Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73976/Gau-345.inp -scrdir=/home/scan-user-1/run/73976/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 346. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3979441.cx1b/rwf ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=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; -------- Diene_MO -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.03641 0.66566 -1.12849 C -2.03678 -0.6628 -1.12976 C -0.83885 -1.50317 -0.87376 C 0.29853 -0.75821 -0.23168 C 0.29866 0.75877 -0.23021 C -0.83767 1.50492 -0.8722 C 1.62466 -1.46768 -0.35502 C 2.75317 -0.6658 0.19114 C 2.75329 0.66479 0.19301 C 1.62504 1.46831 -0.3513 C 0.04665 -0.00098 1.05207 Cl -1.61798 -0.00163 1.68782 H -2.9571 1.22362 -1.33251 H -2.95753 -1.21991 -1.33554 H -1.11016 -2.36579 -0.22514 H -0.51655 -1.95467 -1.83874 H -0.51445 1.95522 -1.83756 H -1.10818 2.36827 -0.22433 H 1.84156 -1.69927 -1.42144 H 1.56151 -2.45543 0.15057 H 3.60546 -1.23464 0.57583 H 3.60559 1.23249 0.5796 H 1.84224 1.70231 -1.41716 H 1.56158 2.45477 0.15664 H 0.74999 -0.00197 1.89399 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 -2.036415 0.665661 -1.128490 2 6 0 -2.036780 -0.662800 -1.129762 3 6 0 -0.838853 -1.503168 -0.873757 4 6 0 0.298533 -0.758214 -0.231679 5 6 0 0.298661 0.758768 -0.230213 6 6 0 -0.837674 1.504916 -0.872197 7 6 0 1.624659 -1.467682 -0.355025 8 6 0 2.753174 -0.665799 0.191143 9 6 0 2.753292 0.664787 0.193011 10 6 0 1.625045 1.468311 -0.351305 11 6 0 0.046652 -0.000983 1.052071 12 17 0 -1.617984 -0.001634 1.687824 13 1 0 -2.957102 1.223618 -1.332509 14 1 0 -2.957526 -1.219909 -1.335539 15 1 0 -1.110164 -2.365788 -0.225141 16 1 0 -0.516545 -1.954675 -1.838738 17 1 0 -0.514450 1.955225 -1.837558 18 1 0 -1.108177 2.368269 -0.224333 19 1 0 1.841559 -1.699274 -1.421441 20 1 0 1.561510 -2.455429 0.150574 21 1 0 3.605463 -1.234637 0.575834 22 1 0 3.605590 1.232489 0.579596 23 1 0 1.842240 1.702306 -1.417163 24 1 0 1.561583 2.454769 0.156641 25 1 0 0.749988 -0.001968 1.893989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328462 0.000000 3 C 2.490555 1.485526 0.000000 4 C 2.878137 2.503866 1.503619 0.000000 5 C 2.503627 2.878251 2.612363 1.516982 0.000000 6 C 1.485603 2.490620 3.008085 2.612085 1.503375 7 C 4.307303 3.828079 2.517784 1.509029 2.594403 8 C 5.143382 4.968748 3.838992 2.492505 2.869070 9 C 4.968667 5.143637 4.329149 2.868995 2.492622 10 C 3.828126 4.307736 3.895309 2.594485 1.509108 11 C 3.088435 3.088542 2.597979 1.511574 1.511616 12 Cl 2.924379 2.924264 3.069748 2.816016 2.816134 13 H 1.095721 2.108713 3.483216 3.967196 3.468593 14 H 2.108718 1.095668 2.186836 3.468947 3.967324 15 H 3.296007 2.139422 1.112846 2.137468 3.427487 16 H 3.111369 2.117239 1.113071 2.162987 3.258018 17 H 2.117104 3.110067 3.604807 3.256154 2.162456 18 H 2.139625 3.296890 3.934757 3.428379 2.137691 19 H 4.551639 4.025030 2.742812 2.163805 3.137120 20 H 4.931762 4.219061 2.778093 2.149830 3.474313 21 H 6.192467 5.922075 4.682454 3.437273 3.944403 22 H 5.922083 6.192767 5.417484 3.944323 3.437438 23 H 4.025161 4.552265 4.214097 3.137285 2.163735 24 H 4.218774 4.931763 4.742265 3.474096 2.149662 25 H 4.164751 4.164834 3.526817 2.300909 2.301011 6 7 8 9 10 6 C 0.000000 7 C 3.894469 0.000000 8 C 4.328612 1.488241 0.000000 9 C 3.838687 2.474182 1.330587 0.000000 10 C 2.517469 2.935995 2.474136 1.488245 0.000000 11 C 2.598571 2.573175 2.916922 2.916698 2.572860 12 Cl 3.071202 4.103324 4.667783 4.667616 4.103172 13 H 2.187006 5.402879 6.204729 5.937011 4.692409 14 H 3.483265 4.692464 5.937161 6.204996 5.403258 15 H 3.933864 2.881445 4.241302 4.928035 4.711433 16 H 3.606396 2.650155 4.058655 4.656331 4.302987 17 H 1.113182 4.299998 4.654327 4.057903 2.650183 18 H 1.112779 4.711687 4.928308 4.241105 2.880373 19 H 4.212694 1.112620 2.121211 3.004412 3.350472 20 H 4.741991 1.111424 2.150462 3.340343 3.956217 21 H 5.416956 2.200999 1.094514 2.116733 3.476719 22 H 4.682362 3.476856 2.116838 1.094599 2.201079 23 H 2.741876 3.350269 3.004059 2.121114 1.112646 24 H 2.777977 3.956185 3.340512 2.150704 1.111367 25 H 3.527485 2.823372 2.711662 2.711293 2.822904 11 12 13 14 15 11 C 0.000000 12 Cl 1.781909 0.000000 13 H 4.025967 3.523761 0.000000 14 H 4.026357 3.524101 2.443529 0.000000 15 H 2.926055 3.083268 4.185843 2.441059 0.000000 16 H 3.534244 4.179016 4.039075 2.598360 1.767793 17 H 3.534337 4.180359 2.599398 4.037588 4.650368 18 H 2.928514 3.087505 2.440656 4.186871 4.734058 19 H 3.496304 4.951560 5.619462 4.823731 3.253927 20 H 3.021886 4.300399 6.012718 4.914949 2.699452 21 H 3.796556 5.480988 7.263061 6.835670 4.915100 22 H 3.796146 5.480598 6.835580 7.263366 5.986112 23 H 3.496061 4.951516 4.823898 5.619942 5.165946 24 H 3.021179 4.299777 4.914449 6.012670 5.524650 25 H 1.097045 2.376930 5.065063 5.065460 3.679473 16 17 18 19 20 16 H 0.000000 17 H 3.909900 0.000000 18 H 4.652330 1.767940 0.000000 19 H 2.408323 4.367985 5.165163 0.000000 20 H 2.920005 5.264613 5.525925 1.766756 0.000000 21 H 4.831104 5.742244 5.986619 2.704876 2.418455 22 H 5.744419 4.831119 4.914866 3.963734 4.238285 23 H 4.372082 2.407215 3.251355 3.401583 4.452344 24 H 5.267195 2.921692 2.698192 4.452505 4.910202 25 H 4.398911 4.399301 3.682131 3.881294 3.117296 21 22 23 24 25 21 H 0.000000 22 H 2.467128 0.000000 23 H 3.963159 2.705029 0.000000 24 H 4.238500 2.418848 1.766870 0.000000 25 H 3.377979 3.377273 3.880888 3.116507 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.036415 0.665661 -1.128490 2 6 0 -2.036780 -0.662800 -1.129762 3 6 0 -0.838853 -1.503168 -0.873757 4 6 0 0.298533 -0.758214 -0.231679 5 6 0 0.298661 0.758768 -0.230213 6 6 0 -0.837673 1.504916 -0.872197 7 6 0 1.624659 -1.467682 -0.355025 8 6 0 2.753174 -0.665799 0.191143 9 6 0 2.753292 0.664787 0.193011 10 6 0 1.625045 1.468311 -0.351305 11 6 0 0.046652 -0.000983 1.052071 12 17 0 -1.617984 -0.001634 1.687824 13 1 0 -2.957102 1.223618 -1.332509 14 1 0 -2.957526 -1.219909 -1.335539 15 1 0 -1.110164 -2.365788 -0.225141 16 1 0 -0.516545 -1.954675 -1.838738 17 1 0 -0.514450 1.955225 -1.837558 18 1 0 -1.108177 2.368269 -0.224333 19 1 0 1.841558 -1.699274 -1.421440 20 1 0 1.561510 -2.455429 0.150574 21 1 0 3.605463 -1.234637 0.575834 22 1 0 3.605590 1.232489 0.579596 23 1 0 1.842240 1.702306 -1.417163 24 1 0 1.561583 2.454769 0.156641 25 1 0 0.749988 -0.001968 1.893989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3694416 0.7230845 0.7221816 Standard basis: 6-31G (6D, 7F) There are 138 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 138 basis functions, 340 primitive gaussians, 138 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 825.2340112298 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) (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) (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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=47628242. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -886.989921169 A.U. after 14 cycles Convg = 0.6376D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 138 NOA= 48 NOB= 48 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46805292. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.54D-15 1.28D-09 XBig12= 1.28D+02 5.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.54D-15 1.28D-09 XBig12= 1.80D+01 7.84D-01. 75 vectors produced by pass 2 Test12= 5.54D-15 1.28D-09 XBig12= 9.03D-02 5.48D-02. 75 vectors produced by pass 3 Test12= 5.54D-15 1.28D-09 XBig12= 1.52D-04 1.88D-03. 75 vectors produced by pass 4 Test12= 5.54D-15 1.28D-09 XBig12= 1.09D-07 4.65D-05. 38 vectors produced by pass 5 Test12= 5.54D-15 1.28D-09 XBig12= 6.71D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 5.54D-15 1.28D-09 XBig12= 3.48D-14 2.52D-08. Inverted reduced A of dimension 416 with in-core refinement. Isotropic polarizability for W= 0.000000 108.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) (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) (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 -- -101.49997 -10.23416 -10.20316 -10.20300 -10.18963 Alpha occ. eigenvalues -- -10.18960 -10.18486 -10.18485 -10.18337 -10.18254 Alpha occ. eigenvalues -- -10.17006 -10.16921 -9.43479 -7.19832 -7.18742 Alpha occ. eigenvalues -- -7.18681 -0.92527 -0.83192 -0.80849 -0.78164 Alpha occ. eigenvalues -- -0.77350 -0.72274 -0.67798 -0.64734 -0.59069 Alpha occ. eigenvalues -- -0.56829 -0.51307 -0.50996 -0.48389 -0.48155 Alpha occ. eigenvalues -- -0.47369 -0.44505 -0.44473 -0.42533 -0.40276 Alpha occ. eigenvalues -- -0.39486 -0.39000 -0.38275 -0.37677 -0.36334 Alpha occ. eigenvalues -- -0.35986 -0.33443 -0.30423 -0.29850 -0.27911 Alpha occ. eigenvalues -- -0.25832 -0.24456 -0.21794 Alpha virt. eigenvalues -- 0.01556 0.03919 0.04813 0.08324 0.10257 Alpha virt. eigenvalues -- 0.10864 0.12048 0.12176 0.13164 0.15741 Alpha virt. eigenvalues -- 0.16057 0.16463 0.17321 0.18779 0.18818 Alpha virt. eigenvalues -- 0.20455 0.20964 0.21688 0.23192 0.24289 Alpha virt. eigenvalues -- 0.26047 0.27660 0.28777 0.28869 0.31245 Alpha virt. eigenvalues -- 0.32751 0.42525 0.42769 0.45077 0.47195 Alpha virt. eigenvalues -- 0.49379 0.50553 0.51279 0.52592 0.54134 Alpha virt. eigenvalues -- 0.54501 0.55848 0.58111 0.59697 0.61214 Alpha virt. eigenvalues -- 0.62093 0.63029 0.64287 0.64889 0.66955 Alpha virt. eigenvalues -- 0.67276 0.69480 0.69889 0.70271 0.73024 Alpha virt. eigenvalues -- 0.73292 0.74875 0.75765 0.76883 0.80845 Alpha virt. eigenvalues -- 0.83095 0.83599 0.85408 0.85451 0.87653 Alpha virt. eigenvalues -- 0.88025 0.88498 0.93296 0.93488 0.93984 Alpha virt. eigenvalues -- 0.94483 0.94629 0.96908 0.97664 0.97890 Alpha virt. eigenvalues -- 0.99141 1.02108 1.04324 1.06161 1.07154 Alpha virt. eigenvalues -- 1.16157 1.17482 1.19514 1.21661 1.24687 Alpha virt. eigenvalues -- 1.28116 1.34592 1.36897 1.46639 1.51399 Alpha virt. eigenvalues -- 1.55735 1.55824 1.67110 1.69390 2.12600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931586 0.694141 -0.055490 -0.005656 -0.042790 0.341416 2 C 0.694141 4.931601 0.341394 -0.042725 -0.005606 -0.055490 3 C -0.055490 0.341394 5.142020 0.321852 -0.031375 -0.029713 4 C -0.005656 -0.042725 0.321852 5.499361 0.211742 -0.031336 5 C -0.042790 -0.005606 -0.031375 0.211742 5.499350 0.321876 6 C 0.341416 -0.055490 -0.029713 -0.031336 0.321876 5.141854 7 C 0.000578 0.004156 -0.026598 0.308469 -0.032150 0.002251 8 C -0.000007 -0.000227 0.004579 -0.043151 -0.014940 0.000651 9 C -0.000227 -0.000007 0.000650 -0.014923 -0.043140 0.004578 10 C 0.004170 0.000576 0.002256 -0.032152 0.308375 -0.026664 11 C -0.006762 -0.006835 -0.035128 -0.002431 -0.002287 -0.035162 12 Cl -0.024491 -0.024543 -0.005928 -0.060625 -0.060577 -0.005933 13 H 0.361227 -0.034121 0.006179 0.000071 0.005054 -0.049676 14 H -0.034101 0.361220 -0.049688 0.005054 0.000072 0.006174 15 H 0.002082 -0.037199 0.359773 -0.037599 0.006683 0.000316 16 H -0.002983 -0.040501 0.369104 -0.041537 -0.003878 0.001499 17 H -0.040561 -0.003030 0.001505 -0.003912 -0.041548 0.369183 18 H -0.037127 0.002116 0.000314 0.006687 -0.037600 0.359718 19 H -0.000019 0.000152 -0.007336 -0.036904 -0.007743 0.000280 20 H -0.000016 0.000031 -0.002108 -0.040596 0.007327 -0.000133 21 H 0.000000 0.000002 -0.000154 0.004757 -0.000083 0.000004 22 H 0.000002 0.000000 0.000004 -0.000083 0.004755 -0.000154 23 H 0.000154 -0.000020 0.000280 -0.007743 -0.036966 -0.007340 24 H 0.000030 -0.000015 -0.000134 0.007330 -0.040572 -0.002117 25 H -0.000227 -0.000227 0.001040 -0.027184 -0.027164 0.001038 7 8 9 10 11 12 1 C 0.000578 -0.000007 -0.000227 0.004170 -0.006762 -0.024491 2 C 0.004156 -0.000227 -0.000007 0.000576 -0.006835 -0.024543 3 C -0.026598 0.004579 0.000650 0.002256 -0.035128 -0.005928 4 C 0.308469 -0.043151 -0.014923 -0.032152 -0.002431 -0.060625 5 C -0.032150 -0.014940 -0.043140 0.308375 -0.002287 -0.060577 6 C 0.002251 0.000651 0.004578 -0.026664 -0.035162 -0.005933 7 C 5.128628 0.343681 -0.059034 -0.025086 -0.029382 0.002746 8 C 0.343681 4.962184 0.662395 -0.059027 -0.004434 0.000188 9 C -0.059034 0.662395 4.962099 0.343695 -0.004441 0.000189 10 C -0.025086 -0.059027 0.343695 5.128730 -0.029397 0.002746 11 C -0.029382 -0.004434 -0.004441 -0.029397 5.957573 0.227217 12 Cl 0.002746 0.000188 0.000189 0.002746 0.227217 16.935812 13 H 0.000003 0.000000 0.000003 -0.000151 0.000217 0.000382 14 H -0.000151 0.000003 0.000000 0.000003 0.000214 0.000382 15 H -0.003037 -0.000118 -0.000010 -0.000170 -0.013548 0.005935 16 H -0.004738 0.000344 -0.000025 0.000147 0.006733 0.000177 17 H 0.000148 -0.000024 0.000342 -0.004755 0.006739 0.000171 18 H -0.000169 -0.000010 -0.000117 -0.003049 -0.013497 0.005904 19 H 0.367770 -0.042639 -0.006649 0.002743 0.007471 -0.000129 20 H 0.363127 -0.033619 0.004334 0.000090 -0.009935 0.000272 21 H -0.046499 0.362656 -0.036121 0.005742 0.000314 0.000004 22 H 0.005742 -0.036122 0.362646 -0.046491 0.000312 0.000004 23 H 0.002743 -0.006654 -0.042657 0.367816 0.007474 -0.000129 24 H 0.000091 0.004332 -0.033575 0.363093 -0.009945 0.000273 25 H -0.005974 0.006925 0.006933 -0.005979 0.375914 -0.044324 13 14 15 16 17 18 1 C 0.361227 -0.034101 0.002082 -0.002983 -0.040561 -0.037127 2 C -0.034121 0.361220 -0.037199 -0.040501 -0.003030 0.002116 3 C 0.006179 -0.049688 0.359773 0.369104 0.001505 0.000314 4 C 0.000071 0.005054 -0.037599 -0.041537 -0.003912 0.006687 5 C 0.005054 0.000072 0.006683 -0.003878 -0.041548 -0.037600 6 C -0.049676 0.006174 0.000316 0.001499 0.369183 0.359718 7 C 0.000003 -0.000151 -0.003037 -0.004738 0.000148 -0.000169 8 C 0.000000 0.000003 -0.000118 0.000344 -0.000024 -0.000010 9 C 0.000003 0.000000 -0.000010 -0.000025 0.000342 -0.000117 10 C -0.000151 0.000003 -0.000170 0.000147 -0.004755 -0.003049 11 C 0.000217 0.000214 -0.013548 0.006733 0.006739 -0.013497 12 Cl 0.000382 0.000382 0.005935 0.000177 0.000171 0.005904 13 H 0.609556 -0.008139 -0.000135 -0.000147 0.000969 -0.003616 14 H -0.008139 0.609552 -0.003604 0.000960 -0.000146 -0.000135 15 H -0.000135 -0.003604 0.613564 -0.042573 -0.000047 0.000057 16 H -0.000147 0.000960 -0.042573 0.607093 0.000193 -0.000046 17 H 0.000969 -0.000146 -0.000047 0.000193 0.607113 -0.042584 18 H -0.003616 -0.000135 0.000057 -0.000046 -0.042584 0.613662 19 H 0.000000 -0.000005 -0.000431 0.006331 -0.000014 -0.000003 20 H 0.000000 0.000003 0.003804 -0.000932 -0.000003 0.000005 21 H 0.000000 0.000000 0.000003 -0.000001 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000003 23 H -0.000005 0.000000 -0.000003 -0.000014 0.006352 -0.000435 24 H 0.000003 0.000000 0.000005 -0.000003 -0.000931 0.003816 25 H 0.000006 0.000006 0.000390 -0.000052 -0.000052 0.000387 19 20 21 22 23 24 1 C -0.000019 -0.000016 0.000000 0.000002 0.000154 0.000030 2 C 0.000152 0.000031 0.000002 0.000000 -0.000020 -0.000015 3 C -0.007336 -0.002108 -0.000154 0.000004 0.000280 -0.000134 4 C -0.036904 -0.040596 0.004757 -0.000083 -0.007743 0.007330 5 C -0.007743 0.007327 -0.000083 0.004755 -0.036966 -0.040572 6 C 0.000280 -0.000133 0.000004 -0.000154 -0.007340 -0.002117 7 C 0.367770 0.363127 -0.046499 0.005742 0.002743 0.000091 8 C -0.042639 -0.033619 0.362656 -0.036122 -0.006654 0.004332 9 C -0.006649 0.004334 -0.036121 0.362646 -0.042657 -0.033575 10 C 0.002743 0.000090 0.005742 -0.046491 0.367816 0.363093 11 C 0.007471 -0.009935 0.000314 0.000312 0.007474 -0.009945 12 Cl -0.000129 0.000272 0.000004 0.000004 -0.000129 0.000273 13 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000003 14 H -0.000005 0.000003 0.000000 0.000000 0.000000 0.000000 15 H -0.000431 0.003804 0.000003 0.000000 -0.000003 0.000005 16 H 0.006331 -0.000932 -0.000001 0.000000 -0.000014 -0.000003 17 H -0.000014 -0.000003 0.000000 -0.000001 0.006352 -0.000931 18 H -0.000003 0.000005 0.000000 0.000003 -0.000435 0.003816 19 H 0.609165 -0.042993 0.002494 -0.000156 0.000680 -0.000078 20 H -0.042993 0.620146 -0.005443 -0.000141 -0.000079 0.000027 21 H 0.002494 -0.005443 0.599566 -0.007133 -0.000156 -0.000141 22 H -0.000156 -0.000141 -0.007133 0.599567 0.002490 -0.005435 23 H 0.000680 -0.000079 -0.000156 0.002490 0.609199 -0.042978 24 H -0.000078 0.000027 -0.000141 -0.005435 -0.042978 0.620084 25 H 0.000183 0.000801 -0.000140 -0.000140 0.000183 0.000801 25 1 C -0.000227 2 C -0.000227 3 C 0.001040 4 C -0.027184 5 C -0.027164 6 C 0.001038 7 C -0.005974 8 C 0.006925 9 C 0.006933 10 C -0.005979 11 C 0.375914 12 Cl -0.044324 13 H 0.000006 14 H 0.000006 15 H 0.000390 16 H -0.000052 17 H -0.000052 18 H 0.000387 19 H 0.000183 20 H 0.000801 21 H -0.000140 22 H -0.000140 23 H 0.000183 24 H 0.000801 25 H 0.522227 Mulliken atomic charges: 1 1 C -0.084929 2 C -0.084845 3 C -0.307297 4 C 0.063237 5 C 0.063183 6 C -0.307118 7 C -0.297315 8 C -0.106963 9 C -0.106937 10 C -0.297262 11 C -0.386994 12 Cl 0.044277 13 H 0.112320 14 H 0.112327 15 H 0.145862 16 H 0.144847 17 H 0.144892 18 H 0.145719 19 H 0.147829 20 H 0.136029 21 H 0.120329 22 H 0.120331 23 H 0.147806 24 H 0.136041 25 H 0.194628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027392 2 C 0.027481 3 C -0.016588 4 C 0.063237 5 C 0.063183 6 C -0.016507 7 C -0.013456 8 C 0.013366 9 C 0.013395 10 C -0.013414 11 C -0.192366 12 Cl 0.044277 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.011419 2 C 0.011359 3 C 0.110884 4 C -0.019278 5 C -0.019289 6 C 0.111078 7 C 0.119314 8 C -0.000471 9 C -0.000407 10 C 0.119299 11 C 0.253308 12 Cl -0.323241 13 H -0.010326 14 H -0.010334 15 H -0.043648 16 H -0.034689 17 H -0.034798 18 H -0.043695 19 H -0.047431 20 H -0.047001 21 H -0.006300 22 H -0.006316 23 H -0.047445 24 H -0.046958 25 H 0.004967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001093 2 C 0.001025 3 C 0.032546 4 C -0.019278 5 C -0.019289 6 C 0.032584 7 C 0.024883 8 C -0.006771 9 C -0.006723 10 C 0.024896 11 C 0.258275 12 Cl -0.323241 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1957.3046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9039 Y= 0.0008 Z= -1.4702 Tot= 2.4054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8057 YY= -74.1240 ZZ= -81.8528 XY= -0.0029 XZ= 3.7817 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5449 YY= 4.1368 ZZ= -3.5919 XY= -0.0029 XZ= 3.7817 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7126 YYY= 0.0012 ZZZ= 3.9624 XYY= -0.4447 XXY= -0.0067 XXZ= 1.0206 XZZ= 4.9710 YZZ= -0.0076 YYZ= -1.1274 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.3065 YYYY= -619.9752 ZZZZ= -571.2669 XXXY= -0.0284 XXXZ= 16.6883 YYYX= -0.0210 YYYZ= 0.0098 ZZZX= -12.3299 ZZZY= 0.0198 XXYY= -328.8419 XXZZ= -347.8739 YYZZ= -194.6378 XXYZ= 0.0430 YYXZ= 2.5245 ZZXY= 0.0290 N-N= 8.252340112298D+02 E-N=-3.734308292675D+03 KE= 8.842888967832D+02 Exact polarizability: 117.280 0.003 121.551 0.853 0.036 85.955 Approx polarizability: 148.912 0.017 200.673 -3.930 0.079 124.673 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 --- -70.0250 -68.2464 -65.2573 -0.0016 0.0031 0.0032 Low frequencies --- 121.7466 158.5467 166.1087 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 -- 121.5314 155.9629 165.9254 Red. masses -- 2.8576 5.6547 2.0740 Frc consts -- 0.0249 0.0810 0.0336 IR Inten -- 0.2173 0.0833 0.1317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.08 -0.03 -0.13 0.08 0.03 0.00 -0.09 2 6 -0.05 0.00 0.08 0.03 -0.13 -0.08 0.03 0.00 -0.09 3 6 0.00 0.01 -0.10 0.07 -0.08 -0.15 -0.05 -0.03 0.13 4 6 0.00 0.00 -0.09 0.00 -0.07 -0.06 -0.01 0.00 0.02 5 6 0.00 0.00 -0.09 0.00 -0.07 0.05 -0.01 0.00 0.02 6 6 0.00 -0.01 -0.10 -0.07 -0.08 0.15 -0.04 0.03 0.12 7 6 0.02 0.03 -0.08 0.04 0.01 -0.15 0.00 0.05 -0.10 8 6 -0.07 0.00 0.18 0.02 -0.01 -0.08 -0.03 0.00 0.05 9 6 -0.07 0.00 0.18 -0.03 -0.01 0.08 -0.03 0.00 0.05 10 6 0.02 -0.03 -0.08 -0.04 0.00 0.14 0.01 -0.05 -0.11 11 6 0.01 0.00 -0.08 0.00 -0.14 0.00 0.05 0.00 0.03 12 17 0.07 0.00 0.03 0.00 0.26 0.00 0.03 0.00 -0.01 13 1 -0.08 0.00 0.23 -0.05 -0.15 0.14 0.06 -0.01 -0.27 14 1 -0.08 0.00 0.23 0.06 -0.15 -0.15 0.06 0.01 -0.27 15 1 0.08 -0.06 -0.16 0.11 -0.16 -0.23 -0.13 0.10 0.26 16 1 -0.04 0.12 -0.16 0.11 0.02 -0.18 -0.05 -0.22 0.21 17 1 -0.04 -0.12 -0.16 -0.12 0.03 0.19 -0.05 0.22 0.21 18 1 0.08 0.06 -0.17 -0.12 -0.16 0.24 -0.13 -0.10 0.26 19 1 0.13 0.19 -0.09 0.02 0.14 -0.18 0.01 0.23 -0.14 20 1 -0.01 -0.03 -0.21 0.10 -0.05 -0.26 0.03 -0.03 -0.26 21 1 -0.16 -0.01 0.37 0.04 -0.02 -0.13 -0.10 -0.02 0.17 22 1 -0.16 0.01 0.37 -0.05 -0.02 0.15 -0.10 0.02 0.17 23 1 0.13 -0.19 -0.09 -0.02 0.13 0.17 0.01 -0.23 -0.15 24 1 -0.01 0.03 -0.21 -0.10 -0.05 0.25 0.03 0.03 -0.27 25 1 0.05 0.00 -0.11 0.00 -0.21 0.00 0.04 0.00 0.04 4 5 6 A A A Frequencies -- 180.5026 244.4044 288.5267 Red. masses -- 2.7790 5.1937 3.8280 Frc consts -- 0.0533 0.1828 0.1878 IR Inten -- 0.0042 0.7236 1.9594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.09 -0.01 0.00 0.23 0.06 0.00 -0.06 2 6 0.03 0.02 -0.09 -0.01 0.00 0.23 0.06 0.00 -0.07 3 6 0.05 0.03 -0.15 0.03 0.01 0.09 0.08 0.02 -0.09 4 6 -0.01 -0.02 -0.01 0.05 0.01 0.05 -0.02 0.01 0.08 5 6 0.01 -0.02 0.01 0.05 -0.01 0.05 -0.02 -0.01 0.08 6 6 -0.05 0.03 0.15 0.03 -0.01 0.08 0.08 -0.02 -0.09 7 6 0.00 -0.04 0.17 0.07 0.06 -0.10 0.02 0.08 -0.11 8 6 -0.02 0.02 0.11 0.08 0.00 -0.02 0.04 0.00 -0.05 9 6 0.02 0.02 -0.11 0.08 0.00 -0.02 0.04 0.00 -0.05 10 6 0.00 -0.04 -0.17 0.07 -0.06 -0.10 0.02 -0.08 -0.11 11 6 0.00 -0.04 0.00 -0.01 0.00 0.06 -0.08 0.00 0.10 12 17 0.00 0.00 0.00 -0.15 0.00 -0.20 -0.12 0.00 0.17 13 1 -0.05 0.01 0.16 -0.05 0.00 0.39 0.07 0.00 -0.07 14 1 0.05 0.01 -0.16 -0.05 0.00 0.39 0.07 0.00 -0.07 15 1 0.04 -0.06 -0.28 0.10 -0.03 0.06 0.08 -0.08 -0.23 16 1 0.12 0.16 -0.19 -0.02 0.07 0.04 0.18 0.18 -0.13 17 1 -0.12 0.15 0.19 -0.02 -0.07 0.04 0.18 -0.18 -0.12 18 1 -0.04 -0.06 0.27 0.10 0.03 0.06 0.08 0.08 -0.23 19 1 0.07 -0.20 0.22 0.02 0.25 -0.15 -0.07 0.32 -0.18 20 1 -0.05 0.03 0.31 0.12 -0.02 -0.27 0.09 -0.03 -0.32 21 1 -0.02 0.06 0.19 0.04 -0.02 0.03 0.01 -0.03 -0.03 22 1 0.03 0.06 -0.19 0.04 0.02 0.03 0.01 0.03 -0.03 23 1 -0.07 -0.20 -0.22 0.02 -0.25 -0.16 -0.07 -0.32 -0.18 24 1 0.05 0.03 -0.31 0.12 0.02 -0.27 0.09 0.03 -0.32 25 1 0.00 -0.10 0.00 -0.12 0.00 0.16 -0.09 0.00 0.11 7 8 9 A A A Frequencies -- 313.2011 407.9334 417.1273 Red. masses -- 3.7729 2.2647 2.7825 Frc consts -- 0.2181 0.2220 0.2852 IR Inten -- 0.0981 0.1287 0.0855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 -0.04 0.00 0.21 0.05 -0.05 -0.07 2 6 0.06 -0.12 -0.03 0.04 0.00 -0.21 -0.05 -0.05 0.07 3 6 0.14 0.05 -0.01 -0.04 -0.04 0.04 -0.03 -0.03 -0.02 4 6 0.01 0.17 0.02 -0.02 0.00 0.01 -0.05 0.02 -0.04 5 6 -0.01 0.17 -0.02 0.02 0.00 0.00 0.04 0.02 0.04 6 6 -0.14 0.05 0.01 0.04 -0.04 -0.04 0.03 -0.03 0.02 7 6 -0.10 0.01 -0.02 -0.02 0.03 -0.02 -0.06 0.07 -0.04 8 6 -0.03 -0.16 -0.01 -0.03 0.01 0.04 -0.12 0.01 0.19 9 6 0.03 -0.16 0.01 0.03 0.01 -0.04 0.12 0.01 -0.19 10 6 0.10 0.01 0.02 0.02 0.03 0.02 0.05 0.07 0.04 11 6 0.00 0.20 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 12 17 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.12 -0.21 0.05 -0.06 0.01 0.36 0.08 -0.02 -0.13 14 1 0.12 -0.21 -0.05 0.06 0.01 -0.36 -0.08 -0.02 0.12 15 1 0.25 -0.01 -0.04 -0.21 0.16 0.23 0.07 -0.06 -0.03 16 1 0.25 0.12 -0.01 0.03 -0.33 0.20 -0.06 0.03 -0.06 17 1 -0.24 0.12 0.01 -0.02 -0.34 -0.20 0.07 0.02 0.05 18 1 -0.25 -0.01 0.04 0.21 0.16 -0.24 -0.07 -0.06 0.02 19 1 -0.14 0.02 -0.03 0.00 0.12 -0.03 0.08 0.34 -0.07 20 1 -0.25 0.00 -0.06 -0.01 -0.01 -0.09 -0.09 -0.04 -0.27 21 1 -0.07 -0.22 -0.02 -0.06 -0.01 0.07 -0.21 -0.03 0.33 22 1 0.07 -0.22 0.02 0.06 -0.01 -0.07 0.21 -0.03 -0.33 23 1 0.14 0.02 0.03 0.00 0.11 0.03 -0.08 0.33 0.07 24 1 0.25 0.00 0.06 0.01 -0.01 0.09 0.09 -0.04 0.27 25 1 0.00 0.26 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 10 11 12 A A A Frequencies -- 419.3286 458.1295 487.3352 Red. masses -- 3.9802 5.4223 3.1336 Frc consts -- 0.4123 0.6705 0.4385 IR Inten -- 0.2170 0.6166 0.5241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.05 0.24 0.00 0.09 -0.08 0.09 0.00 2 6 -0.09 0.01 -0.05 0.24 0.00 0.09 0.08 0.09 0.00 3 6 0.01 0.13 -0.04 0.14 -0.08 0.02 0.07 0.05 0.03 4 6 -0.02 0.01 0.18 0.00 -0.01 0.02 0.09 -0.08 0.08 5 6 -0.03 -0.01 0.18 0.00 0.01 0.02 -0.09 -0.08 -0.08 6 6 0.00 -0.12 -0.04 0.14 0.08 0.02 -0.07 0.05 -0.03 7 6 -0.07 0.01 0.01 -0.14 -0.10 -0.05 0.14 -0.07 -0.04 8 6 -0.05 0.00 -0.01 -0.27 0.00 -0.06 0.05 -0.07 0.13 9 6 -0.06 0.00 0.00 -0.27 0.00 -0.06 -0.05 -0.07 -0.13 10 6 -0.07 -0.02 0.01 -0.14 0.10 -0.05 -0.14 -0.07 0.04 11 6 0.12 0.00 0.20 0.01 0.00 0.01 0.00 0.08 0.00 12 17 0.12 0.00 -0.10 0.01 0.00 -0.02 0.00 0.01 0.00 13 1 -0.04 0.07 -0.08 0.18 -0.08 0.17 -0.12 0.02 0.00 14 1 -0.04 -0.06 -0.08 0.18 0.08 0.17 0.12 0.02 0.00 15 1 0.03 -0.07 -0.30 0.16 -0.10 -0.01 -0.03 0.01 -0.05 16 1 0.18 0.40 -0.11 0.18 -0.03 0.01 0.09 0.09 0.02 17 1 0.17 -0.40 -0.11 0.18 0.03 0.01 -0.09 0.09 -0.02 18 1 0.03 0.07 -0.30 0.16 0.10 -0.01 0.03 0.01 0.05 19 1 -0.15 0.12 -0.03 -0.18 -0.13 -0.05 0.17 0.25 -0.11 20 1 -0.01 -0.03 -0.08 -0.15 -0.08 -0.02 0.15 -0.20 -0.31 21 1 -0.05 0.00 -0.03 -0.27 0.09 0.07 0.07 0.03 0.22 22 1 -0.06 0.00 -0.01 -0.27 -0.09 0.07 -0.07 0.03 -0.22 23 1 -0.15 -0.13 -0.03 -0.18 0.13 -0.05 -0.17 0.25 0.11 24 1 -0.02 0.04 -0.09 -0.15 0.08 -0.02 -0.15 -0.20 0.31 25 1 0.12 0.00 0.21 0.00 0.00 0.02 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 548.7141 577.2060 692.5056 Red. masses -- 2.8778 4.2156 3.5339 Frc consts -- 0.5105 0.8275 0.9985 IR Inten -- 0.6493 2.7619 2.2992 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 0.09 0.01 0.03 0.01 -0.01 0.01 2 6 -0.05 -0.02 -0.02 0.09 -0.01 0.03 0.01 0.01 0.01 3 6 -0.06 -0.05 -0.05 -0.01 -0.17 -0.04 0.09 0.19 0.05 4 6 -0.08 -0.10 0.16 -0.15 0.00 0.02 0.04 0.15 -0.11 5 6 0.08 -0.10 -0.16 -0.15 0.00 0.02 0.04 -0.15 -0.11 6 6 0.06 -0.05 0.05 -0.01 0.17 -0.04 0.08 -0.19 0.05 7 6 -0.06 0.02 0.01 -0.08 0.20 0.08 -0.09 0.14 0.02 8 6 -0.04 0.05 -0.04 0.08 0.01 0.03 -0.03 0.01 0.02 9 6 0.04 0.05 0.04 0.08 -0.01 0.03 -0.03 -0.01 0.02 10 6 0.06 0.02 0.00 -0.09 -0.20 0.08 -0.09 -0.14 0.02 11 6 0.00 0.20 0.00 -0.09 0.00 -0.03 -0.03 0.00 -0.02 12 17 0.00 -0.02 0.00 0.09 0.00 -0.05 0.00 0.00 0.01 13 1 0.09 0.05 0.04 -0.01 -0.11 0.15 0.10 0.10 -0.06 14 1 -0.09 0.05 -0.04 -0.01 0.11 0.15 0.10 -0.10 -0.06 15 1 -0.08 -0.23 -0.30 -0.05 -0.19 -0.09 0.19 0.29 0.22 16 1 0.09 0.21 -0.13 0.05 -0.10 -0.05 0.02 0.04 0.11 17 1 -0.09 0.21 0.13 0.05 0.10 -0.05 0.02 -0.04 0.10 18 1 0.08 -0.23 0.30 -0.05 0.19 -0.09 0.19 -0.29 0.22 19 1 -0.18 0.19 -0.06 -0.08 0.29 0.06 -0.02 0.06 0.05 20 1 0.13 -0.05 -0.12 -0.09 0.15 -0.03 -0.26 0.18 0.06 21 1 -0.05 0.01 -0.07 0.14 -0.12 -0.32 0.03 -0.08 -0.25 22 1 0.05 0.01 0.07 0.14 0.12 -0.32 0.04 0.08 -0.25 23 1 0.17 0.19 0.06 -0.08 -0.29 0.05 -0.01 -0.06 0.05 24 1 -0.13 -0.06 0.12 -0.09 -0.15 -0.03 -0.26 -0.18 0.06 25 1 0.00 0.37 0.00 -0.01 0.00 -0.10 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 700.7864 737.7809 758.6613 Red. masses -- 4.3630 1.1920 1.2771 Frc consts -- 1.2624 0.3823 0.4331 IR Inten -- 2.4172 24.7508 33.8185 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.07 0.04 0.00 0.00 0.07 0.01 0.00 0.00 2 6 -0.17 -0.07 -0.04 0.00 0.00 0.07 0.01 0.00 0.00 3 6 -0.12 -0.05 -0.09 0.00 -0.01 0.03 0.00 -0.01 0.00 4 6 0.03 0.08 -0.15 -0.01 -0.01 -0.01 -0.02 0.03 -0.01 5 6 -0.03 0.08 0.15 -0.01 0.01 -0.01 -0.02 -0.03 -0.01 6 6 0.12 -0.05 0.09 0.00 0.01 0.03 0.00 0.01 0.00 7 6 0.12 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.06 -0.01 8 6 0.10 -0.05 0.05 0.01 0.00 0.00 0.05 0.00 -0.06 9 6 -0.10 -0.05 -0.05 0.01 0.00 0.00 0.05 0.00 -0.06 10 6 -0.12 -0.04 0.03 0.00 0.00 0.00 -0.01 -0.06 -0.01 11 6 0.00 0.25 0.00 -0.02 0.00 -0.04 0.01 0.00 0.04 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.26 0.09 0.04 0.15 0.00 -0.60 -0.01 -0.01 0.04 14 1 -0.26 0.09 -0.04 0.15 0.00 -0.60 -0.01 0.01 0.04 15 1 0.00 -0.01 0.01 0.12 -0.16 -0.11 0.01 -0.01 -0.01 16 1 -0.20 -0.11 -0.09 -0.07 0.21 -0.10 0.02 0.00 0.00 17 1 0.20 -0.11 0.09 -0.07 -0.21 -0.10 0.02 0.00 0.00 18 1 0.00 -0.01 0.00 0.12 0.16 -0.11 0.01 0.01 -0.01 19 1 0.27 -0.14 0.02 0.00 -0.02 0.00 -0.11 -0.21 0.03 20 1 -0.02 0.00 0.03 0.00 0.01 0.02 -0.04 0.17 0.21 21 1 0.16 0.07 0.09 -0.01 -0.01 0.03 -0.25 -0.04 0.54 22 1 -0.16 0.07 -0.09 -0.01 0.01 0.03 -0.25 0.04 0.54 23 1 -0.27 -0.14 -0.02 0.00 0.02 0.00 -0.11 0.21 0.03 24 1 0.02 0.00 -0.03 0.00 -0.01 0.02 -0.04 -0.17 0.21 25 1 0.00 0.39 0.00 -0.02 0.00 -0.05 0.02 0.00 0.03 19 20 21 A A A Frequencies -- 818.6312 822.6653 891.1991 Red. masses -- 3.8183 3.3819 4.0473 Frc consts -- 1.5077 1.3485 1.8939 IR Inten -- 35.4752 0.0825 0.0383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.04 0.04 0.13 -0.13 0.08 2 6 -0.01 -0.01 0.00 -0.09 -0.04 -0.04 -0.13 -0.13 -0.08 3 6 -0.03 -0.11 -0.04 -0.04 0.03 0.03 -0.04 0.20 0.11 4 6 0.01 0.04 -0.09 -0.05 0.06 0.10 0.01 0.01 0.05 5 6 0.01 -0.04 -0.09 0.05 0.06 -0.10 -0.01 0.01 -0.05 6 6 -0.03 0.11 -0.04 0.04 0.03 -0.03 0.04 0.20 -0.11 7 6 -0.01 0.05 -0.03 0.02 0.09 0.11 0.03 -0.14 -0.08 8 6 -0.03 0.00 0.05 0.19 -0.10 0.02 -0.07 0.08 0.01 9 6 -0.03 -0.01 0.05 -0.19 -0.10 -0.02 0.07 0.08 -0.01 10 6 -0.01 -0.05 -0.03 -0.02 0.09 -0.11 -0.03 -0.14 0.08 11 6 0.36 0.00 0.19 0.00 -0.14 0.00 0.00 -0.09 0.00 12 17 -0.09 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.06 -0.09 0.12 0.03 0.06 0.10 -0.13 0.18 14 1 -0.04 0.06 -0.10 -0.12 0.03 -0.06 -0.10 -0.13 -0.18 15 1 0.04 -0.16 -0.09 0.02 -0.02 -0.02 0.12 0.03 -0.06 16 1 -0.03 0.00 -0.09 0.09 0.12 0.03 0.14 0.40 0.07 17 1 -0.03 0.01 -0.09 -0.08 0.12 -0.03 -0.14 0.40 -0.07 18 1 0.04 0.16 -0.09 -0.02 -0.02 0.03 -0.12 0.03 0.06 19 1 0.19 -0.17 0.06 -0.13 0.37 0.02 0.03 -0.21 -0.06 20 1 -0.19 0.15 0.14 -0.03 -0.04 -0.17 0.09 -0.08 0.04 21 1 0.10 -0.04 -0.29 0.28 0.02 -0.03 -0.08 0.12 0.10 22 1 0.09 0.04 -0.29 -0.29 0.02 0.04 0.08 0.12 -0.10 23 1 0.19 0.17 0.06 0.13 0.36 -0.02 -0.03 -0.21 0.06 24 1 -0.19 -0.15 0.15 0.03 -0.04 0.16 -0.09 -0.08 -0.04 25 1 0.31 -0.01 0.25 0.00 -0.41 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 960.6318 978.9997 998.2299 Red. masses -- 3.7178 3.3439 2.4494 Frc consts -- 2.0214 1.8883 1.4380 IR Inten -- 2.5305 9.8580 0.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.03 0.01 0.00 0.06 0.09 -0.05 0.04 2 6 0.17 0.06 0.03 0.01 0.00 0.06 0.09 0.05 0.04 3 6 -0.12 0.14 0.00 -0.01 -0.02 -0.11 -0.08 0.07 -0.06 4 6 -0.08 -0.03 -0.01 0.00 0.09 -0.04 0.00 -0.03 0.01 5 6 -0.08 0.03 -0.01 0.00 -0.09 -0.04 0.00 0.03 0.01 6 6 -0.12 -0.14 0.00 -0.01 0.02 -0.11 -0.09 -0.07 -0.06 7 6 -0.09 -0.08 -0.02 -0.03 -0.11 -0.05 0.11 0.09 0.00 8 6 0.13 -0.04 0.05 0.07 -0.04 0.04 -0.10 0.05 -0.03 9 6 0.13 0.04 0.05 0.07 0.04 0.04 -0.10 -0.05 -0.03 10 6 -0.09 0.08 -0.02 -0.03 0.11 -0.05 0.11 -0.09 0.00 11 6 0.13 0.00 -0.07 -0.19 0.00 0.27 -0.05 0.00 0.07 12 17 -0.03 0.00 0.00 0.05 0.00 -0.02 0.01 0.00 -0.01 13 1 0.11 -0.17 0.09 0.04 -0.06 -0.21 0.08 -0.12 -0.06 14 1 0.11 0.17 0.09 0.04 0.06 -0.21 0.08 0.12 -0.06 15 1 -0.31 0.10 -0.14 0.02 0.16 0.16 -0.29 0.15 -0.03 16 1 -0.15 0.20 -0.04 -0.19 -0.29 -0.04 -0.24 -0.04 -0.05 17 1 -0.15 -0.20 -0.04 -0.19 0.29 -0.04 -0.24 0.04 -0.05 18 1 -0.31 -0.10 -0.14 0.02 -0.16 0.16 -0.29 -0.15 -0.03 19 1 -0.13 -0.01 -0.04 -0.01 -0.10 -0.05 0.21 -0.09 0.06 20 1 -0.19 -0.12 -0.10 -0.22 -0.11 -0.08 0.29 0.17 0.19 21 1 0.07 -0.14 0.06 0.11 -0.03 -0.02 -0.04 0.11 -0.09 22 1 0.07 0.14 0.06 0.11 0.03 -0.02 -0.04 -0.11 -0.09 23 1 -0.13 0.01 -0.04 -0.01 0.10 -0.05 0.21 0.09 0.06 24 1 -0.19 0.12 -0.10 -0.22 0.11 -0.08 0.29 -0.18 0.19 25 1 0.19 0.00 -0.13 -0.23 0.00 0.32 -0.10 0.00 0.11 25 26 27 A A A Frequencies -- 1000.4641 1009.3590 1041.4924 Red. masses -- 1.8377 1.8301 1.3759 Frc consts -- 1.0837 1.0985 0.8793 IR Inten -- 0.3757 2.6175 1.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.02 0.00 0.05 -0.04 0.00 -0.07 2 6 0.03 -0.04 0.03 -0.02 0.00 0.05 0.04 0.00 0.07 3 6 0.01 0.08 -0.08 0.02 0.00 -0.10 -0.03 -0.02 0.04 4 6 -0.05 -0.01 -0.02 0.03 -0.02 0.01 -0.04 0.01 -0.03 5 6 0.05 -0.01 0.02 0.03 0.02 0.01 0.04 0.01 0.03 6 6 -0.01 0.08 0.08 0.02 0.00 -0.10 0.03 -0.02 -0.04 7 6 -0.03 -0.10 0.04 -0.03 0.01 0.11 -0.02 -0.03 -0.01 8 6 0.02 0.05 -0.01 0.00 0.00 -0.06 0.04 0.02 0.00 9 6 -0.02 0.05 0.01 0.00 0.00 -0.06 -0.04 0.02 0.00 10 6 0.03 -0.10 -0.04 -0.03 -0.01 0.11 0.02 -0.03 0.01 11 6 0.00 0.07 0.00 0.11 0.00 -0.02 0.00 0.05 0.00 12 17 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.15 -0.17 0.05 0.02 -0.19 -0.22 -0.07 0.55 14 1 0.06 -0.15 0.17 0.05 -0.02 -0.20 0.23 -0.07 -0.55 15 1 -0.08 0.27 0.16 -0.05 0.20 0.16 0.00 -0.12 -0.08 16 1 -0.11 -0.24 0.03 -0.14 -0.29 -0.01 -0.12 0.13 -0.07 17 1 0.11 -0.24 -0.03 -0.14 0.29 -0.01 0.12 0.14 0.07 18 1 0.08 0.27 -0.16 -0.05 -0.20 0.16 0.00 -0.12 0.08 19 1 -0.08 0.21 -0.04 -0.14 0.34 0.01 -0.03 -0.01 -0.02 20 1 0.06 -0.23 -0.22 0.08 -0.13 -0.18 -0.06 -0.04 -0.04 21 1 0.11 0.16 -0.05 -0.10 0.03 0.18 0.04 0.10 0.12 22 1 -0.11 0.16 0.05 -0.09 -0.03 0.18 -0.04 0.10 -0.12 23 1 0.08 0.21 0.04 -0.14 -0.34 0.01 0.03 -0.01 0.02 24 1 -0.06 -0.23 0.22 0.08 0.14 -0.18 0.06 -0.04 0.04 25 1 0.00 -0.26 0.00 0.16 0.00 -0.05 0.00 -0.24 0.00 28 29 30 A A A Frequencies -- 1042.9886 1062.7155 1080.5453 Red. masses -- 1.2756 1.7637 1.9079 Frc consts -- 0.8175 1.1736 1.3125 IR Inten -- 1.1010 0.7989 2.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.03 -0.04 -0.06 0.10 0.05 -0.04 2 6 0.01 0.02 -0.02 -0.03 -0.04 0.06 -0.10 0.05 0.04 3 6 0.01 -0.03 -0.01 -0.01 0.08 -0.06 0.09 -0.06 -0.02 4 6 -0.02 0.02 0.02 0.03 -0.05 0.02 0.05 0.04 0.01 5 6 0.02 0.02 -0.02 -0.03 -0.05 -0.02 -0.05 0.04 -0.01 6 6 -0.01 -0.03 0.01 0.01 0.08 0.06 -0.09 -0.06 0.02 7 6 -0.01 -0.02 -0.03 0.03 0.08 0.03 -0.02 -0.07 0.04 8 6 0.06 0.02 -0.05 0.00 -0.04 -0.06 -0.03 0.03 -0.03 9 6 -0.06 0.02 0.05 0.00 -0.04 0.06 0.03 0.03 0.03 10 6 0.01 -0.02 0.03 -0.03 0.08 -0.03 0.02 -0.07 -0.04 11 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.06 -0.19 -0.10 -0.13 0.28 0.15 0.28 0.35 14 1 -0.06 0.06 0.19 0.10 -0.13 -0.28 -0.15 0.28 -0.35 15 1 0.01 -0.02 0.00 -0.11 0.22 0.09 0.25 0.01 0.15 16 1 0.06 -0.03 0.01 -0.14 -0.15 0.01 0.14 -0.16 0.05 17 1 -0.06 -0.03 -0.01 0.14 -0.15 0.00 -0.14 -0.16 -0.05 18 1 -0.01 -0.02 0.00 0.11 0.22 -0.09 -0.25 0.01 -0.15 19 1 -0.15 -0.08 -0.05 0.00 0.03 0.03 -0.07 0.16 -0.02 20 1 -0.06 0.00 0.01 0.12 0.09 0.07 0.00 -0.15 -0.14 21 1 -0.18 0.10 0.60 -0.24 -0.18 0.26 -0.03 0.05 -0.02 22 1 0.18 0.11 -0.60 0.24 -0.18 -0.26 0.03 0.05 0.02 23 1 0.15 -0.08 0.05 0.00 0.03 -0.03 0.07 0.16 0.02 24 1 0.06 0.00 -0.01 -0.12 0.09 -0.07 0.00 -0.15 0.14 25 1 0.00 -0.07 0.00 0.00 0.35 0.00 0.00 0.21 0.00 31 32 33 A A A Frequencies -- 1096.7155 1107.6324 1114.9511 Red. masses -- 2.1525 1.7335 1.6455 Frc consts -- 1.5254 1.2531 1.2052 IR Inten -- 2.7179 5.3968 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.00 0.01 0.04 0.04 0.01 -0.04 2 6 -0.04 -0.01 0.04 0.00 0.01 -0.04 -0.04 0.01 0.04 3 6 0.07 0.01 -0.07 0.00 0.00 0.05 0.05 0.00 -0.04 4 6 -0.01 -0.08 0.10 0.01 0.00 -0.06 -0.04 0.00 0.08 5 6 -0.01 0.08 0.10 -0.01 0.00 0.06 0.04 0.00 -0.08 6 6 0.07 -0.01 -0.07 0.00 0.00 -0.05 -0.05 0.00 0.04 7 6 -0.03 0.03 -0.10 0.05 0.00 0.09 0.06 0.02 -0.07 8 6 0.02 -0.01 0.07 -0.05 -0.02 -0.09 -0.02 -0.02 0.04 9 6 0.02 0.01 0.07 0.05 -0.02 0.09 0.02 -0.02 -0.04 10 6 -0.03 -0.03 -0.10 -0.05 0.00 -0.09 -0.06 0.02 0.07 11 6 0.03 0.00 -0.09 0.00 0.08 0.00 0.00 0.09 0.00 12 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.13 -0.14 0.03 0.03 -0.06 0.05 0.09 0.11 14 1 0.07 -0.13 -0.14 -0.03 0.02 0.05 -0.05 0.09 -0.11 15 1 -0.11 0.18 0.11 0.09 -0.10 -0.05 0.00 0.10 0.09 16 1 0.08 -0.27 0.08 -0.02 0.13 -0.02 0.13 -0.16 0.07 17 1 0.08 0.27 0.08 0.02 0.13 0.02 -0.13 -0.16 -0.07 18 1 -0.11 -0.18 0.11 -0.09 -0.10 0.05 0.00 0.10 -0.09 19 1 -0.16 -0.32 -0.04 0.21 0.21 0.06 -0.01 -0.22 -0.02 20 1 0.00 0.17 0.21 0.28 -0.10 -0.10 0.14 0.12 0.16 21 1 0.02 -0.17 -0.16 -0.25 -0.20 0.09 -0.01 -0.06 -0.05 22 1 0.02 0.18 -0.16 0.25 -0.20 -0.09 0.01 -0.06 0.05 23 1 -0.15 0.32 -0.04 -0.21 0.21 -0.06 0.01 -0.22 0.02 24 1 0.00 -0.17 0.21 -0.28 -0.10 0.10 -0.14 0.12 -0.16 25 1 0.02 0.00 -0.08 0.00 -0.50 0.00 0.00 -0.73 0.00 34 35 36 A A A Frequencies -- 1188.2645 1231.3582 1256.4438 Red. masses -- 2.1875 4.0026 1.2349 Frc consts -- 1.8198 3.5757 1.1486 IR Inten -- 1.1832 6.3675 0.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.08 -0.01 -0.05 0.01 0.00 -0.03 2 6 0.01 0.02 -0.03 0.08 -0.01 0.05 -0.01 0.00 0.03 3 6 -0.05 -0.04 0.01 -0.10 -0.07 -0.06 0.01 0.01 0.00 4 6 0.20 -0.02 0.02 -0.06 0.24 0.10 -0.08 -0.03 -0.03 5 6 0.20 0.02 0.02 0.06 0.24 -0.10 0.08 -0.03 0.03 6 6 -0.05 0.04 0.01 0.10 -0.07 0.06 -0.01 0.01 0.00 7 6 -0.06 0.04 0.00 0.12 -0.08 0.01 -0.02 0.00 0.00 8 6 0.00 -0.02 0.02 -0.08 -0.01 -0.03 0.03 0.00 -0.03 9 6 0.00 0.02 0.02 0.08 -0.01 0.03 -0.03 0.00 0.03 10 6 -0.06 -0.04 0.00 -0.12 -0.08 -0.01 0.02 0.00 0.01 11 6 -0.03 0.00 -0.03 0.00 -0.13 0.00 0.00 0.00 0.00 12 17 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.13 0.05 -0.11 -0.06 -0.03 0.01 0.02 0.02 14 1 -0.08 0.13 0.05 0.11 -0.06 0.03 0.00 0.02 -0.02 15 1 -0.05 -0.11 -0.09 -0.38 -0.04 -0.13 -0.12 0.03 -0.02 16 1 -0.34 0.07 -0.15 0.11 -0.04 0.00 0.44 -0.02 0.17 17 1 -0.34 -0.07 -0.15 -0.10 -0.04 0.00 -0.44 -0.02 -0.17 18 1 -0.05 0.10 -0.09 0.38 -0.04 0.13 0.11 0.03 0.02 19 1 -0.31 0.00 -0.03 0.14 0.03 -0.01 0.46 0.01 0.08 20 1 -0.12 0.06 0.02 0.29 -0.08 0.01 -0.16 -0.01 -0.04 21 1 -0.10 -0.21 -0.06 -0.09 -0.05 -0.06 0.00 -0.01 0.02 22 1 -0.10 0.21 -0.06 0.10 -0.06 0.06 0.00 0.00 -0.02 23 1 -0.31 0.00 -0.03 -0.14 0.03 0.01 -0.45 0.01 -0.08 24 1 -0.12 -0.06 0.02 -0.29 -0.08 -0.01 0.16 -0.01 0.04 25 1 -0.34 0.00 0.23 0.00 0.31 0.00 0.00 0.11 0.00 37 38 39 A A A Frequencies -- 1258.3270 1264.9935 1271.1697 Red. masses -- 1.1364 1.1040 1.0468 Frc consts -- 1.0601 1.0409 0.9966 IR Inten -- 1.2939 0.1980 0.0918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 -0.02 2 6 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.02 3 6 -0.02 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 4 6 0.00 0.05 0.03 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 5 6 0.00 -0.05 0.03 -0.04 0.00 -0.02 -0.01 0.01 -0.01 6 6 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 7 6 0.02 0.00 -0.02 0.00 -0.02 0.00 0.01 0.01 -0.01 8 6 -0.01 0.02 0.02 0.00 -0.01 0.02 0.00 0.01 0.01 9 6 -0.01 -0.02 0.02 0.00 0.01 0.02 0.00 -0.01 0.01 10 6 0.02 0.00 -0.02 0.00 0.02 0.00 0.01 -0.01 -0.01 11 6 0.01 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.02 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.19 -0.36 -0.05 -0.01 -0.01 0.06 0.22 0.42 0.10 14 1 -0.19 0.36 -0.05 -0.01 0.01 0.06 0.22 -0.42 0.10 15 1 0.15 0.01 0.07 0.31 -0.01 0.10 -0.03 -0.03 -0.03 16 1 0.03 -0.01 0.01 -0.22 0.02 -0.08 -0.28 0.02 -0.11 17 1 0.02 0.01 0.01 -0.22 -0.02 -0.08 -0.28 -0.02 -0.11 18 1 0.15 -0.01 0.07 0.31 0.01 0.10 -0.03 0.03 -0.03 19 1 -0.31 -0.04 -0.06 -0.18 -0.01 -0.03 -0.21 -0.02 -0.04 20 1 0.01 0.04 0.05 0.41 -0.01 0.06 -0.03 0.02 0.01 21 1 0.21 0.35 0.02 -0.12 -0.27 -0.10 0.18 0.30 0.04 22 1 0.21 -0.35 0.02 -0.12 0.27 -0.10 0.18 -0.30 0.04 23 1 -0.32 0.04 -0.07 -0.18 0.01 -0.03 -0.21 0.02 -0.04 24 1 0.02 -0.04 0.05 0.41 0.01 0.06 -0.04 -0.02 0.01 25 1 0.14 0.00 -0.15 0.18 0.00 -0.11 0.05 0.00 -0.02 40 41 42 A A A Frequencies -- 1278.4913 1317.7718 1319.4974 Red. masses -- 1.5844 1.2413 1.1798 Frc consts -- 1.5258 1.2700 1.2103 IR Inten -- 2.9541 8.5909 3.3263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.01 0.02 0.00 0.00 0.02 2 6 -0.02 -0.02 0.01 0.02 0.01 -0.02 0.00 0.00 0.02 3 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 4 6 0.14 0.01 0.05 -0.03 0.01 0.09 0.00 0.03 -0.07 5 6 -0.14 0.01 -0.05 0.03 0.01 -0.08 0.01 -0.03 -0.07 6 6 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 7 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.01 8 6 -0.02 0.02 -0.03 0.00 0.01 -0.03 0.00 0.00 0.02 9 6 0.02 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.02 10 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.02 11 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.06 0.09 -0.04 14 1 -0.02 -0.03 0.00 0.01 0.00 0.02 0.06 -0.09 -0.04 15 1 -0.41 0.00 -0.16 0.33 0.01 0.14 -0.26 0.00 -0.10 16 1 -0.02 -0.02 -0.02 -0.38 -0.01 -0.14 0.33 0.02 0.11 17 1 0.02 -0.02 0.01 0.35 -0.01 0.13 0.35 -0.02 0.12 18 1 0.41 0.00 0.16 -0.31 0.01 -0.13 -0.28 0.00 -0.11 19 1 0.10 0.04 0.02 0.41 -0.01 0.07 -0.36 0.03 -0.07 20 1 -0.44 -0.03 -0.09 -0.24 0.00 -0.02 0.26 -0.01 0.03 21 1 -0.03 0.02 -0.01 -0.02 0.00 0.01 0.00 -0.04 -0.05 22 1 0.03 0.02 0.01 0.02 0.00 0.00 0.00 0.04 -0.05 23 1 -0.10 0.04 -0.02 -0.39 -0.01 -0.06 -0.38 -0.03 -0.07 24 1 0.44 -0.03 0.09 0.22 0.00 0.02 0.28 0.01 0.03 25 1 0.00 -0.35 0.00 0.01 0.00 -0.01 -0.21 0.00 0.20 43 44 45 A A A Frequencies -- 1335.7827 1414.7981 1432.0201 Red. masses -- 1.2504 2.2632 2.0489 Frc consts -- 1.3145 2.6691 2.4755 IR Inten -- 4.4851 6.6546 1.1825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.01 0.00 -0.04 -0.03 -0.01 2 6 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.04 0.03 -0.01 3 6 0.00 0.02 0.00 -0.06 -0.01 -0.03 0.17 0.01 0.06 4 6 -0.05 -0.05 -0.01 -0.06 0.10 0.06 -0.07 -0.05 -0.05 5 6 -0.05 0.05 -0.01 -0.06 -0.10 0.06 -0.08 0.05 -0.05 6 6 0.00 -0.02 0.00 -0.06 0.01 -0.03 0.15 -0.01 0.05 7 6 -0.03 0.00 0.00 0.16 -0.02 0.02 0.06 0.00 0.02 8 6 0.02 0.02 0.00 -0.04 -0.03 -0.01 -0.01 -0.01 0.00 9 6 0.02 -0.02 0.00 -0.04 0.03 -0.01 -0.02 0.01 0.00 10 6 -0.03 0.00 0.00 0.16 0.02 0.02 0.08 0.00 0.03 11 6 0.07 0.00 -0.04 0.05 0.00 -0.10 0.02 0.00 0.03 12 17 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.05 0.01 0.10 0.15 0.02 -0.17 -0.27 -0.03 14 1 -0.03 0.05 0.01 0.10 -0.15 0.02 -0.19 0.29 -0.03 15 1 0.26 0.03 0.11 0.18 0.02 0.10 -0.37 0.06 -0.11 16 1 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.33 0.05 -0.13 17 1 -0.03 0.01 0.00 -0.01 0.01 -0.02 -0.27 -0.05 -0.11 18 1 0.26 -0.03 0.11 0.18 -0.02 0.10 -0.31 -0.05 -0.09 19 1 0.06 0.00 0.02 -0.21 0.01 -0.05 -0.16 -0.01 -0.02 20 1 0.08 0.00 0.01 -0.41 -0.01 -0.04 -0.15 -0.02 -0.05 21 1 0.08 0.14 0.05 -0.16 -0.27 -0.10 -0.04 -0.07 -0.03 22 1 0.08 -0.14 0.05 -0.16 0.27 -0.10 -0.06 0.10 -0.04 23 1 0.06 0.00 0.01 -0.21 -0.01 -0.05 -0.23 0.01 -0.03 24 1 0.08 0.00 0.01 -0.41 0.01 -0.04 -0.24 0.03 -0.07 25 1 -0.64 0.00 0.56 -0.25 0.00 0.15 -0.07 0.00 0.11 46 47 48 A A A Frequencies -- 1432.2569 1460.0679 1471.7047 Red. masses -- 1.5112 2.4542 1.4924 Frc consts -- 1.8265 3.0825 1.9045 IR Inten -- 1.5903 0.0059 0.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.05 0.00 0.01 -0.06 -0.05 -0.01 2 6 -0.02 -0.02 -0.01 -0.05 0.00 -0.01 0.06 -0.05 0.01 3 6 0.06 -0.01 0.02 0.15 -0.01 0.06 0.00 0.02 0.00 4 6 0.02 0.03 0.01 -0.15 0.00 -0.04 0.00 0.01 0.00 5 6 -0.01 0.02 -0.01 0.15 0.00 0.04 0.00 0.01 0.00 6 6 -0.09 -0.01 -0.03 -0.16 -0.01 -0.06 0.00 0.02 0.00 7 6 -0.12 0.00 -0.03 0.11 0.00 0.02 -0.02 -0.03 -0.01 8 6 0.02 -0.02 0.01 -0.03 0.00 -0.01 0.09 0.07 0.04 9 6 -0.02 -0.02 -0.01 0.03 0.00 0.01 -0.09 0.07 -0.04 10 6 0.11 0.00 0.02 -0.11 0.00 -0.02 0.02 -0.03 0.01 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.12 0.02 0.07 0.03 0.01 0.17 0.35 0.04 14 1 -0.07 0.07 -0.01 -0.07 0.03 -0.01 -0.17 0.35 -0.04 15 1 -0.26 0.02 -0.08 -0.40 0.06 -0.09 -0.05 0.02 -0.01 16 1 -0.20 0.02 -0.08 -0.30 0.08 -0.13 -0.05 0.01 -0.01 17 1 0.25 0.02 0.10 0.30 0.08 0.13 0.05 0.01 0.02 18 1 0.31 0.03 0.10 0.40 0.06 0.09 0.05 0.02 0.01 19 1 0.30 0.01 0.05 -0.17 -0.02 -0.04 -0.01 -0.02 -0.01 20 1 0.45 0.02 0.09 -0.30 -0.01 -0.06 0.00 -0.04 -0.01 21 1 0.11 0.15 0.06 -0.04 -0.03 -0.03 -0.23 -0.50 -0.10 22 1 -0.11 0.14 -0.06 0.04 -0.03 0.03 0.23 -0.50 0.10 23 1 -0.26 0.00 -0.05 0.17 -0.02 0.04 0.01 -0.02 0.01 24 1 -0.41 0.02 -0.07 0.30 -0.01 0.06 0.00 -0.04 0.02 25 1 0.01 0.02 -0.01 0.00 0.18 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1482.2126 1488.2001 1534.1396 Red. masses -- 1.5818 2.1975 1.0879 Frc consts -- 2.0475 2.8675 1.5085 IR Inten -- 0.0959 0.3715 1.4652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.09 -0.08 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.04 0.00 -0.05 0.06 0.00 -0.01 -0.05 -0.02 4 6 0.00 -0.02 -0.01 0.02 -0.17 -0.07 0.01 0.00 0.00 5 6 0.00 -0.02 0.01 0.02 0.17 -0.07 -0.01 0.00 0.00 6 6 0.03 0.04 0.00 -0.05 -0.06 0.00 0.01 -0.05 0.02 7 6 0.03 0.03 0.01 0.05 0.05 0.03 -0.01 0.02 0.01 8 6 -0.06 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.06 -0.05 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.01 0.05 -0.05 0.03 0.01 0.02 -0.01 11 6 0.00 0.00 0.00 -0.05 0.00 0.10 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 0.52 0.06 0.02 0.01 0.00 0.00 0.00 0.00 14 1 -0.24 0.52 -0.06 0.02 -0.01 0.01 0.00 0.00 0.00 15 1 0.02 0.03 0.00 0.31 -0.12 -0.06 -0.08 0.27 0.35 16 1 -0.01 0.02 0.01 0.22 -0.17 0.19 0.09 0.40 -0.17 17 1 0.01 0.02 -0.01 0.22 0.17 0.19 -0.10 0.41 0.17 18 1 -0.02 0.03 0.00 0.31 0.12 -0.06 0.09 0.28 -0.35 19 1 -0.04 0.02 0.00 -0.24 -0.12 0.00 -0.01 -0.20 0.05 20 1 -0.07 0.03 0.00 -0.30 -0.04 -0.16 0.04 -0.09 -0.19 21 1 0.14 0.33 0.07 -0.02 -0.01 -0.01 0.00 0.01 0.00 22 1 -0.14 0.33 -0.06 -0.02 0.01 -0.01 0.00 0.01 0.00 23 1 0.03 0.02 0.00 -0.24 0.12 0.00 0.01 -0.21 -0.05 24 1 0.07 0.03 0.00 -0.30 0.04 -0.16 -0.04 -0.10 0.19 25 1 0.00 0.01 0.00 0.20 0.00 -0.08 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 1534.4330 1543.7255 1553.9645 Red. masses -- 1.1052 1.0826 1.1584 Frc consts -- 1.5331 1.5200 1.6481 IR Inten -- 0.9458 3.9024 1.3617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 -0.04 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 4 6 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.06 -0.02 5 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 0.06 -0.02 6 6 -0.01 0.04 -0.01 0.00 -0.02 0.01 -0.01 0.02 -0.01 7 6 0.00 0.04 0.02 0.00 -0.05 -0.02 0.01 -0.03 -0.02 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 -0.04 0.02 0.00 -0.05 0.02 0.01 0.03 -0.02 11 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.03 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 -0.05 0.24 0.32 -0.04 0.13 0.16 0.00 0.17 0.24 16 1 0.10 0.35 -0.14 0.05 0.19 -0.08 0.11 0.25 -0.09 17 1 0.10 -0.35 -0.14 -0.05 0.19 0.08 0.11 -0.25 -0.09 18 1 -0.05 -0.23 0.31 0.04 0.13 -0.16 0.00 -0.17 0.24 19 1 -0.02 -0.30 0.07 0.00 0.43 -0.10 -0.03 0.38 -0.10 20 1 0.03 -0.13 -0.28 -0.07 0.20 0.40 -0.14 0.18 0.34 21 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 22 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 23 1 -0.02 0.29 0.07 0.00 0.43 0.10 -0.03 -0.38 -0.10 24 1 0.03 0.13 -0.27 0.07 0.20 -0.40 -0.14 -0.18 0.34 25 1 0.03 0.00 -0.02 0.00 -0.02 0.00 0.06 0.00 -0.02 55 56 57 A A A Frequencies -- 1783.9894 1800.6933 2900.4359 Red. masses -- 6.3388 6.4343 1.0614 Frc consts -- 11.8862 12.2922 5.2609 IR Inten -- 2.0559 1.9258 2.8067 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.00 0.07 0.48 0.02 0.00 0.00 0.00 2 6 0.01 -0.08 0.00 0.07 -0.48 0.02 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.06 0.00 0.00 -0.02 -0.01 4 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 5 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.06 0.00 0.01 0.05 -0.03 7 6 -0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 8 6 0.06 0.48 0.03 -0.01 -0.08 -0.01 0.00 0.00 0.00 9 6 0.06 -0.48 0.03 -0.01 0.08 -0.01 0.00 0.00 0.00 10 6 -0.01 0.06 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.02 -0.01 -0.36 -0.13 -0.08 -0.02 0.02 -0.01 14 1 -0.06 0.02 -0.01 -0.36 0.13 -0.08 -0.01 -0.01 0.00 15 1 -0.04 0.02 0.00 -0.21 0.13 0.02 0.05 0.13 -0.11 16 1 -0.03 0.01 -0.02 -0.10 0.12 -0.07 -0.09 0.11 0.25 17 1 -0.03 -0.01 -0.02 -0.10 -0.12 -0.07 -0.21 -0.25 0.58 18 1 -0.04 -0.02 0.00 -0.21 -0.13 0.02 0.11 -0.30 -0.26 19 1 -0.09 -0.09 -0.01 0.00 0.02 0.00 0.04 -0.04 -0.22 20 1 -0.19 -0.12 -0.16 0.02 0.02 0.03 -0.01 -0.08 0.05 21 1 -0.34 -0.13 -0.16 0.06 0.02 0.03 -0.01 0.00 0.00 22 1 -0.34 0.13 -0.16 0.06 -0.03 0.03 -0.01 -0.01 0.00 23 1 -0.09 0.09 -0.01 0.00 -0.02 0.00 0.07 0.08 -0.40 24 1 -0.19 0.12 -0.16 0.02 -0.02 0.03 -0.01 0.15 0.09 25 1 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2901.1736 2908.8094 2908.9895 Red. masses -- 1.0605 1.0634 1.0635 Frc consts -- 5.2592 5.3012 5.3023 IR Inten -- 20.5256 102.6355 47.2208 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 -0.05 -0.02 0.00 -0.01 0.00 0.00 -0.03 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 -0.02 0.01 0.00 -0.03 0.00 0.00 0.02 0.00 7 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.01 -0.03 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.00 0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 14 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 1 0.12 0.34 -0.29 0.04 0.11 -0.09 0.10 0.31 -0.24 16 1 -0.20 0.25 0.57 -0.03 0.03 0.08 -0.08 0.09 0.23 17 1 0.10 0.12 -0.28 0.07 0.09 -0.22 -0.05 -0.06 0.15 18 1 -0.06 0.17 0.14 -0.09 0.26 0.21 0.05 -0.16 -0.12 19 1 0.07 -0.07 -0.36 -0.07 0.07 0.36 -0.13 0.13 0.69 20 1 -0.01 -0.15 0.09 0.01 0.13 -0.08 0.02 0.21 -0.13 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 22 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 23 1 -0.02 -0.02 0.13 0.14 0.14 -0.71 -0.06 -0.06 0.32 24 1 0.00 -0.06 -0.03 -0.02 0.24 0.15 0.01 -0.08 -0.05 25 1 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 -- 2918.0257 2918.3330 2931.5574 Red. masses -- 1.0955 1.0949 1.0936 Frc consts -- 5.4959 5.4942 5.5374 IR Inten -- 0.8553 44.9568 54.9119 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 0.02 0.02 -0.06 -0.02 -0.02 0.05 0.00 -0.01 0.01 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 -0.02 0.02 0.05 -0.02 0.02 0.06 0.00 0.00 -0.01 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.05 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.13 -0.42 0.31 0.12 0.39 -0.28 0.03 0.10 -0.07 16 1 -0.14 0.19 0.39 0.13 -0.18 -0.36 0.02 -0.04 -0.07 17 1 0.12 0.17 -0.34 0.13 0.18 -0.36 -0.02 -0.02 0.05 18 1 0.13 -0.41 -0.30 0.14 -0.44 -0.32 -0.02 0.07 0.05 19 1 -0.01 0.01 0.06 0.02 -0.01 -0.08 0.06 -0.08 -0.30 20 1 0.01 0.15 -0.08 -0.01 -0.15 0.08 0.04 0.65 -0.33 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 0.01 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 23 1 0.01 0.00 -0.04 0.02 0.01 -0.07 -0.04 -0.06 0.21 24 1 -0.01 0.14 0.07 -0.01 0.15 0.08 -0.03 0.46 0.24 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 2932.8953 3087.1087 3092.3990 Red. masses -- 1.0925 1.0833 1.0903 Frc consts -- 5.5366 6.0830 6.1433 IR Inten -- 31.1332 10.3551 2.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 0.03 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.07 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.60 -0.36 0.13 -0.01 0.01 0.00 14 1 0.00 0.00 0.00 -0.59 -0.35 -0.13 -0.01 -0.01 0.00 15 1 0.03 0.07 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 16 1 0.02 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.02 0.03 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.04 -0.10 -0.08 0.00 -0.02 -0.01 0.00 0.00 0.00 19 1 0.04 -0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.47 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.05 0.08 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.66 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 0.00 -0.76 67 68 69 A A A Frequencies -- 3099.5134 3114.3094 3126.8166 Red. masses -- 1.0837 1.1000 1.1008 Frc consts -- 6.1342 6.2859 6.3408 IR Inten -- 8.8296 57.9659 54.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 0.03 -0.02 0.00 0.00 0.00 0.05 -0.04 0.02 9 6 0.05 0.03 0.02 0.00 0.00 0.00 0.05 0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.59 -0.35 0.13 0.02 -0.01 0.00 14 1 0.00 0.00 0.00 0.60 0.36 0.13 0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 21 1 0.54 -0.36 0.25 0.02 -0.01 0.01 -0.56 0.37 -0.25 22 1 -0.56 -0.37 -0.25 0.02 0.01 0.01 -0.54 -0.36 -0.25 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 25 1 0.00 0.00 0.00 -0.01 0.00 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 180.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1317.866542495.892662499.01310 X 0.99918 0.04055 0.00093 Y 0.00003 -0.02364 0.99972 Z -0.04056 0.99890 0.02362 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06572 0.03470 0.03466 Rotational constants (GHZ): 1.36944 0.72308 0.72218 Zero-point vibrational energy 563425.9 (Joules/Mol) 134.66202 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.86 224.40 238.73 259.70 351.64 (Kelvin) 415.13 450.63 586.92 600.15 603.32 659.15 701.17 789.48 830.47 996.36 1008.27 1061.50 1091.54 1177.83 1183.63 1282.24 1382.13 1408.56 1436.23 1439.44 1452.24 1498.47 1500.63 1529.01 1554.66 1577.93 1593.63 1604.16 1709.65 1771.65 1807.74 1810.45 1820.04 1828.93 1839.46 1895.98 1898.46 1921.89 2035.58 2060.36 2060.70 2100.71 2117.45 2132.57 2141.19 2207.28 2207.70 2221.07 2235.81 2566.76 2590.79 4173.08 4174.14 4185.12 4185.38 4198.38 4198.83 4217.85 4219.78 4441.66 4449.27 4459.50 4480.79 4498.79 Zero-point correction= 0.214598 (Hartree/Particle) Thermal correction to Energy= 0.224229 Thermal correction to Enthalpy= 0.225173 Thermal correction to Gibbs Free Energy= 0.179871 Sum of electronic and zero-point Energies= -886.775324 Sum of electronic and thermal Energies= -886.765692 Sum of electronic and thermal Enthalpies= -886.764748 Sum of electronic and thermal Free Energies= -886.810051 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.706 39.325 95.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.487 Vibrational 138.928 33.364 23.389 Vibration 1 0.609 1.931 3.076 Vibration 2 0.620 1.896 2.598 Vibration 3 0.624 1.884 2.481 Vibration 4 0.629 1.866 2.323 Vibration 5 0.660 1.772 1.771 Vibration 6 0.685 1.695 1.483 Vibration 7 0.701 1.648 1.345 Vibration 8 0.773 1.453 0.934 Vibration 9 0.780 1.433 0.902 Vibration 10 0.782 1.428 0.894 Vibration 11 0.816 1.343 0.772 Vibration 12 0.843 1.278 0.691 Vibration 13 0.904 1.143 0.547 Vibration 14 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.184256D-82 -82.734578 -190.503406 Total V=0 0.940270D+16 15.973253 36.779774 Vib (Bot) 0.189027D-96 -96.723477 -222.714036 Vib (Bot) 1 0.168092D+01 0.225547 0.519341 Vib (Bot) 2 0.129783D+01 0.113218 0.260695 Vib (Bot) 3 0.121616D+01 0.084989 0.195694 Vib (Bot) 4 0.111254D+01 0.046315 0.106643 Vib (Bot) 5 0.800658D+00 -0.096553 -0.222321 Vib (Bot) 6 0.663324D+00 -0.178274 -0.410492 Vib (Bot) 7 0.602617D+00 -0.219959 -0.506473 Vib (Bot) 8 0.434373D+00 -0.362137 -0.833851 Vib (Bot) 9 0.421872D+00 -0.374820 -0.863054 Vib (Bot) 10 0.418954D+00 -0.377833 -0.869994 Vib (Bot) 11 0.371840D+00 -0.429644 -0.989291 Vib (Bot) 12 0.341020D+00 -0.467220 -1.075814 Vib (Bot) 13 0.286353D+00 -0.543098 -1.250528 Vib (Bot) 14 0.264738D+00 -0.577184 -1.329015 Vib (V=0) 0.964615D+02 1.984354 4.569144 Vib (V=0) 1 0.225371D+01 0.352898 0.812577 Vib (V=0) 2 0.189082D+01 0.276649 0.637008 Vib (V=0) 3 0.181493D+01 0.258859 0.596045 Vib (V=0) 4 0.171973D+01 0.235460 0.542167 Vib (V=0) 5 0.144396D+01 0.159554 0.367387 Vib (V=0) 6 0.133066D+01 0.124068 0.285676 Vib (V=0) 7 0.128304D+01 0.108239 0.249230 Vib (V=0) 8 0.116233D+01 0.065329 0.150426 Vib (V=0) 9 0.115420D+01 0.062280 0.143406 Vib (V=0) 10 0.115232D+01 0.061573 0.141778 Vib (V=0) 11 0.112311D+01 0.050422 0.116101 Vib (V=0) 12 0.110522D+01 0.043450 0.100047 Vib (V=0) 13 0.107619D+01 0.031890 0.073430 Vib (V=0) 14 0.106576D+01 0.027660 0.063690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.102631D+07 6.011279 13.841482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017676675 0.008863773 -0.014398893 2 6 -0.017629063 -0.008788539 -0.014412775 3 6 -0.003882567 -0.015940778 -0.001008279 4 6 0.005888149 -0.005741295 -0.003971176 5 6 0.006024403 0.005688998 -0.003871105 6 6 -0.003979882 0.015916427 -0.001080448 7 6 0.004614257 -0.015545897 -0.002740857 8 6 0.017357874 -0.011816791 0.005742992 9 6 0.017376203 0.011845175 0.005809144 10 6 0.004575438 0.015476786 -0.002763175 11 6 0.014188225 0.000017180 0.000806980 12 17 -0.024163343 -0.000028412 0.036879901 13 1 0.002637216 -0.005135529 0.000531522 14 1 0.002592057 0.005120591 0.000595732 15 1 0.000877590 0.004563008 -0.004332921 16 1 0.001991808 0.002969633 0.006619927 17 1 0.001946373 -0.002944804 0.006679327 18 1 0.000887278 -0.004563339 -0.004293437 19 1 -0.004571033 0.001000930 0.004356852 20 1 0.000851041 0.005874339 -0.002614716 21 1 -0.001636179 0.005090887 -0.000837481 22 1 -0.001668963 -0.005119607 -0.000890173 23 1 -0.004561833 -0.000988989 0.004373253 24 1 0.000885127 -0.005845954 -0.002618798 25 1 -0.002923500 0.000032208 -0.012561394 ------------------------------------------------------------------- Cartesian Forces: Max 0.036879901 RMS 0.009083483 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 --- 0.00149 0.00212 0.00322 0.00753 0.01010 Eigenvalues --- 0.01310 0.01444 0.01509 0.01774 0.02523 Eigenvalues --- 0.02894 0.03765 0.04181 0.04222 0.04880 Eigenvalues --- 0.04979 0.05492 0.05535 0.05627 0.05729 Eigenvalues --- 0.06032 0.06418 0.06471 0.06702 0.07701 Eigenvalues --- 0.07753 0.08325 0.09297 0.09753 0.10693 Eigenvalues --- 0.11290 0.13307 0.14098 0.14275 0.15935 Eigenvalues --- 0.16706 0.17831 0.18432 0.21431 0.22094 Eigenvalues --- 0.23305 0.24786 0.27734 0.29649 0.31155 Eigenvalues --- 0.32210 0.43212 0.47201 0.47573 0.50420 Eigenvalues --- 0.54554 0.61669 0.62128 0.70789 0.71008 Eigenvalues --- 0.72904 0.72969 0.75720 0.76630 0.80488 Eigenvalues --- 0.80621 0.82762 0.83787 0.84865 0.94168 Eigenvalues --- 0.94531 1.01133 1.51904 1.53793 Quadratic step=1.459D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.963D-02. Angle between NR and scaled steps= 59.98 degrees. Angle between quadratic step and forces= 42.53 degrees. Linear search not attempted -- first point. TrRot= -0.001337 -0.000017 0.009755 0.002803 0.001690 -0.002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.84827 -0.01768 0.00000 -0.03796 -0.04303 -3.89130 Y1 1.25792 0.00886 0.00000 0.00724 0.00721 1.26512 Z1 -2.13254 -0.01440 0.00000 -0.08181 -0.06549 -2.19803 X2 -3.84896 -0.01763 0.00000 -0.03786 -0.04294 -3.89189 Y2 -1.25251 -0.00879 0.00000 -0.00704 -0.00707 -1.25958 Z2 -2.13494 -0.01441 0.00000 -0.08170 -0.06536 -2.20031 X3 -1.58520 -0.00388 0.00000 -0.02051 -0.02468 -1.60988 Y3 -2.84058 -0.01594 0.00000 -0.02000 -0.02003 -2.86061 Z3 -1.65116 -0.00101 0.00000 -0.02808 -0.01560 -1.66676 X4 0.56415 0.00589 0.00000 0.00196 -0.00014 0.56400 Y4 -1.43282 -0.00574 0.00000 -0.01315 -0.01317 -1.44598 Z4 -0.43781 -0.00397 0.00000 -0.01499 -0.00619 -0.44400 X5 0.56439 0.00602 0.00000 0.00207 -0.00003 0.56436 Y5 1.43386 0.00569 0.00000 0.01304 0.01302 1.44688 Z5 -0.43504 -0.00387 0.00000 -0.01493 -0.00613 -0.44117 X6 -1.58297 -0.00398 0.00000 -0.02069 -0.02486 -1.60784 Y6 2.84388 0.01592 0.00000 0.02002 0.02000 2.86388 Z6 -1.64821 -0.00108 0.00000 -0.02803 -0.01558 -1.66379 X7 3.07016 0.00461 0.00000 0.02837 0.02590 3.09606 Y7 -2.77352 -0.01555 0.00000 -0.02408 -0.02409 -2.79761 Z7 -0.67090 -0.00274 0.00000 0.00295 0.00748 -0.66342 X8 5.20274 0.01736 0.00000 0.05733 0.05661 5.25935 Y8 -1.25818 -0.01182 0.00000 -0.00922 -0.00923 -1.26741 Z8 0.36121 0.00574 0.00000 0.00354 0.00441 0.36562 X9 5.20297 0.01738 0.00000 0.05731 0.05659 5.25956 Y9 1.25626 0.01185 0.00000 0.00922 0.00921 1.26547 Z9 0.36474 0.00581 0.00000 0.00353 0.00439 0.36912 X10 3.07089 0.00458 0.00000 0.02832 0.02586 3.09675 Y10 2.77471 0.01548 0.00000 0.02391 0.02390 2.79860 Z10 -0.66387 -0.00276 0.00000 0.00284 0.00735 -0.65652 X11 0.08816 0.01419 0.00000 -0.01186 -0.00987 0.07829 Y11 -0.00186 0.00002 0.00000 0.00007 0.00006 -0.00180 Z11 1.98813 0.00081 0.00000 -0.01850 -0.00887 1.97925 X12 -3.05755 -0.02416 0.00000 -0.04092 -0.03654 -3.09409 Y12 -0.00309 -0.00003 0.00000 -0.00016 -0.00016 -0.00325 Z12 3.18953 0.03688 0.00000 0.18869 0.20367 3.39320 X13 -5.58811 0.00264 0.00000 -0.03361 -0.03927 -5.62738 Y13 2.31230 -0.00514 0.00000 -0.01209 -0.01213 2.30017 Z13 -2.51808 0.00053 0.00000 -0.04267 -0.02342 -2.54150 X14 -5.58891 0.00259 0.00000 -0.03375 -0.03941 -5.62833 Y14 -2.30529 0.00512 0.00000 0.01218 0.01214 -2.29315 Z14 -2.52380 0.00060 0.00000 -0.04200 -0.02273 -2.54653 X15 -2.09791 0.00088 0.00000 -0.02155 -0.02365 -2.12155 Y15 -4.47069 0.00456 0.00000 0.00715 0.00712 -4.46357 Z15 -0.42545 -0.00433 0.00000 -0.02853 -0.01517 -0.44062 X16 -0.97613 0.00199 0.00000 0.02929 0.02210 -0.95403 Y16 -3.69380 0.00297 0.00000 -0.00697 -0.00700 -3.70080 Z16 -3.47471 0.00662 0.00000 0.00655 0.01793 -3.45678 X17 -0.97217 0.00195 0.00000 0.02895 0.02176 -0.95041 Y17 3.69484 -0.00294 0.00000 0.00741 0.00737 3.70221 Z17 -3.47248 0.00668 0.00000 0.00695 0.01829 -3.45419 X18 -2.09415 0.00089 0.00000 -0.02152 -0.02362 -2.11777 Y18 4.47538 -0.00456 0.00000 -0.00725 -0.00727 4.46811 Z18 -0.42393 -0.00429 0.00000 -0.02807 -0.01476 -0.43869 X19 3.48004 -0.00457 0.00000 -0.01732 -0.02318 3.45686 Y19 -3.21116 0.00100 0.00000 -0.00830 -0.00833 -3.21949 Z19 -2.68613 0.00436 0.00000 0.00768 0.01161 -2.67453 X20 2.95083 0.00085 0.00000 0.02047 0.01962 2.97044 Y20 -4.64009 0.00587 0.00000 0.00133 0.00132 -4.63877 Z20 0.28454 -0.00261 0.00000 0.00180 0.00655 0.29110 X21 6.81334 -0.00164 0.00000 0.04353 0.04404 6.85738 Y21 -2.33313 0.00509 0.00000 0.01348 0.01348 -2.31964 Z21 1.08817 -0.00084 0.00000 0.01466 0.01284 1.10101 X22 6.81358 -0.00167 0.00000 0.04348 0.04400 6.85758 Y22 2.32907 -0.00512 0.00000 -0.01360 -0.01360 2.31547 Z22 1.09528 -0.00089 0.00000 0.01434 0.01249 1.10777 X23 3.48133 -0.00456 0.00000 -0.01724 -0.02310 3.45823 Y23 3.21689 -0.00099 0.00000 0.00845 0.00842 3.22532 Z23 -2.67805 0.00437 0.00000 0.00770 0.01159 -2.66646 X24 2.95096 0.00089 0.00000 0.02069 0.01984 2.97081 Y24 4.63884 -0.00585 0.00000 -0.00141 -0.00142 4.63742 Z24 0.29601 -0.00262 0.00000 0.00178 0.00649 0.30250 X25 1.41727 -0.00292 0.00000 0.01341 0.01800 1.43527 Y25 -0.00372 0.00003 0.00000 0.00026 0.00026 -0.00346 Z25 3.57912 -0.01256 0.00000 -0.07313 -0.06579 3.51333 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 16:52:44 2013.