.000003460 0.000000930 0.000001661 14 1 -0.000005664 0.000000889 0.000000852 15 6 0.000005334 -0.000010885 -0.000005652 16 1 0.000003712 0.000008650 -0.000000422 17 6 -0.000015299 0.000015490 0.000011673 18 1 0.000013398 0.000001452 -0.000005307 19 6 -0.000005125 0.000006843 -0.000006487 20 6 -0.000006318 -0.000003512 -0.000002564 21 8 -0.000000421 0.000001502 0.000001759 22 8 0.000004705 -0.000011816 0.000003343 23 8 -0.000002742 0.000000107 -0.000007595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023697 RMS 0.000007764 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 --- -0.25790 0.00075 0.00298 0.00340 0.00466 Eigenvalues --- 0.00931 0.00995 0.01145 0.01650 0.01706 Eigenvalues --- 0.02936 0.03025 0.03834 0.03913 0.04343 Eigenvalues --- 0.04619 0.04768 0.05302 0.05523 0.05532 Eigenvalues --- 0.05631 0.06251 0.06625 0.07485 0.08463 Eigenvalues --- 0.09156 0.10033 0.11305 0.11864 0.12964 Eigenvalues --- 0.15001 0.16144 0.17486 0.19885 0.21555 Eigenvalues --- 0.22725 0.23167 0.25782 0.25999 0.26865 Eigenvalues --- 0.29100 0.33851 0.43759 0.44608 0.56156 Eigenvalues --- 0.63970 0.63981 0.70188 0.76452 0.77029 Eigenvalues --- 0.77335 0.82120 0.86384 0.94024 0.94876 Eigenvalues --- 0.95530 0.95818 1.09927 1.23563 1.35542 Eigenvalues --- 1.35973 2.24406 2.38265 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z17 Z15 X17 X15 Z3 1 0.34085 0.34080 -0.33301 -0.33285 -0.32538 Z6 X3 X6 Y17 Y15 1 -0.32533 0.30848 0.30831 -0.15795 0.15790 Angle between quadratic step and forces= 78.83 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000036 -0.000012 -0.000007 0.000005 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.53871 -0.00001 0.00000 0.00004 0.00005 -4.53866 Y1 1.43926 0.00001 0.00000 -0.00022 -0.00019 1.43907 Z1 -0.97432 0.00000 0.00000 -0.00016 -0.00015 -0.97447 X2 -4.53879 0.00001 0.00000 0.00015 0.00012 -4.53867 Y2 -1.43872 0.00000 0.00000 -0.00022 -0.00019 -1.43892 Z2 -0.97490 -0.00001 0.00000 0.00009 0.00010 -0.97479 X3 -2.46321 0.00000 0.00000 0.00005 0.00000 -2.46321 Y3 -2.56496 0.00000 0.00000 0.00001 0.00001 -2.56495 Z3 0.56049 0.00002 0.00000 0.00039 0.00039 0.56088 X4 -1.59879 -0.00001 0.00000 -0.00004 -0.00005 -1.59884 Y4 -1.32078 -0.00002 0.00000 0.00025 0.00024 -1.32055 Z4 2.71340 -0.00001 0.00000 0.00024 0.00023 2.71363 X5 -1.59871 -0.00001 0.00000 -0.00015 -0.00012 -1.59883 Y5 1.31958 0.00001 0.00000 0.00028 0.00027 1.31985 Z5 2.71393 0.00002 0.00000 0.00000 -0.00001 2.71392 X6 -2.46321 0.00001 0.00000 -0.00001 0.00002 -2.46319 Y6 2.56472 0.00000 0.00000 0.00002 0.00002 2.56474 Z6 0.56169 -0.00002 0.00000 -0.00024 -0.00024 0.56145 X7 -2.17968 0.00000 0.00000 0.00014 0.00007 -2.17961 Y7 -4.61910 0.00000 0.00000 0.00001 0.00000 -4.61910 Z7 0.36120 0.00000 0.00000 0.00057 0.00057 0.36177 X8 -6.38037 0.00000 0.00000 0.00008 0.00004 -6.38034 Y8 -2.13447 0.00000 0.00000 -0.00016 -0.00010 -2.13457 Z8 -0.16679 0.00000 0.00000 0.00002 0.00004 -0.16675 X9 -4.44596 0.00000 0.00000 0.00024 0.00019 -4.44578 Y9 -2.16176 0.00000 0.00000 -0.00049 -0.00046 -2.16223 Z9 -2.96678 0.00000 0.00000 0.00019 0.00021 -2.96658 X10 -4.44582 0.00000 0.00000 0.00006 0.00006 -4.44576 Y10 2.16325 -0.00001 0.00000 -0.00046 -0.00043 2.16282 Z10 -2.96588 0.00000 0.00000 -0.00023 -0.00021 -2.96610 X11 -6.38039 0.00000 0.00000 0.00005 0.00008 -6.38032 Y11 2.13475 0.00000 0.00000 -0.00024 -0.00018 2.13456 Z11 -0.16614 0.00000 0.00000 -0.00015 -0.00013 -0.16628 X12 -0.65949 0.00000 0.00000 0.00009 0.00007 -0.65943 Y12 -2.37141 0.00000 0.00000 0.00046 0.00044 -2.37097 Z12 4.24305 0.00000 0.00000 0.00031 0.00030 4.24335 X13 -0.65925 0.00000 0.00000 -0.00020 -0.00015 -0.65940 Y13 2.36950 0.00000 0.00000 0.00046 0.00043 2.36993 Z13 4.24397 0.00000 0.00000 -0.00008 -0.00009 4.24388 X14 -2.17929 -0.00001 0.00000 -0.00034 -0.00028 -2.17957 Y14 4.61888 0.00000 0.00000 0.00006 0.00005 4.61893 Z14 0.36310 0.00000 0.00000 -0.00030 -0.00030 0.36279 X15 0.52392 0.00001 0.00000 0.00006 0.00006 0.52398 Y15 1.33080 -0.00001 0.00000 0.00024 0.00019 1.33099 Z15 -1.93911 -0.00001 0.00000 0.00006 0.00005 -1.93907 X16 -0.26925 0.00000 0.00000 0.00036 0.00037 -0.26888 Y16 2.54893 0.00001 0.00000 0.00055 0.00052 2.54945 Z16 -3.40628 0.00000 0.00000 0.00014 0.00013 -3.40615 X17 0.52416 -0.00002 0.00000 -0.00015 -0.00019 0.52397 Y17 -1.33088 0.00002 0.00000 0.00026 0.00021 -1.33067 Z17 -1.93924 0.00001 0.00000 -0.00011 -0.00013 -1.93936 X18 -0.26876 0.00001 0.00000 -0.00008 -0.00014 -0.26890 Y18 -2.54919 0.00000 0.00000 0.00042 0.00039 -2.54880 Z18 -3.40643 -0.00001 0.00000 -0.00028 -0.00029 -3.40672 X19 2.77233 -0.00001 0.00000 -0.00014 -0.00018 2.77215 Y19 -2.15343 0.00001 0.00000 -0.00007 -0.00015 -2.15358 Z19 -0.45967 -0.00001 0.00000 -0.00034 -0.00037 -0.46003 X20 2.77207 -0.00001 0.00000 0.00009 0.00011 2.77217 Y20 2.15369 0.00000 0.00000 -0.00007 -0.00015 2.15355 Z20 -0.45974 0.00000 0.00000 0.00021 0.00019 -0.45955 X21 3.68385 0.00000 0.00000 0.00009 0.00015 3.68400 Y21 4.19457 0.00000 0.00000 -0.00018 -0.00027 4.19430 Z21 0.10911 0.00000 0.00000 0.00061 0.00057 0.10969 X22 3.68428 0.00000 0.00000 -0.00025 -0.00032 3.68396 Y22 -4.19417 -0.00001 0.00000 -0.00020 -0.00029 -4.19446 Z22 0.10937 0.00000 0.00000 -0.00058 -0.00061 0.10876 X23 4.07211 0.00000 0.00000 0.00007 0.00007 4.07217 Y23 0.00022 0.00000 0.00000 -0.00024 -0.00034 -0.00012 Z23 0.41300 -0.00001 0.00000 -0.00022 -0.00026 0.41274 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.324302D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RAM1|ZDO|C10H10O3|JC6613|21-Oct-20 15|0||# freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.40178,0.761625,-0.51559|C,-2.401822,-0.76134,-0.51 5894|C,-1.303477,-1.357318,0.296597|C,-0.846043,-0.698929,1.435868|C,- 0.845999,0.698294,1.43615|C,-1.303472,1.357194,0.297234|H,-1.153438,-2 .444324,0.191137|H,-3.376348,-1.129513,-0.08826|H,-2.352703,-1.143956, -1.569953|H,-2.352626,1.144745,-1.569477|H,-3.376358,1.129659,-0.08791 9|H,-0.348989,-1.254896,2.245325|H,-0.34886,1.253887,2.245812|H,-1.153 23,2.444204,0.192143|C,0.277247,0.704228,-1.026135|H,-0.14248,1.348838 ,-1.802526|C,0.277371,-0.704274,-1.026199|H,-0.142223,-1.348973,-1.802 605|C,1.467055,-1.139546,-0.243245|C,1.466914,1.139686,-0.243284|O,1.9 4941,2.219671,0.05774|O,1.949635,-2.219461,0.057874|O,2.154866,0.00011 6,0.21855||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=7.548 e-009|RMSF=7.764e-006|ZeroPoint=0.1849991|Thermal=0.1951882|Dipole=-2. 3045276,-0.0002311,-0.7583902|DipoleDeriv=-0.0444818,0.0393463,-0.0407 304,0.0254002,-0.0717938,0.034249,-0.0139973,-0.004132,-0.0094726,-0.0 444947,-0.0393521,-0.0407348,-0.0254115,-0.0717859,-0.0342862,-0.01399 43,0.0041443,-0.0094483,0.1010153,0.1430079,0.072515,0.0878787,-0.0332 375,-0.0185624,0.4888922,0.1659326,-0.2674885,-0.3853958,-0.1945796,0. 0622194,-0.4529384,-0.1774601,0.2244865,-0.2151204,0.0316549,-0.003988 8,-0.385363,0.1945655,0.0622685,0.4529957,-0.177719,-0.2244632,-0.2149 354,-0.0315698,-0.0041643,0.1012265,-0.1430251,0.0722546,-0.0880219,-0 .0331227,0.0185971,0.4887136,-0.166016,-0.2672266,0.0413342,-0.0194971 ,-0.0247769,0.0516892,0.1971298,-0.0003311,-0.0250005,0.0193848,0.0560 631,0.0637134,0.0051833,-0.0144323,0.0443955,0.0536337,0.0046534,-0.03 36582,-0.0208884,0.034185,0.031694,0.0105312,0.0183322,0.0117571,0.030 7963,0.0152551,0.004055,0.0093081,0.0457478,0.0317058,-0.0105442,0.018 3217,-0.0117791,0.030818,-0.0152712,0.0040497,-0.0093147,0.0457368,0.0 636958,-0.005176,-0.0144199,-0.0443815,0.0536263,-0.0046364,-0.0336615 ,0.0208856,0.0342014,0.1489678,-0.0159791,0.0127186,-0.0083078,0.09776 48,-0.0839807,-0.0280162,-0.0764983,0.1956205,0.1489787,0.0159707,0.01 27242,0.0083252,0.0976905,0.0839279,-0.0279976,0.0764533,0.195667,0.04 13139,0.0195122,-0.0247234,-0.0516765,0.197165,0.0003955,-0.0250052,-0 .0193269,0.0560305,-0.2218433,-0.1027406,-0.0481775,-0.5622215,-0.2171 239,0.3465422,-0.4185152,0.1812825,-0.0135842,0.0415837,-0.0419116,0.0 648591,-0.0123498,0.1394479,-0.1019624,0.0002553,-0.0709088,0.1693456, -0.2213819,0.1026846,-0.0484972,0.5622004,-0.2168829,-0.3465439,-0.418 5319,-0.1813755,-0.0135319,0.0415569,0.0418999,0.064842,0.0123432,0.13 94769,0.1019753,0.0002823,0.0709241,0.1693407,1.1650946,-0.0885616,0.0 092372,-0.3651854,1.9194148,0.1205843,0.6102393,-0.0255849,0.2604453,1 .1653537,0.0886053,0.009062,0.365147,1.9195445,-0.1206559,0.6104121,0. 0256243,0.2603123,-0.6413238,-0.3302505,-0.0408411,-0.3964772,-1.17836 05,0.033701,-0.2382099,-0.1914977,-0.3134708,-0.6413461,0.3302623,-0.0 408842,0.3964593,-1.1782069,-0.0336388,-0.2382211,0.1915236,-0.3134958 ,-0.6015576,0.0000484,-0.1412141,0.0001591,-1.5208922,-0.0000356,-0.26 2089,-0.0000053,-0.3067976|Polar=98.5937688,-0.0003699,121.5938819,-0. 8488868,-0.0008488,82.6247545|HyperPolar=797.7528659,0.1213581,-82.088 5606,-0.0406382,-291.8236034,-0.0364812,-15.8387392,107.9949833,0.0096 524,-2.1073284|PG=C01 [X(C10H10O3)]|NImag=1||0.54457693,0.01548585,0.5 6411531,0.04231786,0.00373953,0.55895968,-0.06726487,-0.00075264,0.000 17484,0.54457574,0.00074348,-0.24104125,0.00044546,-0.01549327,0.56411 404,0.00017502,-0.00051386,-0.07080001,0.04228335,-0.00374682,0.558980 42,0.00053805,0.01915720,-0.00520211,-0.17773789,0.06768114,-0.0950495 2,0.36678867,0.02800100,-0.03219057,0.02150441,0.06959796,-0.10622593, 0.05210857,-0.04612888,0.68355597,-0.01146977,0.01507458,0.00610369,-0 .10751596,0.04630310,-0.12403038,0.31119366,0.15680507,0.48726651,-0.0 0023391,0.00087503,-0.00086389,-0.01582346,-0.00627837,-0.03638433,-0. 11708876,-0.06327837,-0.09935044,0.28135693,0.00631570,-0.00392227,-0. 00682654,0.00872907,0.01370683,-0.00501507,-0.09508010,-0.16120707,-0. 05542853,-0.02406958,0.75926033,0.00348064,-0.00213638,-0.00582108,-0. 02290516,-0.00248979,-0.03933913,-0.15063041,-0.17083811,-0.28952672,0 .24220521,-0.00210563,0.64514199,-0.01582244,0.00629624,-0.03638254,-0 .00023414,-0.00087475,-0.00086372,-0.00015748,-0.01788990,0.01347945,- 0.07635156,-0.02684522,-0.01631373,0.28138800,-0.00872058,0.01370412,0 .00504187,-0.00631552,-0.00392552,0.00682577,0.01442690,-0.06696045,-0 .13222725,0.02682825,-0.38400689,0.06194717,0.02397658,0.75926445,-0.0 2290919,0.00251402,-0.03933551,0.00347650,0.00213715,-0.00581703,-0.02 042961,-0.03979104,0.03976909,-0.01630443,-0.06206513,-0.09652925,0.24 226297,0.00209610,0.64515944,-0.17774379,-0.06763880,-0.09508742,0.000 53225,-0.01915835,-0.00521031,-0.01536357,-0.00088846,0.02890924,-0.00 015248,-0.01439977,-0.02042318,-0.11710039,0.09514680,-0.15060214,0.36 685458,-0.06955244,-0.10617884,-0.05210246,-0.02799781,-0.03217539,-0. 02152293,0.00087884,-0.00887119,0.00462847,0.01788519,-0.06703164,0.03 975020,0.06334740,-0.16133678,0.17093965,0.04601794,0.68370090,-0.1075 5790,-0.04629670,-0.12408984,-0.01148159,-0.01509229,0.00608705,0.0289 2920,-0.00460356,-0.08524576,0.01349047,0.13218691,0.03983997,-0.09936 077,0.05552013,-0.28946814,0.31121442,-0.15679286,0.48720400,-0.002268 26,-0.00039814,-0.00224968,-0.00574531,0.02451238,-0.00518690,-0.03835 641,0.03641528,0.00061437,0.00417963,-0.00751517,-0.00286860,0.0041244 0,-0.00126519,-0.00188587,0.00041438,-0.00080362,-0.00072781,0.0442804 8,0.00063698,-0.00002627,0.00055440,0.01079979,-0.01760281,0.00454922, 0.03798611,-0.30337874,-0.02949178,-0.00102661,-0.02035973,-0.01115739 ,0.00093643,-0.00127765,-0.00101346,0.00107789,0.00007367,-0.00122664, -0.04487865,0.34727200,-0.00133231,0.00119091,-0.00046221,-0.00612447, 0.01473775,0.00237771,0.00052676,-0.02375563,-0.03738573,-0.00117545,- 0.03099944,-0.00659330,-0.00435503,-0.00020531,-0.00237085,-0.00076960 ,0.00045164,0.00076050,0.00693938,0.03306166,0.04892521,-0.00272507,-0 .01099756,0.00333366,-0.21241934,-0.06674389,0.07971502,-0.03798146,-0 .00035528,-0.00412051,0.00001769,0.00235991,0.00139301,0.00020824,-0.0 0150046,0.00095741,0.00017785,0.00046618,-0.00110919,-0.00026444,0.000 31547,-0.00007131,0.25965519,-0.02554695,-0.02600362,0.01138220,-0.063 40901,-0.05997157,0.02817121,0.00645783,0.00571687,-0.00029584,0.00042 917,-0.00110985,-0.00034734,0.00008426,0.00077571,-0.00061592,0.000806 53,-0.00213308,0.00093030,0.00019205,-0.00018657,0.00013466,0.07688350 ,0.08095200,0.00247815,0.00358136,0.00350441,0.07776833,0.02910224,-0. 07340469,-0.01244113,-0.00148902,0.00490098,-0.00066062,0.00121535,0.0 0007803,0.00003860,-0.00065865,0.00059061,0.00009386,0.00003013,-0.000 86527,-0.00011162,0.00007443,-0.00003383,-0.09165902,-0.03580381,0.083 52620,0.00450761,-0.00016443,-0.00076519,-0.03769182,0.00430894,0.0130 7885,-0.00447760,-0.00261438,-0.02568704,-0.00175779,0.00098638,-0.002 01211,0.00004404,0.00062596,-0.00027772,-0.00035344,-0.00007939,0.0005 0810,-0.00005011,0.00010168,-0.00012477,-0.00574675,0.00396755,0.02573 601,0.04830189,0.00206331,-0.02437880,-0.02758496,0.00441668,-0.066299 68,-0.07471433,-0.00006558,0.00580179,0.00737952,0.00165673,0.00031780 ,0.00098263,0.00005101,-0.00044719,0.00032915,0.00036559,-0.00209571,- 0.00003332,0.00026144,-0.00008880,0.00049745,-0.00124673,0.00544209,0. 00411270,-0.00686074,0.08492815,0.00052148,-0.01102352,-0.00347565,0.0 1135453,-0.07582920,-0.25020428,-0.01209409,-0.00129446,-0.02695589,-0 .00107551,0.00075822,-0.00108537,0.00008083,0.00040342,-0.00013847,-0. 00004483,0.00026793,0.00027967,-0.00022856,0.00031629,-0.00026861,0.01 131212,-0.00319835,-0.01976177,-0.00946048,0.08938139,0.30081390,-0.03 769109,-0.00431914,0.01308412,0.00450627,0.00016318,-0.00076385,-0.000 35387,0.00007924,0.00050841,0.00004402,-0.00062591,-0.00027800,-0.0017 5771,-0.00098536,-0.00201232,-0.00447518,0.00262617,-0.02568495,-0.000 01677,0.00002258,0.00000682,-0.00007428,0.00018770,-0.00006105,0.00049 839,-0.00016617,-0.00005452,0.04831090,-0.00442575,-0.06637204,0.07479 216,-0.00206659,-0.02439216,0.02757431,-0.00036572,-0.00209504,0.00003 272,-0.00005110,-0.00044747,-0.00032954,-0.00165644,0.00031953,-0.0009 8231,0.00007295,0.00580427,-0.00736273,0.00022089,-0.00017025,0.000280 14,0.00001099,-0.00202630,-0.00018454,0.00016598,-0.00150777,0.0003542 6,0.00686796,0.08500822,0.01135822,0.07590926,-0.25011765,0.00052128,0 .01101236,-0.00345789,-0.00004520,-0.00026900,0.00027957,0.00008082,-0 .00040360,-0.00013880,-0.00107619,-0.00075766,-0.00108617,-0.01209208, 0.00131026,-0.02696032,0.00007760,0.00000101,0.00003588,-0.00019855,-0 .00006696,0.00004834,-0.00005448,-0.00035500,0.00073766,-0.00946960,-0 .08947441,0.30071525,-0.21241826,0.06671267,0.07971671,-0.00272449,0.0 1099615,0.00333697,0.00017837,-0.00046582,-0.00110981,0.00020835,0.001 50056,0.00095824,0.00001798,-0.00236127,0.00139238,-0.03797911,0.00035 930,-0.00412410,0.00006780,-0.00004953,0.00006447,0.00083752,-0.000554 07,-0.00009967,-0.00007433,-0.00001089,-0.00019850,-0.00575127,0.00124 255,0.01131659,0.25965486,0.06337826,-0.05995179,-0.02815960,0.0255463 1,-0.02599928,-0.01139157,-0.00080660,-0.00213302,-0.00093066,-0.00008 435,0.00077481,0.00061577,-0.00042903,-0.00110919,0.00034643,-0.006450 62,0.00571602,0.00029687,0.00065216,-0.00004006,-0.00003007,0.00055423 ,-0.00165067,0.00000114,-0.00018788,-0.00202599,0.00006592,-0.00397753 ,0.00544306,0.00320885,-0.07685058,0.08092720,0.07777069,-0.02909090,- 0.07340702,0.00248839,-0.00359200,0.00349874,0.00009366,-0.00003066,-0 .00086596,0.00003864,0.00065920,0.00059143,-0.00066033,-0.00121661,0.0 0007768,-0.01244848,0.00149010,0.00489989,-0.00003850,-0.00008501,0.00 006469,-0.00009948,-0.00000159,0.00075392,-0.00006116,0.00018362,0.000 04838,0.02573591,-0.00410129,-0.01976206,-0.09166461,0.03579316,0.0835 3548,-0.00059618,-0.00026705,0.00038878,0.00271428,0.00130221,-0.00325 784,-0.00127218,0.00171499,-0.02068995,-0.09565972,0.06873723,-0.08682 024,0.00419558,0.00069765,-0.00241641,0.00496288,0.00014168,-0.0050155 5,-0.00112254,-0.00051483,0.00083808,0.00051598,-0.00032868,0.00045629 ,-0.00040142,0.00014414,-0.00030986,0.00005079,0.00008634,0.00002967,- 0.00004633,0.00002103,-0.00006601,0.09106928,-0.00005374,-0.00006796,- 0.00005087,-0.00026437,-0.00087489,-0.00166785,-0.00571667,0.00767692, -0.00983324,0.06391210,-0.10689107,0.10179429,0.01458947,-0.02862569,0 .02370317,-0.00000062,-0.00346114,-0.00100506,-0.00044840,0.00017679,- 0.00029677,0.00001916,0.00005042,-0.00006477,-0.00033068,0.00016626,-0 .00018457,0.00000321,-0.00000170,0.00000703,-0.00001696,-0.00001804,-0 .00002835,-0.07119641,0.13247499,0.00033478,0.00000418,-0.00013386,-0. 00114792,-0.00220117,-0.00046419,-0.02107274,0.00706019,-0.02548257,-0 .08911382,0.09915254,-0.18969548,-0.00270852,0.01004937,0.00014694,-0. 00285542,-0.00074421,0.00279176,0.00051708,-0.00015395,-0.00072255,-0. 00022179,0.00014727,-0.00018922,-0.00029215,0.00010963,-0.00010574,-0. 00002887,-0.00004131,-0.00001347,0.00000893,-0.00001698,0.00002928,0.1 1360094,-0.11344101,0.21500594,0.00271495,-0.00130090,-0.00325864,-0.0 0059612,0.00026682,0.00038886,0.00496341,-0.00014007,-0.00501564,0.004 19363,-0.00069856,-0.00241823,-0.09567808,-0.06870891,-0.08685887,-0.0 0127638,-0.00170567,-0.02069459,-0.00028886,-0.00011467,0.00017768,-0. 00004634,-0.00002099,-0.00006600,0.00005080,-0.00008635,0.00002966,-0. 00040157,-0.00014402,-0.00031003,0.00051598,0.00032851,0.00045652,-0.0 0100717,0.00003380,0.00082672,0.09109273,0.00026479,-0.00087649,0.0016 6783,0.00005368,-0.00006800,0.00005087,0.00000079,-0.00346162,0.001003 43,-0.01459132,-0.02861229,-0.02371505,-0.06388156,-0.10679637,-0.1017 4971,0.00572686,0.00767594,0.00984842,-0.00002623,-0.00014487,-0.00072 074,0.00001696,-0.00001807,0.00002833,-0.00000319,-0.00000170,-0.00000 703,0.00033081,0.00016622,0.00018472,-0.00001907,0.00005046,0.00006485 ,-0.00003409,-0.00048312,-0.00009867,0.07115791,0.13236988,-0.00114845 ,0.00220130,-0.00046181,0.00033486,-0.00000408,-0.00013392,-0.00285647 ,0.00074185,0.00279374,-0.00271531,-0.01006294,0.00013269,-0.08915248, -0.09910557,-0.18977007,-0.02107253,-0.00704489,-0.02548065,0.00015494 ,0.00004845,0.00008765,0.00000894,0.00001694,0.00002931,-0.00002887,0. 00004133,-0.00001346,-0.00029185,-0.00010946,-0.00010564,-0.00022191,- 0.00014724,-0.00018942,0.00082684,0.00009840,0.00010365,0.11364650,0.1 1339405,0.21508948,-0.00574763,-0.02451098,-0.00519704,-0.00226765,0.0 0039931,-0.00224990,0.00041383,0.00080393,-0.00072454,0.00412376,0.001 26274,-0.00188770,0.00418115,0.00751923,-0.00286924,-0.03837398,-0.036 46624,0.00061442,-0.00030821,-0.00026732,0.00023746,0.00006781,-0.0006 5205,-0.00003879,-0.00001684,-0.00022101,0.00007746,-0.00005023,-0.000 26137,-0.00022884,-0.00026416,-0.00019159,-0.00011161,-0.00028899,0.00 002634,0.00015499,-0.00112254,0.00044827,0.00051729,0.04429087,-0.0107 9931,-0.01759078,-0.00455629,-0.00063620,-0.00002554,-0.00055402,-0.00 107809,0.00007351,0.00122654,-0.00093542,-0.00127824,0.00101443,0.0010 2393,-0.02037865,0.01115426,-0.03803271,-0.30338897,0.02939872,0.00026 739,0.00000011,-0.00017769,0.00004951,-0.00004002,0.00008500,-0.000022 58,-0.00017011,-0.00000112,-0.00010165,-0.00008839,-0.00031621,-0.0003 1526,-0.00018645,-0.00007457,0.00011471,-0.00014517,-0.00004862,0.0005 1489,0.00017652,0.00015423,0.04493173,0.34728309,-0.00613243,-0.014745 67,0.00237020,-0.00133293,-0.00119069,-0.00046288,-0.00076970,-0.00045 187,0.00075916,-0.00435558,0.00020784,-0.00236851,-0.00117157,0.030991 52,-0.00657435,0.00052316,0.02366666,-0.03737238,0.00023766,0.00017770 ,-0.00020989,0.00006447,0.00003005,0.00006473,0.00000688,-0.00028023,0 .00003576,-0.00012486,-0.00049748,-0.00026894,-0.00007159,-0.00013489, -0.00003414,0.00017774,0.00072053,0.00008797,0.00083837,0.00029720,-0. 00072255,0.00695393,-0.03296303,0.04889963,-0.02443630,0.00200038,0.00 741176,-0.00524984,-0.00066424,0.00243587,0.01611862,-0.00596503,-0.03 975288,0.00922147,0.04517926,0.02663287,0.01018141,-0.05353114,0.04081 313,0.02932937,-0.00312692,-0.07254664,-0.00093212,-0.00097094,0.00100 308,-0.00043099,0.00015059,-0.00021322,0.00028931,-0.00004244,0.000192 66,-0.00078707,0.00025794,0.00030215,-0.00197409,-0.00158093,-0.001646 58,-0.00210868,-0.00008870,0.00062172,-0.00239283,0.00021335,0.0014711 9,-0.00483062,0.00334717,0.00430977,0.38714403,0.00976039,0.00068100,- 0.00400826,0.00792230,0.00061564,-0.00441853,-0.04335114,-0.00452178,0 .08951838,-0.01802243,-0.07513894,-0.04104463,-0.01676962,0.07580383,- 0.04857701,-0.04290175,-0.01293171,0.09040282,0.00178121,0.00162266,-0 .00171908,0.00122299,-0.00042441,0.00087990,-0.00072742,0.00006724,-0. 00030393,-0.00036126,0.00011245,-0.00029092,0.00092034,0.00047213,0.00 077043,0.00269817,0.00060047,-0.00200305,0.00319876,-0.00060297,-0.001 94369,0.00748668,-0.00558373,-0.00641922,0.01228914,0.71166188,0.00941 472,0.00011483,-0.00155165,0.00432720,0.00075217,-0.00221511,-0.018396 65,0.00509799,0.04217910,-0.00577115,-0.04002242,-0.02696044,-0.005863 61,0.04936532,-0.04358468,-0.02471961,-0.00128907,0.04828096,0.0015802 6,0.00093532,-0.00139198,0.00062682,-0.00029530,0.00044083,-0.00024195 ,-0.00006757,-0.00016756,-0.00135490,-0.00004333,-0.00000202,0.0004717 9,0.00021796,0.00051395,0.00141563,0.00012475,-0.00073163,0.00178127,- 0.00019610,-0.00125099,0.00309996,-0.00347714,-0.00247479,0.27900644,- 0.17188836,0.38821845,-0.00078399,-0.00059824,0.00102586,0.00098928,-0 .00001648,-0.00058494,-0.00401107,0.00001544,0.00967107,-0.00209046,-0 .00864823,-0.00428679,-0.00253837,0.00848764,-0.00533246,-0.00689269,- 0.00032939,0.01838621,0.00019370,0.00022764,-0.00023892,0.00012756,0.0 0000222,0.00009834,-0.00009122,0.00001078,-0.00003940,-0.00211242,0.00 004156,-0.00042307,0.00011410,0.00001972,0.00003116,0.00025828,0.00011 377,-0.00030821,0.00037130,-0.00003712,-0.00024878,-0.00004134,0.00005 823,0.00034000,-0.06525345,0.05086442,-0.08586804,0.08862060,-0.000498 67,-0.00008692,0.00023564,-0.00028814,-0.00005047,0.00018380,0.0013721 4,-0.00053546,-0.00285349,0.00058563,0.00235842,0.00111504,0.00062400, -0.00229804,0.00139226,0.00041602,0.00128863,-0.00203788,-0.00017345,- 0.00010045,0.00014278,-0.00003799,-0.00000766,-0.00005243,0.00001034,- 0.00000420,0.00001064,-0.00043213,0.00017310,0.00006882,0.00001940,0.0 0005112,0.00000281,-0.00006660,-0.00007617,0.00013265,-0.00007545,0.00 003649,0.00006060,0.00038284,-0.00005540,-0.00063642,0.06349006,-0.133 53568,0.12244242,-0.07208822,0.15782933,-0.00016706,0.00040298,0.00022 905,-0.00077642,-0.00002807,0.00038243,0.00331753,-0.00012791,-0.00767 029,0.00159260,0.00771233,0.00405423,0.00216146,-0.00816810,0.00486783 ,0.01224116,0.00027580,-0.02272403,-0.00012585,-0.00007862,0.00013533, -0.00009928,0.00004497,-0.00006914,0.00007067,-0.00003412,0.00009269,0 .00073424,0.00005013,0.00016159,-0.00020597,-0.00014337,-0.00016005,-0 .00032271,-0.00003948,0.00011319,-0.00041545,0.00000705,0.00015751,0.0 0015249,-0.00049372,-0.00049683,-0.09492084,0.13604567,-0.17321625,0.0 9546184,-0.13694967,0.20110225,-0.00525104,0.00066318,0.00243722,-0.02 443621,-0.00200113,0.00741221,0.02937153,0.00315748,-0.07258398,0.0101 8395,0.05352637,0.04085147,0.00922250,-0.04520120,0.02661964,0.0161148 8,0.00597392,-0.03976583,-0.00483776,-0.00335337,0.00431426,-0.0019740 4,0.00158187,-0.00164638,-0.00078446,-0.00025745,0.00030204,0.00028943 ,0.00004261,0.00019279,-0.00043147,-0.00015059,-0.00021354,-0.00239279 ,-0.00021413,0.00147140,-0.00210900,0.00008890,0.00062273,-0.00093046, 0.00097078,0.00100250,-0.08289305,0.04890841,0.01787759,0.00918390,0.0 1037022,-0.00415468,0.38704638,-0.00792424,0.00061461,0.00441901,-0.00 975697,0.00068012,0.00400724,0.04294269,-0.01290332,-0.09042949,0.0167 7337,0.07579267,0.04861999,0.01801909,-0.07516073,0.04101668,0.0433227 4,-0.00448841,-0.08951063,-0.00749636,-0.00558976,0.00642331,-0.000919 79,0.00047237,-0.00077010,0.00036254,0.00011278,0.00029078,0.00072740, 0.00006731,0.00030397,-0.00122332,-0.00042392,-0.00088020,-0.00319889, -0.00060368,0.00194341,-0.00269890,0.00059969,0.00200358,-0.00177811,0 .00162185,0.00171783,-0.04881864,-0.37474468,0.05866539,0.01327163,-0. 02876303,-0.00530744,-0.01239128,0.71165254,0.00432698,-0.00075172,-0. 00221540,0.00940817,-0.00011554,-0.00154894,-0.02474335,0.00126645,0.0 4828087,-0.00585922,-0.04933520,-0.04360555,-0.00576672,0.04002062,-0. 02693599,-0.01838122,-0.00510958,0.04216404,0.00310249,0.00347877,-0.0 0247407,0.00047101,-0.00021782,0.00051324,-0.00135409,0.00004337,-0.00 000210,-0.00024187,0.00006756,-0.00016746,0.00062689,0.00029509,0.0004 4100,0.00178050,0.00019654,-0.00125037,0.00141511,-0.00012447,-0.00073 157,0.00157832,-0.00093443,-0.00139112,0.01786410,-0.05868763,-0.09445 745,-0.00522414,0.02163906,0.00586907,0.27898944,0.17194338,0.38823930 ,0.00098963,0.00001667,-0.00058485,-0.00078162,0.00059789,0.00102353,- 0.00690375,0.00032534,0.01839987,-0.00253953,-0.00848837,-0.00533786,- 0.00209052,0.00865244,-0.00428504,-0.00400963,-0.00001809,0.00967258,- 0.00004138,-0.00005914,0.00034113,0.00011409,-0.00001975,0.00003123,-0 .00210947,-0.00004044,-0.00042327,-0.00009123,-0.00001078,-0.00003939, 0.00012761,-0.00000227,0.00009838,0.00037140,0.00003724,-0.00024886,0. 00025853,-0.00011366,-0.00030829,0.00019327,-0.00022758,-0.00023875,0. 00918446,-0.01326827,-0.00522221,-0.00112017,0.00030740,0.00127007,-0. 06521696,-0.05083891,-0.08583994,0.08858435,0.00028845,-0.00005053,-0. 00018386,0.00049846,-0.00008724,-0.00023581,-0.00041809,0.00128964,0.0 0204039,-0.00062442,-0.00229983,-0.00139449,-0.00058594,0.00236121,-0. 00111539,-0.00137244,-0.00053632,0.00285564,-0.00038369,-0.00005598,0. 00063759,-0.00001937,0.00005111,-0.00000274,0.00043236,0.00017265,-0.0 0006854,-0.00001025,-0.00000433,-0.00001068,0.00003801,-0.00000765,0.0 0005242,0.00007548,0.00003656,-0.00006062,0.00006673,-0.00007612,-0.00 013273,0.00017334,-0.00010045,-0.00014277,-0.01036235,-0.02876268,-0.0 2164084,-0.00030760,0.00014455,0.00039132,-0.06346642,-0.13355134,-0.1 2245150,0.07206386,0.15784584,-0.00077679,0.00002804,0.00038256,-0.000 16910,-0.00040296,0.00023030,0.01225746,-0.00027168,-0.02273916,0.0021 6228,0.00816846,0.00487328,0.00159291,-0.00771633,0.00405253,0.0033165 4,0.00013033,-0.00767230,0.00015336,0.00049490,-0.00049789,-0.00020595 ,0.00014350,-0.00016009,0.00073297,-0.00005032,0.00016139,0.00007068,0 .00003410,0.00009269,-0.00009934,-0.00004495,-0.00006919,-0.00041546,- 0.00000713,0.00015753,-0.00032287,0.00003948,0.00011333,-0.00012559,0. 00007859,0.00013519,-0.00415362,0.00531068,0.00587124,0.00127023,-0.00 039121,-0.00057924,-0.09489578,-0.13606047,-0.17321051,0.09542075,0.13 696069,0.20111087,-0.00051471,0.00021618,0.00040329,0.00043880,0.00053 352,-0.00085412,-0.01703328,-0.00292045,0.01074355,-0.00102723,-0.0021 8209,0.00072810,0.00008946,0.00056638,-0.00109787,0.00128529,0.0002281 3,-0.00434274,0.00072452,-0.00088715,-0.00042481,0.00006910,-0.0004055 7,0.00043937,-0.00034050,-0.00008887,-0.00003583,-0.00003808,0.0000169 3,-0.00004006,-0.00015657,-0.00003594,-0.00009716,0.00047704,-0.000365 12,0.00038351,0.00067498,0.00037901,0.00073605,-0.00019921,0.00045008, 0.00026951,-0.02099236,0.04284839,-0.01421368,0.00067605,-0.00118193,- 0.00334455,-0.18130882,0.04613029,-0.08954638,-0.01218915,-0.00028727, -0.01212203,0.56815771,0.00024688,-0.00003325,0.00012299,-0.00023321,- 0.00089948,0.00005633,0.00143843,0.00239909,0.00397631,-0.00207352,-0. 00501469,-0.00208056,-0.00136764,0.00311997,-0.00226577,-0.00007591,-0 .00181067,0.00279451,-0.00195603,0.00096979,0.00030172,-0.00000154,0.0 0020506,-0.00009016,0.00001662,0.00011337,0.00006567,-0.00003020,-0.00 007007,0.00002847,-0.00000949,-0.00020820,-0.00010623,-0.00047890,0.00 105392,-0.00033188,0.00082004,-0.00011696,-0.00049080,0.00031840,-0.00 023527,-0.00003769,0.04366095,-0.05772468,0.02737854,-0.00206644,-0.00 386541,-0.00140094,0.05266730,-0.06841851,0.03069233,-0.00842838,0.007 69868,-0.00764476,-0.33773138,1.18821021,-0.00147678,0.00032312,0.0009 0862,0.00072152,0.00067420,-0.00057323,0.00303426,-0.00266942,-0.00328 933,0.00127445,0.00770565,0.00606890,0.00292433,-0.01009820,0.00463913 ,0.00683863,-0.00007177,-0.01477618,0.00065753,-0.00058361,-0.00011393 ,0.00016255,-0.00039391,0.00023972,0.00007450,0.00001427,-0.00012181,0 .00011176,0.00001740,0.00002255,-0.00028766,-0.00007961,-0.00024900,0. 00038349,-0.00015895,0.00012566,0.00033866,0.00023284,0.00063257,-0.00 047444,0.00042438,0.00042603,-0.02579782,0.04317267,0.00492676,-0.0028 8604,0.00014474,0.00043896,-0.07869196,0.00901641,-0.12915286,-0.02028 015,0.00424138,-0.01330699,0.25955707,-0.20669540,0.34205476,0.0004393 9,-0.00053362,-0.00085504,-0.00051534,-0.00021658,0.00040387,0.0012871 4,-0.00022686,-0.00434533,0.00008982,-0.00056755,-0.00109894,-0.001028 05,0.00218581,0.00072773,-0.01702881,0.00291781,0.01075275,-0.00019964 ,-0.00045022,0.00026962,-0.00015677,0.00003603,-0.00009724,-0.00003781 ,-0.00001677,-0.00004001,-0.00034061,0.00008896,-0.00003571,0.00006923 ,0.00040558,0.00043970,0.00067546,-0.00037956,0.00073622,0.00047757,0. 00036497,0.00038348,0.00072424,0.00088814,-0.00042422,-0.18131192,-0.0 4614942,-0.08955057,-0.01219377,0.00028249,-0.01212419,-0.02098160,-0. 04284639,-0.01420413,0.00067627,0.00118328,-0.00334556,0.04007321,0.02 641579,0.02984718,0.56810952,0.00023342,-0.00089999,-0.00005676,-0.000 24697,-0.00003320,-0.00012285,0.00007853,-0.00181084,-0.00279890,0.001 36859,0.00312185,0.00226866,0.00207394,-0.00501768,0.00207862,-0.00144 409,0.00240200,-0.00397204,-0.00031868,-0.00023537,0.00003792,0.000009 48,-0.00020824,0.00010611,0.00003021,-0.00007008,-0.00002854,-0.000016 57,0.00011366,-0.00006565,0.00000167,0.00020518,0.00009039,-0.00082016 ,-0.00011729,0.00049076,0.00047778,0.00105349,0.00033222,0.00195756,0. 00097046,-0.00030249,-0.05268710,-0.06843641,-0.03070652,0.00842550,0. 00770003,0.00764281,-0.04366047,-0.05773454,-0.02738163,0.00206726,-0. 00386474,0.00139974,-0.02638817,-0.15690648,-0.02035274,0.33769069,1.1 8826656,0.00071971,-0.00067384,-0.00057229,-0.00147756,-0.00032343,0.0 0090916,0.00684643,0.00007653,-0.01478645,0.00292670,0.01010158,0.0046 4641,0.00127584,-0.00771213,0.00606797,0.00303420,0.00266957,-0.003297 15,-0.00047535,-0.00042472,0.00042650,-0.00028783,0.00007979,-0.000249 08,0.00011197,-0.00001735,0.00002268,0.00007469,-0.00001419,-0.0001217 1,0.00016230,0.00039374,0.00023968,0.00033854,-0.00023348,0.00063295,0 .00038335,0.00015905,0.00012586,0.00065834,0.00058392,-0.00011362,-0.0 7869239,-0.00901547,-0.12913460,-0.02027955,-0.00424453,-0.01330556,-0 .02580152,-0.04318912,0.00492944,-0.00288443,-0.00014545,0.00043723,0. 02984789,0.02036701,0.01471338,0.25950468,0.20665650,0.34200458,-0.000 16899,0.00007037,0.00014758,0.00006430,0.00000859,-0.00004750,-0.00011 409,0.00001205,0.00109752,-0.00033093,-0.00057621,-0.00013492,-0.00064 268,-0.00000094,0.00007223,0.00032023,-0.00091591,-0.00065863,-0.00001 206,0.00017156,-0.00001101,0.00003674,0.00003610,-0.00000123,0.0000457 0,0.00003402,0.00003119,0.00008858,-0.00004210,0.00005319,-0.00000503, -0.00009452,-0.00005952,-0.00007736,0.00009459,-0.00024037,-0.00014486 ,-0.00012404,-0.00028818,0.00049742,-0.00019355,-0.00003944,-0.0173971 4,-0.03701416,-0.02064573,-0.00057396,-0.00091992,0.00012447,-0.002872 85,0.00063196,-0.00389653,0.00002628,-0.00085865,0.00085547,-0.0017731 5,0.00180068,-0.00336151,-0.21481569,-0.33734508,-0.09969013,0.2187470 2,-0.00026539,0.00059135,0.00012903,0.00027447,0.00005067,-0.00003593, -0.00062218,0.00049222,0.00274289,-0.00104330,-0.00233708,-0.00136291, -0.00180822,0.00303256,-0.00112259,0.00124549,-0.00158137,0.00141118,0 .00012149,0.00021111,-0.00002448,0.00003728,0.00011084,-0.00002596,0.0 0001636,0.00005617,0.00003112,0.00006693,-0.00009193,0.00005683,-0.000 02051,-0.00018825,-0.00010687,0.00029643,0.00011318,-0.00035151,-0.000 27444,-0.00062629,-0.00031698,-0.00101651,-0.00089679,0.00013752,-0.02 535870,-0.02704552,-0.01552305,-0.00006052,-0.00147451,-0.00018558,-0. 00179429,0.00462274,-0.00402979,-0.00054891,-0.00011216,0.00044345,0.0 1857576,0.01527568,0.01341844,-0.35770914,-0.77847746,-0.22439379,0.37 353147,0.92916883,-0.00009248,0.00019464,0.00007213,0.00028023,0.00004 440,-0.00010975,-0.00093798,-0.00001074,0.00270184,-0.00052077,-0.0019 7969,-0.00100132,-0.00015817,0.00216489,-0.00143169,-0.00024125,-0.000 61066,0.00150771,0.00002128,0.00012260,-0.00001548,0.00004922,0.000021 17,0.00002785,0.00000692,0.00003063,0.00000662,0.00002682,-0.00000751, 0.00004113,-0.00001595,-0.00008691,-0.00002162,-0.00003931,0.00006664, -0.00021095,-0.00040912,-0.00037105,-0.00010962,-0.00027956,-0.0002689 0,-0.00018333,-0.02084386,-0.02694262,0.00247588,0.00037222,0.00028613 ,0.00055469,-0.00120827,0.00303432,-0.00295120,0.00036308,-0.00037715, 0.00017198,-0.00364430,0.00055892,0.00172393,-0.09983709,-0.21055095,- 0.11679789,0.12142780,0.23148254,0.09973198,0.00006418,-0.00000854,-0. 00004739,-0.00016880,-0.00007043,0.00014742,0.00032096,0.00091571,-0.0 0065781,-0.00064349,0.00000090,0.00007233,-0.00033086,0.00057610,-0.00 013453,-0.00011327,-0.00001245,0.00109646,0.00049709,0.00019367,-0.000 03907,-0.00000499,0.00009452,-0.00005947,0.00008856,0.00004205,0.00005 320,0.00004572,-0.00003406,0.00003119,0.00003670,-0.00003613,-0.000001 26,-0.00014470,0.00012405,-0.00028837,-0.00007736,-0.00009443,-0.00024 036,-0.00001217,-0.00017158,-0.00001101,-0.00287384,-0.00063136,-0.003 89602,0.00002612,0.00085870,0.00085536,-0.01740039,0.03701019,-0.02065 116,-0.00057442,0.00092042,0.00012433,-0.21487285,0.33739286,-0.099743 30,-0.00177073,-0.00180266,-0.00336025,0.00080104,-0.00100085,0.000876 55,0.21880596,-0.00027420,0.00005065,0.00003575,0.00026525,0.00059112, -0.00012875,-0.00124491,-0.00157991,-0.00141262,0.00180842,0.00303045, 0.00112321,0.00104240,-0.00233521,0.00136048,0.00061991,0.00049294,-0. 00273908,0.00101586,-0.00089613,-0.00013734,0.00002044,-0.00018820,0.0 0010674,-0.00006696,-0.00009175,-0.00005685,-0.00001638,0.00005619,-0. 00003109,-0.00003723,0.00011083,0.00002603,0.00027493,-0.00062664,0.00 031680,-0.00029634,0.00011292,0.00035146,-0.00012130,0.00021104,0.0000 2438,0.00179750,0.00462072,0.00402923,0.00054878,-0.00011209,-0.000442 92,0.02535358,-0.02703333,0.01552277,0.00006092,-0.00147480,0.00018555 ,0.35775942,-0.77840740,0.22445757,-0.01858059,0.01527369,-0.01342108, 0.00100210,-0.00906641,0.00102631,-0.37359042,0.92909640,0.00028000,-0 .00004435,-0.00010962,-0.00009281,-0.00019455,0.00007226,-0.00024201,0 .00061035,0.00150692,-0.00015761,-0.00216326,-0.00143214,-0.00052018,0 .00197863,-0.00099959,-0.00093609,0.00000970,0.00269931,-0.00027882,0. 00026870,-0.00018328,-0.00001597,0.00008691,-0.00002161,0.00002685,0.0 0000746,0.00004116,0.00000694,-0.00003064,0.00000663,0.00004917,-0.000 02122,0.00002780,-0.00040961,0.00037124,-0.00010948,-0.00003938,-0.000 06646,-0.00021095,0.00002109,-0.00012260,-0.00001539,-0.00121070,-0.00 303168,-0.00295163,0.00036323,0.00037751,0.00017182,-0.02084900,0.0269 4154,0.00247351,0.00037231,-0.00028591,0.00055475,-0.09988960,0.210610 28,-0.11683629,-0.00364248,-0.00056108,0.00172518,0.00087658,-0.001025 38,-0.00015750,0.12148444,-0.23155250,0.09977280,-0.00016512,-0.000004 42,0.00005251,-0.00016495,0.00000455,0.00005235,0.00087196,-0.00016442 ,-0.00159480,0.00008129,0.00110006,0.00109359,0.00008075,-0.00110059,0 .00109325,0.00087213,0.00016489,-0.00159565,-0.00003872,0.00010235,-0. 00005161,-0.00000296,0.00002690,0.00001526,0.00010745,0.00005767,0.000 04943,0.00010746,-0.00005771,0.00004943,-0.00000301,-0.00002697,0.0000 1521,-0.00017347,0.00012145,-0.00012875,-0.00017335,-0.00012141,-0.000 12882,-0.00003890,-0.00010237,-0.00005152,-0.04760619,0.02929818,-0.04 385692,-0.00285724,-0.00295711,-0.00132537,-0.04759349,-0.02930266,-0. 04385361,-0.00285731,0.00295647,-0.00132534,-0.16221739,-0.11032761,-0 .07292664,-0.16223826,0.11031760,-0.07293601,0.01829894,-0.00264427,0. 00480512,0.01829898,0.00266042,0.00480476,0.38741145,0.00064257,-0.000 08669,-0.00054085,-0.00064305,-0.00008701,0.00054115,0.00245726,0.0008 6979,-0.00502978,-0.00004362,0.00129372,-0.00022978,0.00004347,0.00129 452,0.00023057,-0.00245510,0.00086771,0.00502752,0.00022353,-0.0001726 2,0.00016911,-0.00014360,0.00019190,-0.00018127,0.00003290,0.00000375, 0.00005045,-0.00003283,0.00000371,-0.00005037,0.00014347,0.00019180,0. 00018125,0.00060088,-0.00035697,0.00008598,-0.00060022,-0.00035674,-0. 00008581,-0.00022394,-0.00017254,-0.00016885,0.03080916,-0.00680563,0. 01602469,0.00206501,0.00138376,0.00082671,-0.03081267,-0.00682223,-0.0 1602558,-0.00206458,0.00138389,-0.00082750,-0.09523214,-0.14533157,-0. 06274006,0.09521915,-0.14529148,0.06272149,0.00068951,-0.13182809,0.00 217215,-0.00067419,-0.13183557,-0.00216189,-0.00000099,0.56165890,-0.0 0011518,-0.00000084,0.00002199,-0.00011537,0.00000079,0.00002210,-0.00 128707,0.00033116,0.00143468,0.00053722,-0.00145961,-0.00132808,0.0005 3743,0.00145998,-0.00132766,-0.00128614,-0.00033145,0.00143507,0.00012 132,0.00013180,-0.00008960,-0.00000516,0.00004794,0.00003689,0.0000061 2,0.00002401,0.00006121,0.00000609,-0.00002403,0.00006124,-0.00000515, -0.00004795,0.00003691,-0.00047403,-0.00007104,-0.00008516,-0.00047437 ,0.00007111,-0.00008495,0.00012119,-0.00013179,-0.00008968,-0.04228755 ,0.01419433,-0.01281511,-0.00129992,-0.00106931,-0.00010890,-0.0422837 3,-0.01420018,-0.01281460,-0.00129998,0.00106912,-0.00010913,-0.073452 50,-0.07580397,-0.09849565,-0.07346199,0.07579153,-0.09849694,0.004387 38,-0.00134538,0.01397116,0.00438746,0.00135313,0.01397190,0.22774344, 0.00001066,0.19478513||0.00000768,-0.00000757,0.00000174,-0.00001358,- 0.00000177,0.00000945,-0.00000427,-0.00000196,-0.00002370,0.00000989,0 .00002159,0.00000745,0.00000632,-0.00001021,-0.00001534,-0.00001010,-0 .00000057,0.00001930,0.00000376,-0.00000065,-0.00000165,0.00000266,-0. 00000082,0.00000065,0.00000292,0.00000345,0.00000045,-0.00000179,0.000 00533,-0.00000446,-0.00000483,0.00000212,-0.00000337,-0.00000362,0.000 00071,0.00000073,-0.00000346,-0.00000093,-0.00000166,0.00000566,-0.000 00089,-0.00000085,-0.00000533,0.00001088,0.00000565,-0.00000371,-0.000 00865,0.00000042,0.00001530,-0.00001549,-0.00001167,-0.00001340,-0.000 00145,0.00000531,0.00000513,-0.00000684,0.00000649,0.00000632,0.000003 51,0.00000256,0.00000042,-0.00000150,-0.00000176,-0.00000471,0.0000118 2,-0.00000334,0.00000274,-0.00000011,0.00000759|||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 12:46:48 2015.