Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70545/Gau-18643.inp -scrdir=/home/scan-user-1/run/70545/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18644. 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 29-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3719989.cx1b/rwf ------------------------ # RB3LYP/6-31G Freq Test ------------------------ 1/10=4,30=1,38=1/1,3; 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=-5,116=1/1,2,3; 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; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0 -1.6703 1.3621 1.4982 C 0 0.6353 -2.3396 -0.8829 C 0 -0.5896 -1.9205 -0.1489 C 0 -0.6419 -0.4306 0.0853 C 0 0.671 0.3227 0.1861 C 0 -1.8148 0.001 0.921 C 0 1.9521 -0.4627 0.0472 C 0 1.7868 -1.679 -0.7943 C 0 -0.5207 2.0221 1.5863 C 0 0.7877 1.4949 1.1202 C 0 -0.1857 0.4541 -1.0525 Cl 0 -1.0509 1.9939 -1.2879 H 0 -2.5996 1.8084 1.8696 H 0 0.5454 -3.2457 -1.4903 H 0 -0.6228 -2.466 0.8204 H 0 -1.5045 -2.2386 -0.6937 H 0 -1.9855 -0.7156 1.7555 H 0 -2.7352 -0.0528 0.298 H 0 2.3242 -0.7758 1.048 H 0 2.7451 0.198 -0.365 H 0 2.68 -2.0208 -1.3267 H 0 -0.4847 3.0226 2.0316 H 0 1.3932 1.2243 2.0142 H 0 1.3634 2.3 0.6113 H 0 0.1151 0.0606 -2.0313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670300 1.362100 1.498200 2 6 0 0.635300 -2.339600 -0.882900 3 6 0 -0.589600 -1.920500 -0.148900 4 6 0 -0.641900 -0.430600 0.085300 5 6 0 0.671000 0.322700 0.186100 6 6 0 -1.814800 0.001000 0.921000 7 6 0 1.952100 -0.462700 0.047200 8 6 0 1.786800 -1.679000 -0.794300 9 6 0 -0.520700 2.022100 1.586300 10 6 0 0.787700 1.494900 1.120200 11 6 0 -0.185700 0.454100 -1.052500 12 17 0 -1.050900 1.993900 -1.287900 13 1 0 -2.599600 1.808400 1.869600 14 1 0 0.545400 -3.245700 -1.490300 15 1 0 -0.622800 -2.466000 0.820400 16 1 0 -1.504500 -2.238600 -0.693700 17 1 0 -1.985500 -0.715600 1.755500 18 1 0 -2.735200 -0.052800 0.298000 19 1 0 2.324200 -0.775800 1.048000 20 1 0 2.745100 0.198000 -0.365000 21 1 0 2.680000 -2.020800 -1.326700 22 1 0 -0.484700 3.022600 2.031600 23 1 0 1.393200 1.224300 2.014200 24 1 0 1.363400 2.300000 0.611300 25 1 0 0.115100 0.060600 -2.031300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.968703 0.000000 3 C 3.828357 1.488214 0.000000 4 C 2.503531 2.492575 1.509101 0.000000 5 C 2.878132 2.869125 2.594857 1.517013 0.000000 6 C 1.485474 3.838679 2.517531 1.503452 2.612043 7 C 4.307793 2.474228 2.936643 2.594478 1.509094 8 C 5.143480 1.330487 2.474296 2.868934 2.492588 9 C 1.328511 5.143706 4.308104 2.878094 2.503731 10 C 2.490438 4.328860 3.895193 2.611958 1.503401 11 C 3.087810 2.916773 2.572616 1.511754 1.511731 12 Cl 2.923214 4.667603 4.102761 2.816231 2.816119 13 H 1.095774 5.936896 4.692455 3.468348 3.967153 14 H 5.922185 1.094547 2.200848 3.437584 3.944562 15 H 4.026291 2.121326 1.112751 2.164160 3.138965 16 H 4.218644 2.150521 1.111322 2.149368 3.473774 17 H 2.117166 4.057970 2.650860 2.162419 3.255469 18 H 2.139260 4.240784 2.879518 2.137728 3.428662 19 H 4.552947 3.004368 3.351587 3.137468 2.163942 20 H 4.931775 3.340493 3.956636 3.474144 2.149687 21 H 6.192672 2.116457 3.476716 3.944300 3.437534 22 H 2.108891 6.204990 5.403686 3.967037 3.468569 23 H 3.109707 4.654996 4.301193 3.255915 2.162500 24 H 3.296905 4.928352 4.712190 3.428422 2.137739 25 H 4.164004 2.711160 2.822196 2.300939 2.300996 6 7 8 9 10 6 C 0.000000 7 C 3.894622 0.000000 8 C 4.328531 1.488231 0.000000 9 C 2.490414 3.828551 4.968899 0.000000 10 C 3.007395 2.517807 3.838900 1.485631 0.000000 11 C 2.598840 2.572946 2.916769 3.087736 2.598345 12 Cl 3.071552 4.103095 4.667588 2.922830 3.070569 13 H 2.186881 5.403426 6.204742 2.108969 3.483344 14 H 4.682518 3.476751 2.116610 6.192879 5.417260 15 H 2.741728 3.352784 3.005461 4.554127 4.215225 16 H 2.778372 3.956114 3.340049 4.931514 4.741670 17 H 1.113124 4.299644 4.654016 3.109545 3.602854 18 H 1.112726 4.711868 4.928096 3.296807 3.934744 19 H 4.213178 1.112695 2.120999 4.026347 2.742649 20 H 4.741866 1.111433 2.150759 4.219048 2.778342 21 H 5.416923 2.201162 1.094570 5.922423 4.682763 22 H 3.483198 4.692883 5.937210 1.095714 2.187126 23 H 3.603167 2.650929 4.058540 2.117214 1.113144 24 H 3.934752 2.880501 4.241158 2.139553 1.112922 25 H 3.527625 2.822866 2.711265 4.163983 3.527259 11 12 13 14 15 11 C 0.000000 12 Cl 1.781844 0.000000 13 H 4.024886 3.521745 0.000000 14 H 3.796669 5.481108 6.835487 0.000000 15 H 3.496540 4.951657 4.824837 2.704063 0.000000 16 H 3.019703 4.298009 4.914057 2.418866 1.766806 17 H 3.534451 4.180568 2.600137 4.831364 2.407335 18 H 2.929291 3.088839 2.439750 4.914770 3.249411 19 H 3.496334 4.951663 5.621114 3.963269 3.404906 20 H 3.021230 4.299607 6.012707 4.238402 4.454752 21 H 3.796387 5.480779 7.263145 2.466508 3.964433 22 H 4.024707 3.521063 2.444039 7.263365 5.622349 23 H 3.534230 4.179686 4.037887 5.742925 4.371239 24 H 2.928359 3.086989 4.186927 5.986705 5.167540 25 H 1.096983 2.376941 5.063736 3.377789 3.880773 16 17 18 19 20 16 H 0.000000 17 H 2.923948 0.000000 18 H 2.697372 1.767954 0.000000 19 H 4.453341 4.367802 5.165536 0.000000 20 H 4.909599 5.264006 5.525953 1.766922 0.000000 21 H 4.237708 5.741985 5.986407 2.704777 2.419128 22 H 6.012277 4.037669 4.186670 4.825477 4.914638 23 H 5.265080 3.904581 4.649733 2.408465 2.922588 24 H 5.525103 4.649534 4.736280 3.251829 2.698270 25 H 3.114257 4.399416 3.682758 3.880950 3.116462 21 22 23 24 25 21 H 0.000000 22 H 6.835890 0.000000 23 H 4.831991 2.600133 0.000000 24 H 4.915139 2.440262 1.768091 0.000000 25 H 3.377484 5.063631 4.399296 3.681915 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 -2.036783 0.665395 -1.127640 2 6 0 2.753288 0.664868 0.192675 3 6 0 1.624913 1.468591 -0.350997 4 6 0 0.298732 0.758536 -0.230777 5 6 0 0.298545 -0.758477 -0.231828 6 6 0 -0.837565 1.504360 -0.873384 7 6 0 1.624788 -1.468051 -0.354086 8 6 0 2.753158 -0.665618 0.191546 9 6 0 -2.037241 -0.663116 -1.128310 10 6 0 -0.838355 -1.503034 -0.874719 11 6 0 0.046595 -0.000851 1.051860 12 17 0 -1.617993 -0.001272 1.687560 13 1 0 -2.957668 1.223616 -1.330321 14 1 0 3.605950 1.232600 0.578268 15 1 0 1.842371 1.704507 -1.416487 16 1 0 1.560879 2.454206 0.158415 17 1 0 -0.514443 1.953113 -1.839437 18 1 0 -1.107503 2.368618 -0.226584 19 1 0 1.842224 -1.700398 -1.420307 20 1 0 1.561126 -2.455390 0.152265 21 1 0 3.605599 -1.233908 0.576870 22 1 0 -2.958501 -1.220423 -1.331479 23 1 0 -0.515859 -1.951467 -1.841153 24 1 0 -1.108737 -2.367661 -0.228259 25 1 0 0.749997 -0.001411 1.893643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3696948 0.7230531 0.7222116 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 825.2461452770 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=47627966. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -886.989865643 A.U. after 14 cycles Convg = 0.6977D-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 5.02D+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 7.85D-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 4.67D-05. 37 vectors produced by pass 5 Test12= 5.54D-15 1.28D-09 XBig12= 6.72D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 5.54D-15 1.28D-09 XBig12= 3.48D-14 2.53D-08. Inverted reduced A of dimension 415 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 -- -101.49994 -10.23416 -10.20317 -10.20301 -10.18963 Alpha occ. eigenvalues -- -10.18960 -10.18488 -10.18485 -10.18336 -10.18254 Alpha occ. eigenvalues -- -10.17005 -10.16920 -9.43476 -7.19830 -7.18740 Alpha occ. eigenvalues -- -7.18678 -0.92525 -0.83191 -0.80850 -0.78165 Alpha occ. eigenvalues -- -0.77349 -0.72274 -0.67796 -0.64734 -0.59068 Alpha occ. eigenvalues -- -0.56830 -0.51306 -0.50991 -0.48393 -0.48156 Alpha occ. eigenvalues -- -0.47368 -0.44506 -0.44471 -0.42533 -0.40274 Alpha occ. eigenvalues -- -0.39485 -0.38999 -0.38279 -0.37673 -0.36337 Alpha occ. eigenvalues -- -0.35987 -0.33444 -0.30428 -0.29850 -0.27913 Alpha occ. eigenvalues -- -0.25828 -0.24457 -0.21785 Alpha virt. eigenvalues -- 0.01558 0.03918 0.04818 0.08321 0.10251 Alpha virt. eigenvalues -- 0.10866 0.12045 0.12174 0.13166 0.15744 Alpha virt. eigenvalues -- 0.16055 0.16463 0.17320 0.18778 0.18828 Alpha virt. eigenvalues -- 0.20462 0.20955 0.21682 0.23192 0.24293 Alpha virt. eigenvalues -- 0.26048 0.27662 0.28766 0.28871 0.31245 Alpha virt. eigenvalues -- 0.32732 0.42523 0.42776 0.45089 0.47192 Alpha virt. eigenvalues -- 0.49369 0.50557 0.51263 0.52589 0.54133 Alpha virt. eigenvalues -- 0.54493 0.55855 0.58111 0.59700 0.61199 Alpha virt. eigenvalues -- 0.62093 0.63032 0.64283 0.64882 0.66946 Alpha virt. eigenvalues -- 0.67283 0.69472 0.69898 0.70271 0.73030 Alpha virt. eigenvalues -- 0.73282 0.74879 0.75779 0.76874 0.80861 Alpha virt. eigenvalues -- 0.83086 0.83582 0.85409 0.85453 0.87654 Alpha virt. eigenvalues -- 0.88020 0.88496 0.93300 0.93489 0.93983 Alpha virt. eigenvalues -- 0.94493 0.94646 0.96904 0.97649 0.97887 Alpha virt. eigenvalues -- 0.99130 1.02108 1.04333 1.06189 1.07193 Alpha virt. eigenvalues -- 1.16168 1.17472 1.19520 1.21651 1.24701 Alpha virt. eigenvalues -- 1.28101 1.34626 1.36894 1.46707 1.51429 Alpha virt. eigenvalues -- 1.55726 1.55756 1.67103 1.69359 2.12588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931947 -0.000227 0.004176 -0.042732 -0.005671 0.341453 2 C -0.000227 4.961981 0.343647 -0.043127 -0.014894 0.004577 3 C 0.004176 0.343647 5.128855 0.308354 -0.032125 -0.026688 4 C -0.042732 -0.043127 0.308354 5.499328 0.211636 0.321911 5 C -0.005671 -0.014894 -0.032125 0.211636 5.499271 -0.031351 6 C 0.341453 0.004577 -0.026688 0.321911 -0.031351 5.141710 7 C 0.000577 -0.059007 -0.025096 -0.032126 0.308373 0.002251 8 C -0.000007 0.662497 -0.059012 -0.014919 -0.043163 0.000651 9 C 0.694041 -0.000007 0.000578 -0.005648 -0.042698 -0.055555 10 C -0.055547 0.000649 0.002256 -0.031376 0.321866 -0.029686 11 C -0.006818 -0.004452 -0.029407 -0.002155 -0.002186 -0.035158 12 Cl -0.024633 0.000189 0.002748 -0.060554 -0.060576 -0.005943 13 H 0.361236 0.000003 -0.000151 0.005053 0.000070 -0.049677 14 H 0.000002 0.362639 -0.046513 0.004758 -0.000081 -0.000154 15 H 0.000155 -0.042609 0.367764 -0.036964 -0.007709 -0.007325 16 H 0.000029 -0.033616 0.363111 -0.040579 0.007331 -0.002120 17 H -0.040555 0.000340 -0.004772 -0.041501 -0.003930 0.369153 18 H -0.037153 -0.000115 -0.003048 -0.037638 0.006689 0.359781 19 H -0.000020 -0.006649 0.002739 -0.007733 -0.036942 0.000280 20 H -0.000015 0.004331 0.000091 0.007329 -0.040579 -0.000133 21 H 0.000000 -0.036140 0.005747 -0.000083 0.004754 0.000004 22 H -0.034093 0.000000 0.000003 0.000070 0.005049 0.006173 23 H -0.003035 -0.000025 0.000148 -0.003919 -0.041523 0.001511 24 H 0.002119 -0.000010 -0.000169 0.006688 -0.037615 0.000314 25 H -0.000227 0.006926 -0.005981 -0.027185 -0.027173 0.001039 7 8 9 10 11 12 1 C 0.000577 -0.000007 0.694041 -0.055547 -0.006818 -0.024633 2 C -0.059007 0.662497 -0.000007 0.000649 -0.004452 0.000189 3 C -0.025096 -0.059012 0.000578 0.002256 -0.029407 0.002748 4 C -0.032126 -0.014919 -0.005648 -0.031376 -0.002155 -0.060554 5 C 0.308373 -0.043163 -0.042698 0.321866 -0.002186 -0.060576 6 C 0.002251 0.000651 -0.055555 -0.029686 -0.035158 -0.005943 7 C 5.128742 0.343658 0.004168 -0.026649 -0.029415 0.002746 8 C 0.343658 4.962018 -0.000227 0.004578 -0.004415 0.000189 9 C 0.004168 -0.000227 4.931949 0.341443 -0.006841 -0.024650 10 C -0.026649 0.004578 0.341443 5.141842 -0.035171 -0.005951 11 C -0.029415 -0.004415 -0.006841 -0.035171 5.957363 0.227116 12 Cl 0.002746 0.000189 -0.024650 -0.005951 0.227116 16.936104 13 H 0.000003 0.000000 -0.034092 0.006172 0.000219 0.000380 14 H 0.005743 -0.036124 0.000000 0.000004 0.000310 0.000004 15 H 0.002731 -0.006613 -0.000020 0.000279 0.007464 -0.000129 16 H 0.000091 0.004319 -0.000015 -0.000134 -0.009971 0.000274 17 H 0.000149 -0.000024 -0.003045 0.001512 0.006739 0.000169 18 H -0.000169 -0.000010 0.002126 0.000313 -0.013478 0.005897 19 H 0.367801 -0.042658 0.000153 -0.007320 0.007469 -0.000129 20 H 0.363081 -0.033587 0.000030 -0.002118 -0.009944 0.000272 21 H -0.046484 0.362656 0.000002 -0.000154 0.000312 0.000004 22 H -0.000151 0.000003 0.361246 -0.049653 0.000218 0.000381 23 H -0.004762 0.000341 -0.040552 0.369138 0.006742 0.000172 24 H -0.003046 -0.000117 -0.037152 0.359757 -0.013501 0.005907 25 H -0.005974 0.006922 -0.000227 0.001040 0.375954 -0.044318 13 14 15 16 17 18 1 C 0.361236 0.000002 0.000155 0.000029 -0.040555 -0.037153 2 C 0.000003 0.362639 -0.042609 -0.033616 0.000340 -0.000115 3 C -0.000151 -0.046513 0.367764 0.363111 -0.004772 -0.003048 4 C 0.005053 0.004758 -0.036964 -0.040579 -0.041501 -0.037638 5 C 0.000070 -0.000081 -0.007709 0.007331 -0.003930 0.006689 6 C -0.049677 -0.000154 -0.007325 -0.002120 0.369153 0.359781 7 C 0.000003 0.005743 0.002731 0.000091 0.000149 -0.000169 8 C 0.000000 -0.036124 -0.006613 0.004319 -0.000024 -0.000010 9 C -0.034092 0.000000 -0.000020 -0.000015 -0.003045 0.002126 10 C 0.006172 0.000004 0.000279 -0.000134 0.001512 0.000313 11 C 0.000219 0.000310 0.007464 -0.009971 0.006739 -0.013478 12 Cl 0.000380 0.000004 -0.000129 0.000274 0.000169 0.005897 13 H 0.609493 0.000000 -0.000005 0.000003 0.000987 -0.003643 14 H 0.000000 0.599641 0.002481 -0.005427 -0.000001 0.000003 15 H -0.000005 0.002481 0.609214 -0.042986 0.006356 -0.000438 16 H 0.000003 -0.005427 -0.042986 0.620092 -0.000928 0.003822 17 H 0.000987 -0.000001 0.006356 -0.000928 0.607106 -0.042593 18 H -0.003643 0.000003 -0.000438 0.003822 -0.042593 0.613717 19 H 0.000000 -0.000156 0.000673 -0.000078 -0.000014 -0.000003 20 H 0.000000 -0.000141 -0.000078 0.000027 -0.000003 0.000005 21 H 0.000000 -0.007146 -0.000156 -0.000141 0.000000 0.000000 22 H -0.008126 0.000000 0.000000 0.000000 -0.000146 -0.000135 23 H -0.000146 0.000000 -0.000014 -0.000003 0.000196 -0.000047 24 H -0.000135 0.000000 -0.000003 0.000005 -0.000047 0.000056 25 H 0.000006 -0.000139 0.000183 0.000803 -0.000052 0.000387 19 20 21 22 23 24 1 C -0.000020 -0.000015 0.000000 -0.034093 -0.003035 0.002119 2 C -0.006649 0.004331 -0.036140 0.000000 -0.000025 -0.000010 3 C 0.002739 0.000091 0.005747 0.000003 0.000148 -0.000169 4 C -0.007733 0.007329 -0.000083 0.000070 -0.003919 0.006688 5 C -0.036942 -0.040579 0.004754 0.005049 -0.041523 -0.037615 6 C 0.000280 -0.000133 0.000004 0.006173 0.001511 0.000314 7 C 0.367801 0.363081 -0.046484 -0.000151 -0.004762 -0.003046 8 C -0.042658 -0.033587 0.362656 0.000003 0.000341 -0.000117 9 C 0.000153 0.000030 0.000002 0.361246 -0.040552 -0.037152 10 C -0.007320 -0.002118 -0.000154 -0.049653 0.369138 0.359757 11 C 0.007469 -0.009944 0.000312 0.000218 0.006742 -0.013501 12 Cl -0.000129 0.000272 0.000004 0.000381 0.000172 0.005907 13 H 0.000000 0.000000 0.000000 -0.008126 -0.000146 -0.000135 14 H -0.000156 -0.000141 -0.007146 0.000000 0.000000 0.000000 15 H 0.000673 -0.000078 -0.000156 0.000000 -0.000014 -0.000003 16 H -0.000078 0.000027 -0.000141 0.000000 -0.000003 0.000005 17 H -0.000014 -0.000003 0.000000 -0.000146 0.000196 -0.000047 18 H -0.000003 0.000005 0.000000 -0.000135 -0.000047 0.000056 19 H 0.609190 -0.042976 0.002486 -0.000005 0.006341 -0.000435 20 H -0.042976 0.620122 -0.005432 0.000003 -0.000929 0.003818 21 H 0.002486 -0.005432 0.599592 0.000000 -0.000001 0.000003 22 H -0.000005 0.000003 0.000000 0.609437 0.000983 -0.003632 23 H 0.006341 -0.000929 -0.000001 0.000983 0.607103 -0.042567 24 H -0.000435 0.003818 0.000003 -0.003632 -0.042567 0.613676 25 H 0.000183 0.000801 -0.000140 0.000006 -0.000052 0.000387 25 1 C -0.000227 2 C 0.006926 3 C -0.005981 4 C -0.027185 5 C -0.027173 6 C 0.001039 7 C -0.005974 8 C 0.006922 9 C -0.000227 10 C 0.001040 11 C 0.375954 12 Cl -0.044318 13 H 0.000006 14 H -0.000139 15 H 0.000183 16 H 0.000803 17 H -0.000052 18 H 0.000387 19 H 0.000183 20 H 0.000801 21 H -0.000140 22 H 0.000006 23 H -0.000052 24 H 0.000387 25 H 0.522186 Mulliken atomic charges: 1 1 C -0.085000 2 C -0.106898 3 C -0.297252 4 C 0.063114 5 C 0.063177 6 C -0.307016 7 C -0.297235 8 C -0.106954 9 C -0.085008 10 C -0.307091 11 C -0.386994 12 Cl 0.044332 13 H 0.112352 14 H 0.120298 15 H 0.147745 16 H 0.136094 17 H 0.144904 18 H 0.145675 19 H 0.147801 20 H 0.136027 21 H 0.120316 22 H 0.112369 23 H 0.144899 24 H 0.145700 25 H 0.194647 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027352 2 C 0.013400 3 C -0.013413 4 C 0.063114 5 C 0.063177 6 C -0.016437 7 C -0.013407 8 C 0.013361 9 C 0.027361 10 C -0.016493 11 C -0.192347 12 Cl 0.044332 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.011336 2 C -0.000353 3 C 0.119225 4 C -0.019300 5 C -0.019117 6 C 0.111071 7 C 0.119284 8 C -0.000391 9 C 0.011360 10 C 0.111090 11 C 0.253217 12 Cl -0.323283 13 H -0.010311 14 H -0.006381 15 H -0.047423 16 H -0.046970 17 H -0.034799 18 H -0.043708 19 H -0.047455 20 H -0.046999 21 H -0.006341 22 H -0.010250 23 H -0.034781 24 H -0.043732 25 H 0.005013 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001025 2 C -0.006734 3 C 0.024831 4 C -0.019300 5 C -0.019117 6 C 0.032564 7 C 0.024829 8 C -0.006732 9 C 0.001110 10 C 0.032576 11 C 0.258231 12 Cl -0.323283 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): = 1957.2498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9040 Y= 0.0015 Z= -1.4700 Tot= 2.4054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8044 YY= -74.1269 ZZ= -81.8546 XY= -0.0007 XZ= 3.7786 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5424 YY= 4.1351 ZZ= -3.5927 XY= -0.0007 XZ= 3.7786 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7193 YYY= 0.0073 ZZZ= 3.9548 XYY= -0.4475 XXY= -0.0013 XXZ= 1.0396 XZZ= 4.9878 YZZ= -0.0017 YYZ= -1.1211 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.3089 YYYY= -619.9836 ZZZZ= -571.0840 XXXY= 0.0076 XXXZ= 16.6245 YYYX= -0.0066 YYYZ= -0.0084 ZZZX= -12.3488 ZZZY= 0.0106 XXYY= -328.8598 XXZZ= -347.9405 YYZZ= -194.6258 XXYZ= 0.0142 YYXZ= 2.5144 ZZXY= 0.0126 N-N= 8.252461452770D+02 E-N=-3.734332940399D+03 KE= 8.842889996658D+02 Exact polarizability: 117.294 0.005 121.548 0.835 0.020 85.953 Approx polarizability: 148.931 0.019 200.664 -3.960 0.044 124.682 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 --- -70.0505 -68.2972 -65.3057 -0.0009 -0.0002 0.0029 Low frequencies --- 121.8767 158.2777 166.1358 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 -- 121.6547 155.6600 165.9515 Red. masses -- 2.8598 5.6566 2.0743 Frc consts -- 0.0249 0.0808 0.0337 IR Inten -- 0.2183 0.0826 0.1315 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 -0.07 0.00 0.18 -0.03 -0.01 0.08 0.03 0.00 -0.05 3 6 0.02 -0.03 -0.08 -0.04 0.00 0.14 -0.01 0.05 0.11 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 -0.06 0.01 0.00 -0.02 6 6 0.00 -0.01 -0.10 -0.07 -0.08 0.16 0.05 -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 -0.05 0.00 0.08 0.03 -0.13 -0.08 -0.03 0.00 0.09 10 6 0.00 0.01 -0.10 0.07 -0.08 -0.15 0.05 0.03 -0.12 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 -0.16 0.01 0.37 -0.04 -0.02 0.14 0.10 -0.02 -0.17 15 1 0.13 -0.19 -0.09 -0.02 0.13 0.17 -0.01 0.23 0.15 16 1 -0.01 0.03 -0.21 -0.10 -0.05 0.25 -0.03 -0.03 0.27 17 1 -0.04 -0.13 -0.16 -0.12 0.03 0.19 0.05 -0.23 -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 -0.08 0.00 0.23 0.06 -0.15 -0.15 -0.06 -0.01 0.26 23 1 -0.04 0.12 -0.16 0.11 0.02 -0.18 0.05 0.22 -0.21 24 1 0.08 -0.06 -0.17 0.11 -0.16 -0.23 0.13 -0.10 -0.26 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 -- 180.4956 244.7450 288.6199 Red. masses -- 2.7787 5.1851 3.8274 Frc consts -- 0.0533 0.1830 0.1878 IR Inten -- 0.0048 0.7261 1.9573 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 -0.02 -0.02 0.11 0.08 0.00 -0.02 0.04 0.00 -0.05 3 6 0.00 0.04 0.17 0.07 -0.06 -0.10 0.02 -0.08 -0.11 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 -0.03 -0.02 0.09 -0.01 0.00 0.23 0.06 0.00 -0.07 10 6 -0.05 -0.03 0.15 0.03 0.01 0.08 0.08 0.02 -0.09 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 -0.03 -0.06 0.19 0.04 0.02 0.03 0.01 0.03 -0.03 15 1 0.07 0.20 0.22 0.02 -0.25 -0.16 -0.07 -0.32 -0.18 16 1 -0.05 -0.03 0.30 0.12 0.02 -0.27 0.09 0.03 -0.32 17 1 0.11 -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 -0.05 -0.01 0.16 -0.05 0.00 0.39 0.07 0.00 -0.07 23 1 -0.12 -0.16 0.19 -0.02 0.07 0.04 0.18 0.18 -0.12 24 1 -0.04 0.06 0.28 0.10 -0.03 0.06 0.08 -0.08 -0.23 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 -- 313.1299 408.0930 417.1069 Red. masses -- 3.7736 2.2663 2.7802 Frc consts -- 0.2180 0.2224 0.2850 IR Inten -- 0.0989 0.1309 0.0816 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 0.08 2 6 -0.03 0.16 -0.01 0.04 0.01 -0.04 -0.12 -0.01 0.19 3 6 -0.10 -0.01 -0.02 0.02 0.03 0.02 -0.05 -0.07 -0.04 4 6 0.01 -0.17 0.02 0.03 0.00 0.00 -0.04 -0.02 -0.04 5 6 -0.01 -0.17 -0.02 -0.03 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 0.05 -0.07 0.04 8 6 0.03 0.16 0.01 -0.04 0.01 0.04 0.12 -0.01 -0.19 9 6 -0.06 0.12 0.03 0.04 0.00 -0.21 0.05 0.05 -0.07 10 6 -0.14 -0.05 0.01 -0.04 -0.04 0.04 0.03 0.03 0.02 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 -0.07 0.22 -0.02 0.06 -0.01 -0.07 -0.21 0.03 0.33 15 1 -0.14 -0.02 -0.03 0.00 0.12 0.03 0.08 -0.33 -0.07 16 1 -0.25 0.00 -0.06 0.01 -0.01 0.09 -0.09 0.04 -0.27 17 1 0.24 -0.12 -0.01 -0.02 -0.34 -0.20 -0.07 -0.03 -0.06 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 -0.33 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 -0.12 0.21 0.05 0.06 0.01 -0.36 0.08 0.02 -0.13 23 1 -0.24 -0.12 0.01 0.03 -0.33 0.20 0.06 -0.03 0.06 24 1 -0.25 0.01 0.04 -0.21 0.16 0.23 -0.07 0.06 0.03 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 -- 419.1311 458.1639 487.2760 Red. masses -- 3.9835 5.4230 3.1351 Frc consts -- 0.4123 0.6707 0.4386 IR Inten -- 0.2157 0.6192 0.5272 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 -0.06 0.00 -0.01 0.27 0.00 0.06 0.05 0.07 0.13 3 6 -0.07 -0.02 0.01 0.14 -0.10 0.05 0.14 0.07 -0.04 4 6 -0.03 -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 -0.13 -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 -0.06 0.00 -0.01 0.27 0.00 0.06 -0.05 0.07 -0.13 9 6 -0.09 0.00 -0.05 -0.24 0.00 -0.09 -0.08 -0.09 0.00 10 6 0.01 0.13 -0.04 -0.14 0.08 -0.02 -0.07 -0.05 -0.03 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 0.06 -0.09 -0.18 0.08 -0.17 0.12 -0.02 -0.01 14 1 -0.05 0.00 -0.02 0.27 0.09 -0.07 0.07 -0.03 0.22 15 1 -0.15 -0.13 -0.03 0.18 -0.12 0.05 0.17 -0.25 -0.11 16 1 -0.02 0.04 -0.09 0.15 -0.08 0.02 0.15 0.20 -0.31 17 1 0.17 -0.39 -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 0.12 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 -0.02 0.27 -0.09 -0.07 -0.07 -0.03 -0.22 22 1 -0.04 -0.06 -0.08 -0.18 -0.08 -0.17 -0.12 -0.02 0.01 23 1 0.18 0.40 -0.11 -0.18 0.03 -0.01 -0.09 -0.09 -0.02 24 1 0.03 -0.07 -0.30 -0.16 0.10 0.01 0.03 -0.01 0.05 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 -- 548.7041 577.3052 692.5229 Red. masses -- 2.8772 4.2158 3.5358 Frc consts -- 0.5104 0.8278 0.9991 IR Inten -- 0.6508 2.7679 2.3193 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 0.04 0.05 0.04 -0.08 0.01 -0.03 0.03 0.01 -0.02 3 6 0.06 0.02 0.00 0.09 0.21 -0.08 0.09 0.14 -0.02 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 -0.09 0.19 -0.05 7 6 -0.06 0.02 0.00 0.09 -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 -0.05 -0.02 -0.02 -0.09 0.01 -0.03 -0.01 -0.01 -0.01 10 6 -0.06 -0.05 -0.05 0.01 0.17 0.04 -0.08 -0.19 -0.05 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 0.05 0.01 0.07 -0.14 -0.12 0.32 -0.03 -0.08 0.25 15 1 0.17 0.19 0.06 0.08 0.29 -0.05 0.02 0.06 -0.05 16 1 -0.13 -0.06 0.12 0.09 0.15 0.03 0.26 0.18 -0.06 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 0.01 -0.06 -0.05 20 1 0.13 -0.06 -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 -0.09 0.05 -0.04 0.01 -0.11 -0.15 -0.10 0.10 0.06 23 1 0.09 0.21 -0.13 -0.05 0.10 0.05 -0.02 -0.04 -0.10 24 1 -0.08 -0.23 -0.30 0.05 0.19 0.09 -0.19 -0.29 -0.22 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 -- 700.7327 738.1219 758.6286 Red. masses -- 4.3625 1.1927 1.2765 Frc consts -- 1.2621 0.3829 0.4329 IR Inten -- 2.4119 24.6292 33.7777 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 -0.10 -0.05 -0.05 0.01 0.00 0.00 0.05 0.00 -0.06 3 6 -0.12 -0.04 0.03 0.00 0.00 0.00 -0.01 -0.06 -0.01 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 -0.17 -0.07 -0.04 0.00 0.00 0.07 0.01 0.00 0.00 10 6 -0.12 -0.05 -0.09 0.00 -0.01 0.03 0.00 -0.01 0.00 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 0.14 0.00 -0.60 -0.01 -0.01 0.04 14 1 -0.16 0.07 -0.09 -0.01 0.01 0.03 -0.25 0.04 0.54 15 1 -0.27 -0.14 -0.02 0.00 0.02 0.00 -0.11 0.21 0.03 16 1 0.02 0.00 -0.03 0.00 -0.01 0.02 -0.04 -0.17 0.21 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 -0.01 0.12 0.16 -0.12 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 -0.26 0.09 -0.04 0.14 0.00 -0.60 -0.01 0.01 0.04 23 1 -0.20 -0.11 -0.09 -0.07 0.21 -0.10 0.02 0.00 0.00 24 1 0.00 -0.01 0.00 0.12 -0.16 -0.12 0.01 -0.01 -0.01 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 -- 818.6277 822.6605 891.0028 Red. masses -- 3.8145 3.3863 4.0445 Frc consts -- 1.5061 1.3503 1.8918 IR Inten -- 35.5503 0.0760 0.0386 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 -0.03 0.00 0.05 -0.19 -0.10 -0.02 0.07 0.08 -0.01 3 6 -0.01 -0.05 -0.03 -0.02 0.09 -0.11 -0.03 -0.14 0.08 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 -0.01 -0.01 0.00 -0.09 -0.04 -0.04 -0.13 -0.13 -0.08 10 6 -0.03 -0.11 -0.04 -0.04 0.03 0.03 -0.04 0.20 0.11 11 6 0.36 0.00 0.19 0.00 -0.15 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 -0.10 0.12 0.03 0.06 0.10 -0.13 0.18 14 1 0.10 0.04 -0.29 -0.29 0.02 0.03 0.08 0.12 -0.10 15 1 0.19 0.17 0.06 0.13 0.37 -0.02 -0.03 -0.21 0.06 16 1 -0.19 -0.15 0.14 0.03 -0.04 0.17 -0.09 -0.08 -0.04 17 1 -0.03 0.01 -0.09 -0.09 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 0.15 -0.03 -0.04 -0.17 0.09 -0.08 0.04 21 1 0.10 -0.04 -0.29 0.29 0.02 -0.03 -0.08 0.12 0.10 22 1 -0.03 0.06 -0.10 -0.12 0.03 -0.06 -0.10 -0.13 -0.18 23 1 -0.03 -0.01 -0.09 0.09 0.12 0.03 0.14 0.40 0.07 24 1 0.04 -0.16 -0.09 0.02 -0.02 -0.03 0.12 0.03 -0.06 25 1 0.31 0.00 0.25 0.00 -0.41 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 960.7186 978.9311 998.2518 Red. masses -- 3.7189 3.3456 2.4500 Frc consts -- 2.0224 1.8890 1.4384 IR Inten -- 2.5163 9.9226 0.5044 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 0.13 0.04 0.05 0.07 0.04 0.04 0.10 0.05 0.03 3 6 -0.09 0.08 -0.02 -0.03 0.11 -0.05 -0.11 0.09 0.00 4 6 -0.08 0.03 -0.01 0.00 -0.09 -0.04 0.00 -0.03 -0.02 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 0.17 0.06 0.03 0.01 0.00 0.06 -0.09 -0.04 -0.04 10 6 -0.12 0.14 0.00 -0.01 -0.02 -0.10 0.09 -0.07 0.06 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 0.03 -0.06 -0.21 -0.08 0.12 0.06 14 1 0.07 0.14 0.06 0.11 0.03 -0.02 0.05 0.11 0.09 15 1 -0.13 0.01 -0.04 -0.01 0.10 -0.05 -0.21 -0.09 -0.06 16 1 -0.19 0.12 -0.10 -0.22 0.11 -0.08 -0.29 0.18 -0.19 17 1 -0.15 -0.20 -0.04 -0.19 0.30 -0.04 0.24 -0.04 0.05 18 1 -0.31 -0.10 -0.13 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 -0.18 21 1 0.07 -0.14 0.06 0.11 -0.03 -0.02 0.04 -0.12 0.09 22 1 0.11 0.17 0.09 0.03 0.06 -0.21 -0.08 -0.12 0.06 23 1 -0.15 0.20 -0.04 -0.19 -0.29 -0.04 0.24 0.05 0.05 24 1 -0.31 0.10 -0.13 0.02 0.16 0.16 0.30 -0.16 0.03 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 -- 1000.4825 1009.4705 1041.5717 Red. masses -- 1.8390 1.8295 1.3708 Frc consts -- 1.0845 1.0984 0.8762 IR Inten -- 0.3706 2.6136 1.2247 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 0.02 -0.05 -0.01 0.00 0.00 -0.06 -0.04 0.02 0.00 3 6 -0.03 0.10 0.04 -0.03 -0.01 0.11 0.02 -0.03 0.01 4 6 -0.05 0.01 -0.02 0.03 0.02 0.01 0.03 0.01 0.03 5 6 0.05 0.01 0.02 0.03 -0.02 0.01 -0.03 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 0.04 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 0.04 -0.03 -0.02 0.00 0.05 0.04 0.00 0.07 10 6 -0.01 -0.08 0.08 0.02 0.00 -0.10 -0.03 -0.02 0.04 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 0.56 14 1 0.11 -0.16 -0.05 -0.10 -0.03 0.18 -0.04 0.10 -0.12 15 1 -0.08 -0.21 -0.04 -0.14 -0.34 0.01 0.03 -0.01 0.02 16 1 0.07 0.23 -0.22 0.08 0.14 -0.18 0.06 -0.04 0.04 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 0.24 0.22 0.08 -0.14 -0.18 -0.06 -0.04 -0.03 21 1 -0.11 -0.16 0.05 -0.10 0.03 0.18 0.04 0.10 0.12 22 1 -0.06 0.15 -0.17 0.05 -0.02 -0.19 0.22 -0.07 -0.56 23 1 0.10 0.24 -0.03 -0.14 -0.29 -0.01 -0.12 0.14 -0.07 24 1 0.08 -0.27 -0.16 -0.05 0.20 0.16 0.00 -0.12 -0.08 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 -- 1043.0609 1062.8046 1080.7118 Red. masses -- 1.2779 1.7648 1.9074 Frc consts -- 0.8191 1.1745 1.3125 IR Inten -- 1.0899 0.7928 2.0866 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 0.06 -0.02 -0.05 0.00 -0.04 0.06 0.03 0.03 0.03 3 6 -0.01 0.02 -0.03 -0.03 0.08 -0.03 0.02 -0.06 -0.04 4 6 -0.02 -0.03 0.02 -0.03 -0.05 -0.02 -0.05 0.04 -0.01 5 6 0.02 -0.03 -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 -0.06 0.04 8 6 -0.06 -0.02 0.05 0.00 -0.04 -0.06 -0.03 0.03 -0.03 9 6 -0.01 -0.02 0.02 -0.03 -0.04 0.06 -0.10 0.05 0.04 10 6 -0.01 0.03 0.01 -0.01 0.08 -0.06 0.09 -0.06 -0.02 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 0.18 -0.10 -0.13 0.27 0.15 0.28 0.35 14 1 -0.17 -0.11 0.60 0.24 -0.18 -0.26 0.03 0.05 0.02 15 1 -0.15 0.08 -0.05 0.00 0.03 -0.03 0.07 0.16 0.02 16 1 -0.06 0.00 0.01 -0.12 0.09 -0.07 0.00 -0.16 0.14 17 1 0.06 0.03 0.01 0.14 -0.15 0.00 -0.14 -0.16 -0.05 18 1 0.01 0.03 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 0.17 -0.11 -0.60 -0.24 -0.18 0.26 -0.03 0.05 -0.02 22 1 0.06 -0.06 -0.18 0.10 -0.13 -0.27 -0.15 0.28 -0.35 23 1 -0.06 0.03 -0.01 -0.14 -0.15 0.00 0.14 -0.16 0.05 24 1 -0.01 0.03 0.00 -0.11 0.22 0.09 0.25 0.01 0.15 25 1 0.00 0.08 0.00 0.00 0.35 0.00 0.00 0.21 0.00 31 32 33 A A A Frequencies -- 1096.7884 1107.5575 1114.8514 Red. masses -- 2.1505 1.7254 1.6537 Frc consts -- 1.5242 1.2470 1.2110 IR Inten -- 2.7219 5.4424 0.4285 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 0.02 0.01 0.07 0.05 -0.02 0.09 0.02 -0.02 -0.04 3 6 -0.03 -0.03 -0.10 -0.05 0.00 -0.08 -0.06 0.02 0.07 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 -0.04 -0.01 0.04 0.00 0.01 -0.04 -0.04 0.01 0.04 10 6 0.07 0.01 -0.07 0.00 0.00 0.05 0.05 0.00 -0.04 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 -0.05 0.05 0.09 0.11 14 1 0.02 0.17 -0.16 0.25 -0.20 -0.09 0.01 -0.06 0.05 15 1 -0.16 0.32 -0.04 -0.21 0.21 -0.06 0.01 -0.22 0.02 16 1 0.00 -0.17 0.21 -0.28 -0.10 0.09 -0.14 0.12 -0.16 17 1 0.08 0.27 0.08 0.02 0.13 0.02 -0.14 -0.17 -0.07 18 1 -0.11 -0.18 0.11 -0.09 -0.10 0.05 0.00 0.10 -0.09 19 1 -0.15 -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 0.07 -0.13 -0.14 -0.03 0.03 0.05 -0.05 0.09 -0.11 23 1 0.08 -0.27 0.08 -0.02 0.13 -0.02 0.14 -0.17 0.07 24 1 -0.11 0.18 0.11 0.09 -0.10 -0.05 0.00 0.10 0.09 25 1 0.02 0.00 -0.08 0.00 -0.50 0.00 0.00 -0.72 0.00 34 35 36 A A A Frequencies -- 1188.2636 1231.3068 1256.4498 Red. masses -- 2.1870 4.0056 1.2351 Frc consts -- 1.8194 3.5780 1.1488 IR Inten -- 1.1744 6.3704 0.4427 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 0.00 0.02 0.02 0.08 -0.01 0.03 0.03 0.00 -0.03 3 6 -0.06 -0.04 0.00 -0.12 -0.08 -0.01 -0.02 0.00 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 0.01 8 6 0.00 -0.02 0.02 -0.08 -0.01 -0.03 -0.03 0.00 0.03 9 6 0.01 0.02 -0.03 0.08 -0.01 0.05 0.01 0.00 -0.03 10 6 -0.05 -0.04 0.01 -0.10 -0.07 -0.06 -0.01 -0.01 0.00 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 0.00 -0.02 -0.02 14 1 -0.10 0.21 -0.06 0.09 -0.05 0.06 0.00 0.01 0.02 15 1 -0.31 0.00 -0.03 -0.15 0.03 0.01 0.46 -0.01 0.08 16 1 -0.12 -0.06 0.02 -0.29 -0.08 -0.01 -0.16 0.01 -0.04 17 1 -0.34 -0.07 -0.15 -0.10 -0.04 0.00 0.44 0.01 0.17 18 1 -0.05 0.10 -0.09 0.38 -0.04 0.13 -0.12 -0.03 -0.02 19 1 -0.31 0.00 -0.03 0.14 0.03 -0.01 -0.45 -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 -0.06 -0.06 0.00 0.00 -0.02 22 1 -0.08 0.13 0.05 0.11 -0.06 0.03 0.01 -0.03 0.02 23 1 -0.34 0.07 -0.15 0.10 -0.04 0.00 -0.44 0.02 -0.17 24 1 -0.05 -0.10 -0.09 -0.38 -0.04 -0.13 0.11 -0.03 0.02 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 -- 1258.3844 1265.0057 1271.2240 Red. masses -- 1.1365 1.1044 1.0464 Frc consts -- 1.0604 1.0412 0.9963 IR Inten -- 1.2959 0.1975 0.0901 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 0.01 0.02 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 3 6 -0.02 0.00 0.02 0.00 0.02 0.00 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 0.00 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.02 10 6 0.02 0.00 0.01 0.00 0.01 0.01 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 0.00 0.06 0.22 0.42 0.10 14 1 -0.21 0.35 -0.02 -0.12 0.27 -0.10 0.18 -0.31 0.04 15 1 0.31 -0.04 0.06 -0.18 0.01 -0.03 -0.21 0.02 -0.04 16 1 -0.01 0.04 -0.05 0.41 0.01 0.06 -0.04 -0.02 0.01 17 1 -0.03 -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 0.32 0.04 0.07 -0.18 -0.01 -0.03 -0.21 -0.02 -0.04 20 1 -0.02 -0.04 -0.05 0.41 -0.01 0.06 -0.04 0.02 0.01 21 1 -0.21 -0.35 -0.02 -0.12 -0.27 -0.10 0.18 0.31 0.04 22 1 0.19 -0.36 0.05 -0.01 0.00 0.06 0.22 -0.42 0.10 23 1 -0.02 0.01 -0.01 -0.22 0.02 -0.08 -0.28 0.02 -0.11 24 1 -0.15 -0.01 -0.07 0.31 -0.01 0.10 -0.03 -0.03 -0.03 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 -- 1278.5095 1317.7648 1319.5031 Red. masses -- 1.5844 1.2406 1.1796 Frc consts -- 1.5259 1.2693 1.2101 IR Inten -- 2.9258 8.6056 3.3248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.02 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.02 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.00 -0.02 3 6 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 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 -0.09 -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 0.01 -0.01 0.01 -0.01 8 6 0.02 -0.02 0.03 0.00 -0.01 0.02 0.00 0.00 -0.02 9 6 0.02 0.02 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 10 6 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.00 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 0.01 0.01 0.02 -0.06 -0.09 0.04 14 1 -0.03 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.04 0.05 15 1 0.10 -0.04 0.02 0.40 0.01 0.07 0.36 0.03 0.07 16 1 -0.44 0.03 -0.09 -0.24 0.00 -0.02 -0.27 -0.01 -0.03 17 1 -0.02 0.02 -0.01 -0.37 0.01 -0.13 -0.34 0.02 -0.11 18 1 -0.41 0.00 -0.16 0.32 -0.01 0.14 0.26 0.00 0.10 19 1 -0.10 -0.04 -0.02 -0.39 0.01 -0.07 0.38 -0.03 0.07 20 1 0.44 0.03 0.09 0.23 0.00 0.02 -0.27 0.01 -0.03 21 1 0.03 -0.02 0.01 0.02 0.00 0.00 0.00 0.04 0.05 22 1 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.06 0.09 0.04 23 1 0.02 0.02 0.01 0.36 0.01 0.13 -0.35 -0.02 -0.12 24 1 0.41 0.00 0.16 -0.31 -0.01 -0.14 0.27 0.00 0.11 25 1 0.00 0.35 0.00 0.00 0.00 0.00 0.21 0.00 -0.20 43 44 45 A A A Frequencies -- 1335.7447 1414.7601 1432.0245 Red. masses -- 1.2504 2.2666 2.0567 Frc consts -- 1.3145 2.6729 2.4850 IR Inten -- 4.4749 6.6766 1.1778 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 0.02 -0.02 0.00 -0.04 0.03 -0.01 -0.01 0.01 0.00 3 6 -0.03 0.00 0.00 0.16 0.02 0.02 0.07 0.00 0.02 4 6 -0.05 0.05 -0.01 -0.06 -0.10 0.06 -0.08 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 0.16 -0.01 0.05 7 6 -0.03 0.00 0.00 0.16 -0.02 0.02 0.07 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 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.04 0.03 -0.01 10 6 0.00 0.02 0.00 -0.06 -0.01 -0.03 0.16 0.01 0.05 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 -0.19 -0.28 -0.03 14 1 0.08 -0.14 0.05 -0.16 0.27 -0.10 -0.05 0.08 -0.03 15 1 0.06 0.00 0.02 -0.21 -0.01 -0.05 -0.19 0.01 -0.03 16 1 0.08 0.00 0.01 -0.41 0.01 -0.04 -0.19 0.03 -0.06 17 1 -0.03 0.01 0.00 -0.01 0.01 -0.02 -0.31 -0.05 -0.12 18 1 0.26 -0.03 0.11 0.18 -0.02 0.10 -0.35 -0.06 -0.10 19 1 0.06 0.00 0.02 -0.21 0.01 -0.05 -0.20 -0.01 -0.03 20 1 0.08 0.00 0.01 -0.41 -0.01 -0.04 -0.20 -0.03 -0.07 21 1 0.08 0.14 0.05 -0.16 -0.27 -0.10 -0.05 -0.09 -0.03 22 1 -0.03 0.05 0.01 0.10 -0.15 0.02 -0.18 0.28 -0.03 23 1 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.30 0.05 -0.12 24 1 0.26 0.03 0.11 0.18 0.02 0.10 -0.34 0.06 -0.09 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 -- 1432.2774 1460.1202 1471.7739 Red. masses -- 1.5076 2.4541 1.4922 Frc consts -- 1.8222 3.0826 1.9044 IR Inten -- 1.5995 0.0065 0.0795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.05 0.00 -0.01 -0.06 -0.05 -0.01 2 6 0.02 0.02 0.01 -0.03 0.00 -0.01 -0.09 0.07 -0.04 3 6 -0.11 0.00 -0.03 0.11 0.00 0.02 0.02 -0.03 0.01 4 6 0.02 -0.03 0.01 -0.15 0.00 -0.04 0.00 0.01 0.00 5 6 -0.02 -0.02 -0.01 0.15 0.00 0.04 0.00 0.01 0.00 6 6 0.08 0.01 0.02 0.15 0.01 0.06 0.00 0.02 0.00 7 6 0.11 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 0.01 0.01 0.05 0.00 0.01 0.06 -0.05 0.01 10 6 -0.08 0.01 -0.02 -0.16 0.01 -0.06 0.00 0.02 0.00 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 -0.08 -0.09 -0.01 -0.07 -0.03 -0.01 0.17 0.35 0.04 14 1 0.11 -0.15 0.06 -0.04 0.03 -0.03 0.23 -0.50 0.10 15 1 0.28 0.00 0.05 -0.17 0.02 -0.04 0.01 -0.02 0.01 16 1 0.43 -0.02 0.08 -0.30 0.01 -0.06 0.00 -0.04 0.01 17 1 -0.22 -0.02 -0.09 -0.30 -0.08 -0.13 0.05 0.01 0.01 18 1 -0.28 -0.03 -0.09 -0.40 -0.06 -0.09 0.05 0.02 0.01 19 1 -0.28 0.00 -0.05 0.17 0.02 0.04 -0.01 -0.02 -0.01 20 1 -0.43 -0.02 -0.08 0.30 0.01 0.06 0.00 -0.04 -0.02 21 1 -0.11 -0.15 -0.06 0.04 0.03 0.03 -0.23 -0.50 -0.10 22 1 0.09 -0.10 0.01 0.07 -0.03 0.01 -0.17 0.35 -0.04 23 1 0.23 -0.02 0.09 0.30 -0.08 0.13 -0.05 0.01 -0.01 24 1 0.29 -0.03 0.09 0.40 -0.06 0.09 -0.05 0.02 -0.01 25 1 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1482.2652 1488.1233 1534.1477 Red. masses -- 1.5823 2.1957 1.0883 Frc consts -- 2.0482 2.8648 1.5091 IR Inten -- 0.0971 0.3689 1.4381 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 -0.06 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 0.01 0.05 -0.05 0.03 0.01 0.03 -0.01 4 6 0.00 0.02 -0.01 0.02 0.17 -0.07 -0.01 -0.01 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 -0.06 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 -0.09 0.08 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 10 6 0.03 -0.04 0.00 -0.05 0.06 0.00 -0.01 -0.04 -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 0.15 -0.33 0.06 -0.02 0.01 -0.01 0.00 0.01 0.00 15 1 -0.03 -0.02 0.00 -0.24 0.12 0.00 0.01 -0.25 -0.06 16 1 -0.07 -0.03 0.00 -0.30 0.04 -0.16 -0.05 -0.11 0.23 17 1 -0.01 -0.02 0.01 0.22 0.17 0.19 -0.11 0.45 0.19 18 1 0.02 -0.03 0.00 0.31 0.12 -0.06 0.09 0.31 -0.40 19 1 0.04 -0.02 0.00 -0.24 -0.12 0.00 0.00 -0.16 0.04 20 1 0.07 -0.03 0.00 -0.30 -0.04 -0.16 0.04 -0.07 -0.15 21 1 -0.15 -0.33 -0.07 -0.02 -0.01 -0.01 0.00 0.01 0.00 22 1 0.24 -0.52 0.06 0.02 -0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.02 -0.01 0.22 -0.17 0.19 0.08 0.34 -0.14 24 1 -0.02 -0.03 0.00 0.31 -0.12 -0.06 -0.08 0.24 0.30 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 -- 1534.4871 1543.7730 1554.0123 Red. masses -- 1.1047 1.0826 1.1580 Frc consts -- 1.5326 1.5201 1.6476 IR Inten -- 0.9609 3.8911 1.3559 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 0.00 0.03 -0.01 0.00 0.05 -0.02 -0.01 -0.03 0.02 4 6 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.06 0.02 5 6 -0.01 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 0.01 0.05 0.02 0.00 0.02 0.01 0.01 0.02 0.01 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 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 15 1 0.02 -0.26 -0.06 0.01 -0.43 -0.10 0.03 0.38 0.10 16 1 -0.03 -0.11 0.24 -0.08 -0.20 0.40 0.14 0.18 -0.34 17 1 -0.08 0.28 0.11 0.05 -0.19 -0.08 -0.11 0.25 0.08 18 1 0.04 0.19 -0.26 -0.04 -0.13 0.16 0.00 0.17 -0.24 19 1 0.03 0.32 -0.07 0.00 -0.43 0.10 0.03 -0.38 0.10 20 1 -0.04 0.14 0.30 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 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 -0.11 -0.41 0.16 -0.05 -0.19 0.08 -0.11 -0.25 0.09 24 1 0.06 -0.28 -0.36 0.04 -0.13 -0.17 0.00 -0.17 -0.24 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 -- 1784.4360 1800.4589 2900.1820 Red. masses -- 6.3442 6.4305 1.0613 Frc consts -- 11.9023 12.2817 5.2593 IR Inten -- 2.0884 1.8925 2.2568 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 -0.06 0.48 -0.03 -0.01 0.08 -0.01 0.00 0.00 0.00 3 6 0.01 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 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 0.00 0.02 -0.02 7 6 0.01 0.06 0.01 0.00 0.01 0.00 -0.01 0.02 0.02 8 6 -0.06 -0.48 -0.03 -0.01 -0.08 -0.01 0.00 0.00 0.00 9 6 -0.01 0.08 0.00 0.07 -0.48 0.02 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 -0.02 0.06 0.00 0.01 -0.04 -0.02 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 -0.01 0.01 0.00 14 1 0.34 -0.13 0.16 0.06 -0.03 0.03 -0.01 0.00 0.00 15 1 0.09 -0.09 0.01 0.01 -0.02 0.00 0.05 0.05 -0.27 16 1 0.19 -0.12 0.16 0.02 -0.03 0.03 -0.01 0.09 0.06 17 1 0.03 0.01 0.02 -0.10 -0.12 -0.07 -0.11 -0.13 0.30 18 1 0.04 0.02 0.00 -0.21 -0.13 0.02 0.05 -0.14 -0.12 19 1 0.09 0.09 0.01 0.01 0.02 0.00 0.07 -0.07 -0.39 20 1 0.19 0.12 0.16 0.02 0.03 0.03 -0.01 -0.14 0.09 21 1 0.34 0.13 0.16 0.06 0.03 0.03 -0.01 0.01 0.00 22 1 0.06 -0.02 0.01 -0.36 0.13 -0.08 -0.02 -0.02 -0.01 23 1 0.03 -0.01 0.02 -0.10 0.12 -0.07 -0.19 0.23 0.54 24 1 0.04 -0.02 0.00 -0.21 0.13 0.02 0.11 0.31 -0.26 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 -- 2900.9001 2908.2719 2908.4897 Red. masses -- 1.0611 1.0636 1.0633 Frc consts -- 5.2610 5.3005 5.2998 IR Inten -- 18.8018 107.0064 44.7910 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 -0.02 0.02 -0.01 -0.02 0.03 0.01 0.02 -0.04 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 0.01 0.04 -0.03 0.00 -0.02 0.00 0.00 0.03 0.00 7 6 0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.01 -0.02 -0.03 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 0.03 0.01 0.00 -0.03 0.00 0.00 -0.02 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 -0.02 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 14 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 15 1 0.07 0.07 -0.38 0.08 0.08 -0.44 -0.12 -0.12 0.62 16 1 -0.01 0.14 0.09 -0.01 0.15 0.09 0.01 -0.18 -0.11 17 1 -0.20 -0.24 0.55 0.05 0.05 -0.14 -0.10 -0.11 0.28 18 1 0.10 -0.30 -0.25 -0.05 0.15 0.12 0.10 -0.28 -0.22 19 1 -0.03 0.03 0.16 -0.13 0.13 0.66 -0.08 0.08 0.40 20 1 0.01 0.07 -0.04 0.02 0.22 -0.14 0.01 0.11 -0.07 21 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 22 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 23 1 0.11 -0.14 -0.33 -0.06 0.07 0.19 -0.05 0.06 0.16 24 1 -0.07 -0.21 0.17 0.09 0.26 -0.20 0.07 0.20 -0.16 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 -- 2917.5551 2918.7017 2931.4836 Red. masses -- 1.0953 1.0952 1.0933 Frc consts -- 5.4934 5.4971 5.5354 IR Inten -- 17.8552 27.7724 55.1492 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 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 -0.03 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 0.01 0.03 -0.03 -0.08 0.00 0.00 -0.01 7 6 0.00 -0.02 0.00 0.00 0.00 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 0.03 0.03 -0.08 0.00 0.00 -0.01 0.00 -0.01 0.01 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 0.02 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 15 1 0.00 0.00 0.01 -0.02 -0.01 0.08 -0.03 -0.05 0.18 16 1 0.00 0.02 0.01 0.02 -0.20 -0.11 -0.02 0.40 0.21 17 1 0.02 0.03 -0.07 -0.17 -0.25 0.49 -0.01 -0.02 0.04 18 1 0.03 -0.08 -0.06 -0.18 0.60 0.44 -0.02 0.06 0.05 19 1 -0.02 0.01 0.10 -0.01 0.00 0.03 0.06 -0.09 -0.31 20 1 0.02 0.20 -0.11 0.00 0.03 -0.02 0.04 0.70 -0.36 21 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 22 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.18 0.26 0.53 -0.02 0.03 0.07 0.02 -0.04 -0.07 24 1 -0.18 -0.57 0.41 -0.02 -0.08 0.06 0.04 0.11 -0.08 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 -- 2932.9740 3086.6769 3092.9943 Red. masses -- 1.0920 1.0833 1.0903 Frc consts -- 5.5348 6.0814 6.1456 IR Inten -- 31.6035 10.3518 2.9729 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 -0.05 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 0.00 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 0.05 0.03 0.01 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 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 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 -0.08 0.27 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.71 0.37 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.04 0.07 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.04 0.11 0.08 0.00 -0.02 -0.01 0.00 0.00 0.00 19 1 -0.03 0.05 0.16 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.40 0.21 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 0.00 0.00 0.00 -0.59 -0.35 -0.13 -0.01 -0.01 0.00 23 1 -0.01 0.02 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 -0.02 -0.06 0.05 0.00 -0.02 0.01 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 -- 3099.4627 3113.8740 3126.7670 Red. masses -- 1.0837 1.1000 1.1008 Frc consts -- 6.1340 6.2842 6.3406 IR Inten -- 8.8292 57.7684 54.7750 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 -0.05 -0.03 -0.02 0.00 0.00 0.00 -0.05 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 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 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 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 0.55 0.36 0.25 0.02 0.01 0.01 0.55 0.36 0.25 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.03 0.01 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 -0.55 0.36 -0.25 0.02 -0.01 0.01 0.55 -0.36 0.25 22 1 0.00 0.00 0.00 0.60 0.36 0.13 -0.02 -0.01 0.00 23 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 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 -- 1317.622872496.001032498.90903 X 0.99918 0.04053 0.00080 Y 0.00002 -0.02026 0.99979 Z -0.04054 0.99897 0.02025 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06573 0.03470 0.03466 Rotational constants (GHZ): 1.36969 0.72305 0.72221 Zero-point vibrational energy 563421.3 (Joules/Mol) 134.66092 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 175.03 223.96 238.77 259.69 352.13 (Kelvin) 415.26 450.52 587.15 600.12 603.04 659.19 701.08 789.46 830.61 996.38 1008.20 1061.99 1091.50 1177.82 1183.62 1281.95 1382.26 1408.46 1436.26 1439.47 1452.40 1498.59 1500.73 1529.14 1554.90 1578.03 1593.53 1604.02 1709.64 1771.57 1807.75 1810.53 1820.06 1829.01 1839.49 1895.97 1898.47 1921.84 2035.52 2060.36 2060.73 2100.78 2117.55 2132.65 2141.07 2207.29 2207.78 2221.14 2235.87 2567.40 2590.46 4172.71 4173.74 4184.35 4184.66 4197.71 4199.36 4217.75 4219.89 4441.03 4450.12 4459.43 4480.16 4498.71 Zero-point correction= 0.214596 (Hartree/Particle) Thermal correction to Energy= 0.224227 Thermal correction to Enthalpy= 0.225171 Thermal correction to Gibbs Free Energy= 0.179869 Sum of electronic and zero-point Energies= -886.775270 Sum of electronic and thermal Energies= -886.765639 Sum of electronic and thermal Enthalpies= -886.764695 Sum of electronic and thermal Free Energies= -886.809996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.704 39.324 95.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.487 Vibrational 138.927 33.362 23.388 Vibration 1 0.609 1.931 3.074 Vibration 2 0.620 1.896 2.602 Vibration 3 0.624 1.884 2.481 Vibration 4 0.629 1.866 2.323 Vibration 5 0.660 1.771 1.768 Vibration 6 0.685 1.695 1.482 Vibration 7 0.701 1.649 1.346 Vibration 8 0.773 1.453 0.933 Vibration 9 0.780 1.433 0.902 Vibration 10 0.782 1.429 0.895 Vibration 11 0.816 1.343 0.771 Vibration 12 0.843 1.278 0.691 Vibration 13 0.904 1.143 0.547 Vibration 14 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.184523D-82 -82.733949 -190.501959 Total V=0 0.939879D+16 15.973072 36.779357 Vib (Bot) 0.189318D-96 -96.722808 -222.712497 Vib (Bot) 1 0.167917D+01 0.225094 0.518298 Vib (Bot) 2 0.130048D+01 0.114102 0.262730 Vib (Bot) 3 0.121595D+01 0.084917 0.195529 Vib (Bot) 4 0.111258D+01 0.046333 0.106685 Vib (Bot) 5 0.799417D+00 -0.097227 -0.223872 Vib (Bot) 6 0.663076D+00 -0.178437 -0.410865 Vib (Bot) 7 0.602779D+00 -0.219842 -0.506204 Vib (Bot) 8 0.434152D+00 -0.362358 -0.834361 Vib (Bot) 9 0.421899D+00 -0.374792 -0.862990 Vib (Bot) 10 0.419215D+00 -0.377563 -0.869372 Vib (Bot) 11 0.371802D+00 -0.429689 -0.989395 Vib (Bot) 12 0.341079D+00 -0.467145 -1.075641 Vib (Bot) 13 0.286361D+00 -0.543085 -1.250500 Vib (Bot) 14 0.264666D+00 -0.577301 -1.329286 Vib (V=0) 0.964302D+02 1.984213 4.568819 Vib (V=0) 1 0.225203D+01 0.352574 0.811831 Vib (V=0) 2 0.189328D+01 0.277215 0.638312 Vib (V=0) 3 0.181474D+01 0.258815 0.595943 Vib (V=0) 4 0.171977D+01 0.235471 0.542191 Vib (V=0) 5 0.144290D+01 0.159237 0.366658 Vib (V=0) 6 0.133046D+01 0.124003 0.285528 Vib (V=0) 7 0.128316D+01 0.108282 0.249327 Vib (V=0) 8 0.116218D+01 0.065275 0.150301 Vib (V=0) 9 0.115422D+01 0.062287 0.143421 Vib (V=0) 10 0.115249D+01 0.061637 0.141923 Vib (V=0) 11 0.112309D+01 0.050413 0.116081 Vib (V=0) 12 0.110526D+01 0.043463 0.100077 Vib (V=0) 13 0.107620D+01 0.031892 0.073433 Vib (V=0) 14 0.106573D+01 0.027646 0.063658 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.102622D+07 6.011240 13.841391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015587361 0.007166979 0.017540047 2 6 -0.002053294 -0.019133781 -0.010376197 3 6 -0.010940966 -0.012144397 0.000678232 4 6 -0.001696060 -0.008748989 0.001955766 5 6 0.008099183 -0.003182105 0.002701662 6 6 -0.015641529 -0.004874456 0.000868199 7 6 0.015884315 0.003255601 0.002696616 8 6 0.018628760 -0.007269136 -0.008846160 9 6 -0.000364874 0.015779672 0.018624597 10 6 0.011931291 0.011045486 0.003036785 11 6 0.006967500 -0.011662325 -0.003836005 12 17 -0.014183080 0.028779041 -0.030364699 13 1 0.005768546 0.000487373 -0.000807170 14 1 0.003642447 0.003716850 0.001536143 15 1 -0.001636281 0.005373615 -0.003174165 16 1 0.005621500 0.001519226 0.002716412 17 1 0.003102125 0.001352334 -0.006719715 18 1 0.004624172 0.000505148 0.004242862 19 1 -0.003399383 0.004368237 -0.003279736 20 1 -0.004489958 -0.004276095 0.001953179 21 1 -0.005165824 -0.001335265 0.000921624 22 1 -0.003169581 -0.004631213 -0.001486155 23 1 -0.001941147 -0.001547516 -0.007118462 24 1 -0.003284872 -0.004073402 0.003701543 25 1 -0.000715630 -0.000470882 0.012834794 ------------------------------------------------------------------- Cartesian Forces: Max 0.030364699 RMS 0.009095393 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 --- 0.00150 0.00212 0.00322 0.00750 0.01010 Eigenvalues --- 0.01310 0.01444 0.01508 0.01776 0.02522 Eigenvalues --- 0.02895 0.03764 0.04184 0.04224 0.04877 Eigenvalues --- 0.04980 0.05491 0.05536 0.05627 0.05730 Eigenvalues --- 0.06032 0.06419 0.06471 0.06701 0.07702 Eigenvalues --- 0.07760 0.08324 0.09298 0.09752 0.10699 Eigenvalues --- 0.11286 0.13307 0.14097 0.14278 0.15935 Eigenvalues --- 0.16708 0.17836 0.18431 0.21430 0.22089 Eigenvalues --- 0.23305 0.24787 0.27735 0.29650 0.31155 Eigenvalues --- 0.32208 0.43211 0.47180 0.47570 0.50423 Eigenvalues --- 0.54550 0.61659 0.62124 0.70788 0.70988 Eigenvalues --- 0.72894 0.72959 0.75726 0.76635 0.80487 Eigenvalues --- 0.80616 0.82768 0.83796 0.84867 0.94165 Eigenvalues --- 0.94526 1.01108 1.51967 1.53756 Quadratic step=1.458D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.980D-02. Angle between NR and scaled steps= 59.97 degrees. Angle between quadratic step and forces= 42.48 degrees. Linear search not attempted -- first point. TrRot= -0.001334 0.003412 -0.008244 -1.050893 -0.001683 1.050779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.15641 -0.01559 0.00000 -0.02026 -0.02374 -3.18015 Y1 2.57400 0.00717 0.00000 0.00934 0.01737 2.59137 Z1 2.83119 0.01754 0.00000 0.08772 0.07304 2.90423 X2 1.20054 -0.00205 0.00000 0.02024 0.01981 1.22035 Y2 -4.42120 -0.01913 0.00000 -0.05174 -0.05093 -4.47213 Z2 -1.66844 -0.01038 0.00000 -0.01723 -0.01792 -1.68636 X3 -1.11418 -0.01094 0.00000 -0.00678 -0.00829 -1.12247 Y3 -3.62922 -0.01214 0.00000 -0.03491 -0.03179 -3.66101 Z3 -0.28138 0.00068 0.00000 -0.01078 -0.01461 -0.29599 X4 -1.21302 -0.00170 0.00000 -0.00946 -0.01104 -1.22405 Y4 -0.81372 -0.00875 0.00000 -0.01172 -0.00791 -0.82163 Z4 0.16119 0.00196 0.00000 0.01303 0.00497 0.16616 X5 1.26801 0.00810 0.00000 0.01316 0.01158 1.27959 Y5 0.60981 -0.00318 0.00000 0.00117 0.00497 0.61479 Z5 0.35168 0.00270 0.00000 0.01482 0.00676 0.35843 X6 -3.42947 -0.01564 0.00000 -0.02593 -0.02875 -3.45822 Y6 0.00189 -0.00487 0.00000 0.00078 0.00716 0.00905 Z6 1.74044 0.00087 0.00000 0.03056 0.01942 1.75986 X7 3.68893 0.01588 0.00000 0.03467 0.03316 3.72210 Y7 -0.87438 0.00326 0.00000 -0.01109 -0.00797 -0.88235 Z7 0.08920 0.00270 0.00000 -0.00766 -0.01150 0.07769 X8 3.37656 0.01863 0.00000 0.03633 0.03590 3.41246 Y8 -3.17285 -0.00727 0.00000 -0.04248 -0.04167 -3.21452 Z8 -1.50101 -0.00885 0.00000 -0.01604 -0.01673 -1.51774 X9 -0.98398 -0.00036 0.00000 -0.00790 -0.01138 -0.99536 Y9 3.82122 0.01578 0.00000 0.01625 0.02427 3.84549 Z9 2.99767 0.01862 0.00000 0.08856 0.07388 3.07155 X10 1.48854 0.01193 0.00000 0.00878 0.00597 1.49451 Y10 2.82495 0.01105 0.00000 0.02064 0.02702 2.85197 Z10 2.11687 0.00304 0.00000 0.03338 0.02223 2.13910 X11 -0.35092 0.00697 0.00000 -0.00497 -0.00456 -0.35548 Y11 0.85812 -0.01166 0.00000 0.00573 0.00631 0.86443 Z11 -1.98894 -0.00384 0.00000 0.02096 0.01116 -1.97778 X12 -1.98591 -0.01418 0.00000 -0.03139 -0.03011 -2.01602 Y12 3.76792 0.02878 0.00000 0.07801 0.07783 3.84576 Z12 -2.43378 -0.03036 0.00000 -0.17394 -0.18948 -2.62326 X13 -4.91253 0.00577 0.00000 -0.00354 -0.00748 -4.92001 Y13 3.41738 0.00049 0.00000 0.02454 0.03373 3.45111 Z13 3.53303 -0.00081 0.00000 0.04965 0.03226 3.56529 X14 1.03066 0.00364 0.00000 0.03239 0.03273 1.06339 Y14 -6.13348 0.00372 0.00000 -0.02627 -0.02712 -6.16060 Z14 -2.81626 0.00154 0.00000 -0.02331 -0.02166 -2.83792 X15 -1.17692 -0.00164 0.00000 -0.01599 -0.01914 -1.19606 Y15 -4.66006 0.00537 0.00000 0.01233 0.01813 -4.64193 Z15 1.55033 -0.00317 0.00000 -0.00402 -0.00647 1.54386 X16 -2.84309 0.00562 0.00000 0.01131 0.01060 -2.83250 Y16 -4.23034 0.00152 0.00000 -0.01648 -0.01467 -4.24501 Z16 -1.31090 0.00272 0.00000 -0.00622 -0.01063 -1.32153 X17 -3.75205 0.00310 0.00000 0.00755 0.00330 -3.74875 Y17 -1.35229 0.00135 0.00000 -0.02638 -0.01772 -1.37001 Z17 3.31741 -0.00672 0.00000 -0.01381 -0.02318 3.29423 X18 -5.16878 0.00462 0.00000 -0.00284 -0.00468 -5.17346 Y18 -0.09978 0.00051 0.00000 0.01479 0.01965 -0.08012 Z18 0.56314 0.00424 0.00000 0.03255 0.02010 0.58324 X19 4.39210 -0.00340 0.00000 -0.00186 -0.00502 4.38709 Y19 -1.46605 0.00437 0.00000 0.02058 0.02639 -1.43966 Z19 1.98043 -0.00328 0.00000 -0.00293 -0.00540 1.97504 X20 5.18749 -0.00449 0.00000 0.00895 0.00824 5.19573 Y20 0.37417 -0.00428 0.00000 -0.01762 -0.01581 0.35836 Z20 -0.68975 0.00195 0.00000 -0.00655 -0.01097 -0.70072 X21 5.06447 -0.00517 0.00000 0.00936 0.00970 5.07417 Y21 -3.81876 -0.00134 0.00000 -0.03960 -0.04046 -3.85921 Z21 -2.50710 0.00092 0.00000 -0.02459 -0.02295 -2.53005 X22 -0.91595 -0.00317 0.00000 -0.02475 -0.02868 -0.94463 Y22 5.71189 -0.00463 0.00000 0.01219 0.02137 5.73326 Z22 3.83917 -0.00149 0.00000 0.04795 0.03055 3.86972 X23 2.63277 -0.00194 0.00000 0.02052 0.01628 2.64904 Y23 2.31359 -0.00155 0.00000 -0.01908 -0.01043 2.30316 Z23 3.80629 -0.00712 0.00000 -0.01273 -0.02211 3.78418 X24 2.57645 -0.00328 0.00000 -0.01523 -0.01706 2.55939 Y24 4.34637 -0.00407 0.00000 0.00753 0.01238 4.35875 Z24 1.15519 0.00370 0.00000 0.03188 0.01942 1.17461 X25 0.21751 -0.00072 0.00000 0.01081 0.01264 0.23015 Y25 0.11452 -0.00047 0.00000 -0.02800 -0.03012 0.08439 Z25 -3.83860 0.01283 0.00000 0.06800 0.05983 -3.77877 Item Value Threshold Converged? 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283479\\\@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 12 minutes 2.5 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 12:32:10 2013.