Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70728/Gau-24055.inp -scrdir=/home/scan-user-1/run/70728/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24056. 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. 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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 31-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3755374.cx1b/rwf ----------------------------------------------- # freq rb3lyp/6-31g(d,p) geom=connectivity test ----------------------------------------------- 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=6,7=101,11=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 -0.2626 0.1999 -0.7741 C -1.607 0.2979 -1.507 C -2.8054 -0.0788 -0.6703 C -2.8054 -0.0788 0.6703 C -1.607 0.2979 1.507 C -0.2626 0.1999 0.7741 C 0.8969 0.8531 1.527 C 1.977 1.4575 0.6683 C 1.977 1.4575 -0.6683 C 0.8969 0.8531 -1.527 C -0.0325 -1.0791 0. Cl 1.6101 -1.9479 0. H -1.5704 -0.3244 -2.4145 H -1.7314 1.3338 -1.8628 H -3.7123 -0.3439 -1.2097 H -3.7123 -0.3439 1.2097 H -1.7314 1.3338 1.8628 H -1.5704 -0.3244 2.4145 H 1.3452 0.1135 2.2092 H 0.4837 1.6411 2.1752 H 2.8051 1.9154 1.2059 H 2.8051 1.9154 -1.2059 H 0.4837 1.6411 -2.1752 H 1.3452 0.1135 -2.2092 H -0.8033 -1.8388 0. 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 -0.262600 0.199900 -0.774100 2 6 0 -1.607000 0.297900 -1.507000 3 6 0 -2.805400 -0.078800 -0.670300 4 6 0 -2.805400 -0.078800 0.670300 5 6 0 -1.607000 0.297900 1.507000 6 6 0 -0.262600 0.199900 0.774100 7 6 0 0.896900 0.853100 1.527000 8 6 0 1.977000 1.457500 0.668300 9 6 0 1.977000 1.457500 -0.668300 10 6 0 0.896900 0.853100 -1.527000 11 6 0 -0.032500 -1.079100 0.000000 12 17 0 1.610100 -1.947900 0.000000 13 1 0 -1.570400 -0.324400 -2.414500 14 1 0 -1.731400 1.333800 -1.862800 15 1 0 -3.712300 -0.343900 -1.209700 16 1 0 -3.712300 -0.343900 1.209700 17 1 0 -1.731400 1.333800 1.862800 18 1 0 -1.570400 -0.324400 2.414500 19 1 0 1.345200 0.113500 2.209200 20 1 0 0.483700 1.641100 2.175200 21 1 0 2.805100 1.915400 1.205900 22 1 0 2.805100 1.915400 -1.205900 23 1 0 0.483700 1.641100 -2.175200 24 1 0 1.345200 0.113500 -2.209200 25 1 0 -0.803300 -1.838800 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534326 0.000000 3 C 2.560133 1.509348 0.000000 4 C 2.937652 2.513703 1.340600 0.000000 5 C 2.649610 3.014000 2.513703 1.509348 0.000000 6 C 1.548200 2.649610 2.937652 2.560133 1.534326 7 C 2.658227 3.972772 4.404951 3.912723 2.564793 8 C 2.945825 4.349903 5.198405 5.023104 3.859164 9 C 2.570712 3.859164 5.023104 5.198405 4.349903 10 C 1.529042 2.564793 3.912723 4.404951 3.972772 11 C 1.512620 2.578028 3.023057 3.023057 2.578028 12 Cl 2.952843 4.202904 4.841433 4.841433 4.202904 13 H 2.162439 1.100978 2.151227 3.331897 3.970738 14 H 2.151365 1.102342 2.137983 3.092816 3.527622 15 H 3.519360 2.220942 1.087979 2.104078 3.496377 16 H 4.016418 3.496377 2.104078 1.087979 2.220942 17 H 3.224336 3.527622 3.092816 2.137983 1.102342 18 H 3.486029 3.970738 3.331897 2.151227 1.100978 19 H 3.390069 4.749698 5.055292 4.430877 3.040160 20 H 3.366362 4.442275 4.676869 4.005117 2.573267 21 H 4.034120 5.426118 6.242970 5.978412 4.708885 22 H 3.541211 4.708885 5.978412 6.242970 5.426118 23 H 2.144085 2.573267 4.005117 4.676869 4.442275 24 H 2.156849 3.040160 4.430877 5.055292 4.749698 25 H 2.246750 2.735410 2.748692 2.748692 2.735410 6 7 8 9 10 6 C 0.000000 7 C 1.529042 0.000000 8 C 2.570712 1.506413 0.000000 9 C 2.945825 2.520170 1.336600 0.000000 10 C 2.658227 3.054000 2.520170 1.506413 0.000000 11 C 1.512620 2.632282 3.304399 3.304399 2.632282 12 Cl 2.952843 3.268942 3.489698 3.489698 3.268942 13 H 3.486029 4.796822 5.026218 4.336869 2.874323 14 H 3.224336 4.316223 4.491548 3.897995 2.692916 15 H 4.016418 5.492455 6.256202 5.992186 4.772653 16 H 3.519360 4.772653 5.992186 6.256202 5.492455 17 H 2.151365 2.692916 3.897995 4.491548 4.316223 18 H 2.162439 2.874323 4.336869 5.026218 4.796822 19 H 2.156849 1.101534 2.140065 3.238134 3.834993 20 H 2.144085 1.100837 2.129413 3.217009 3.807619 21 H 3.541211 2.207445 1.088318 2.099535 3.498350 22 H 4.034120 3.498350 2.099535 1.088318 2.207445 23 H 3.366362 3.807619 3.217009 2.129413 1.100837 24 H 3.390069 3.834993 3.238134 2.140065 1.101534 25 H 2.246750 3.531110 4.363747 4.363747 3.531110 11 12 13 14 15 11 C 0.000000 12 Cl 1.858211 0.000000 13 H 2.960493 4.310585 0.000000 14 H 3.489752 5.040357 1.754970 0.000000 15 H 3.942692 5.688948 2.457572 2.676786 0.000000 16 H 3.942692 5.688948 4.209862 4.022300 2.419400 17 H 3.489752 5.040357 4.590299 3.725600 4.022300 18 H 2.960493 4.310585 4.829000 4.590299 4.209862 19 H 2.863724 3.033168 5.483711 5.247455 6.121797 20 H 3.521001 4.345249 5.398876 4.615901 5.744927 21 H 4.298046 4.219870 6.104834 5.507723 7.308629 22 H 4.298046 4.219870 5.061859 4.620564 6.897895 23 H 3.521001 4.345249 2.853030 2.258029 4.741185 24 H 2.863724 3.033168 2.955440 3.327851 5.175570 25 H 1.082255 2.415865 2.951552 3.794309 3.487174 16 17 18 19 20 16 H 0.000000 17 H 2.676786 0.000000 18 H 2.457572 1.754970 0.000000 19 H 5.175570 3.327851 2.955440 0.000000 20 H 4.741185 2.258029 2.853030 1.754109 0.000000 21 H 6.897895 4.620564 5.061859 2.526809 2.530550 22 H 7.308629 5.507723 6.104834 4.128082 4.110471 23 H 5.744927 4.615901 5.398876 4.722151 4.350400 24 H 6.121797 5.247455 5.483711 4.418400 4.722151 25 H 3.487174 3.794309 2.951552 3.648026 4.300880 21 22 23 24 25 21 H 0.000000 22 H 2.411800 0.000000 23 H 4.110471 2.530550 0.000000 24 H 4.128082 2.526809 1.754109 0.000000 25 H 5.344975 5.344975 4.300880 3.648026 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199916 0.262600 0.774100 2 6 0 -0.297916 1.607000 1.507000 3 6 0 0.078783 2.805400 0.670300 4 6 0 0.078783 2.805400 -0.670300 5 6 0 -0.297916 1.607000 -1.507000 6 6 0 -0.199916 0.262600 -0.774100 7 6 0 -0.853115 -0.896900 -1.527000 8 6 0 -1.457515 -1.977001 -0.668300 9 6 0 -1.457515 -1.977001 0.668300 10 6 0 -0.853115 -0.896900 1.527000 11 6 0 1.079084 0.032501 0.000000 12 17 0 1.947885 -1.610099 0.000000 13 1 0 0.324384 1.570400 2.414500 14 1 0 -1.333817 1.731399 1.862800 15 1 0 0.343882 3.712300 1.209700 16 1 0 0.343882 3.712300 -1.209700 17 1 0 -1.333817 1.731399 -1.862800 18 1 0 0.324384 1.570400 -2.414500 19 1 0 -0.113515 -1.345200 -2.209200 20 1 0 -1.641115 -0.483701 -2.175200 21 1 0 -1.915414 -2.805101 -1.205900 22 1 0 -1.915414 -2.805101 1.205900 23 1 0 -1.641115 -0.483701 2.175200 24 1 0 -0.113515 -1.345200 2.209200 25 1 0 1.838784 0.803301 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1816504 0.7151516 0.6705654 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 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. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 803.5523502096 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 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') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (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=492628714. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.151671943 A.U. after 13 cycles Convg = 0.9734D-08 -V/T = 2.0066 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 249 NOA= 48 NOB= 48 NVA= 201 NVB= 201 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=485226062. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4. 45 vectors produced by pass 0 Test12= 2.14D-14 2.22D-09 XBig12= 1.32D+02 5.60D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.14D-14 2.22D-09 XBig12= 3.38D+01 1.24D+00. 45 vectors produced by pass 2 Test12= 2.14D-14 2.22D-09 XBig12= 6.52D-01 1.10D-01. 45 vectors produced by pass 3 Test12= 2.14D-14 2.22D-09 XBig12= 4.91D-03 6.73D-03. 45 vectors produced by pass 4 Test12= 2.14D-14 2.22D-09 XBig12= 1.83D-05 3.64D-04. 45 vectors produced by pass 5 Test12= 2.14D-14 2.22D-09 XBig12= 2.85D-08 1.54D-05. 17 vectors produced by pass 6 Test12= 2.14D-14 2.22D-09 XBig12= 3.58D-11 7.26D-07. 3 vectors produced by pass 7 Test12= 2.14D-14 2.22D-09 XBig12= 4.92D-14 2.27D-08. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 113.90 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") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (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 -- -101.52501 -10.23988 -10.21176 -10.21156 -10.19744 Alpha occ. eigenvalues -- -10.19743 -10.19231 -10.19231 -10.19089 -10.19005 Alpha occ. eigenvalues -- -10.18128 -10.18042 -9.44030 -7.20426 -7.19463 Alpha occ. eigenvalues -- -7.19447 -0.90032 -0.81288 -0.80018 -0.77343 Alpha occ. eigenvalues -- -0.76621 -0.71708 -0.67379 -0.64644 -0.58823 Alpha occ. eigenvalues -- -0.56403 -0.51314 -0.50233 -0.47599 -0.47276 Alpha occ. eigenvalues -- -0.46640 -0.44048 -0.43676 -0.43007 -0.39990 Alpha occ. eigenvalues -- -0.39384 -0.38323 -0.37915 -0.37257 -0.36210 Alpha occ. eigenvalues -- -0.35449 -0.32717 -0.30387 -0.29830 -0.27413 Alpha occ. eigenvalues -- -0.26131 -0.24394 -0.23513 Alpha virt. eigenvalues -- 0.01417 0.01735 0.03448 0.08600 0.09972 Alpha virt. eigenvalues -- 0.11136 0.12139 0.12465 0.13515 0.15304 Alpha virt. eigenvalues -- 0.15714 0.15937 0.17195 0.18610 0.19058 Alpha virt. eigenvalues -- 0.19704 0.20311 0.21214 0.21513 0.23467 Alpha virt. eigenvalues -- 0.25320 0.26581 0.26848 0.27934 0.29443 Alpha virt. eigenvalues -- 0.33886 0.40267 0.40630 0.43331 0.45607 Alpha virt. eigenvalues -- 0.45692 0.49248 0.49317 0.50259 0.50550 Alpha virt. eigenvalues -- 0.51309 0.53123 0.55020 0.56381 0.57576 Alpha virt. eigenvalues -- 0.57919 0.59526 0.59592 0.61035 0.63048 Alpha virt. eigenvalues -- 0.64562 0.64682 0.66303 0.66937 0.67259 Alpha virt. eigenvalues -- 0.68593 0.69732 0.70226 0.70830 0.74485 Alpha virt. eigenvalues -- 0.76976 0.79232 0.80147 0.81392 0.84086 Alpha virt. eigenvalues -- 0.84551 0.85198 0.85353 0.86068 0.87967 Alpha virt. eigenvalues -- 0.88143 0.88543 0.89949 0.90672 0.91130 Alpha virt. eigenvalues -- 0.91834 0.92544 0.93527 0.93740 0.93845 Alpha virt. eigenvalues -- 0.96457 0.97801 0.99582 1.02662 1.05621 Alpha virt. eigenvalues -- 1.06797 1.08469 1.09544 1.10853 1.13252 Alpha virt. eigenvalues -- 1.18065 1.19646 1.22558 1.30968 1.31053 Alpha virt. eigenvalues -- 1.33234 1.37537 1.39867 1.42166 1.45008 Alpha virt. eigenvalues -- 1.49807 1.50392 1.57333 1.63973 1.64633 Alpha virt. eigenvalues -- 1.68330 1.72095 1.72824 1.75042 1.75227 Alpha virt. eigenvalues -- 1.76383 1.78836 1.81718 1.83383 1.83475 Alpha virt. eigenvalues -- 1.85410 1.86365 1.86753 1.88073 1.88505 Alpha virt. eigenvalues -- 1.90208 1.91308 1.97341 1.97845 1.98928 Alpha virt. eigenvalues -- 2.00671 2.03512 2.03596 2.09991 2.11092 Alpha virt. eigenvalues -- 2.13497 2.14760 2.15428 2.17749 2.18328 Alpha virt. eigenvalues -- 2.20054 2.21472 2.21949 2.24023 2.25006 Alpha virt. eigenvalues -- 2.28345 2.33261 2.33944 2.35657 2.39420 Alpha virt. eigenvalues -- 2.39428 2.40985 2.42635 2.44263 2.45436 Alpha virt. eigenvalues -- 2.45478 2.47012 2.48828 2.52308 2.53633 Alpha virt. eigenvalues -- 2.54899 2.56441 2.56555 2.58573 2.62570 Alpha virt. eigenvalues -- 2.63198 2.63833 2.66210 2.68127 2.68584 Alpha virt. eigenvalues -- 2.72807 2.76948 2.77616 2.78400 2.79093 Alpha virt. eigenvalues -- 2.81936 2.82602 2.84045 2.89827 2.89891 Alpha virt. eigenvalues -- 2.92282 2.96758 2.97705 3.09867 3.15889 Alpha virt. eigenvalues -- 3.20034 3.26268 3.28021 3.28831 3.30025 Alpha virt. eigenvalues -- 3.31886 3.33498 3.39149 3.42616 3.44140 Alpha virt. eigenvalues -- 3.46629 3.47658 3.60432 3.61796 4.10961 Alpha virt. eigenvalues -- 4.20412 4.26450 4.31961 4.35213 4.40141 Alpha virt. eigenvalues -- 4.49059 4.50368 4.56359 4.69479 4.70646 Alpha virt. eigenvalues -- 4.89171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031313 0.374081 -0.033523 -0.012923 -0.030817 0.339297 2 C 0.374081 4.945914 0.371892 -0.045906 -0.024671 -0.030817 3 C -0.033523 0.371892 4.849023 0.687895 -0.045906 -0.012923 4 C -0.012923 -0.045906 0.687895 4.849023 0.371892 -0.033523 5 C -0.030817 -0.024671 -0.045906 0.371892 4.945914 0.374081 6 C 0.339297 -0.030817 -0.012923 -0.033523 0.374081 5.031313 7 C -0.030416 0.002273 0.000482 0.003554 -0.031201 0.373327 8 C -0.008630 0.000306 -0.000013 -0.000112 0.002510 -0.033545 9 C -0.033545 0.002510 -0.000112 -0.000013 0.000306 -0.008630 10 C 0.373327 -0.031201 0.003554 0.000482 0.002273 -0.030416 11 C 0.175622 -0.031550 -0.004816 -0.004816 -0.031550 0.175622 12 Cl -0.040512 0.001840 0.000077 0.000077 0.001840 -0.040512 13 H -0.035238 0.366683 -0.032509 0.002877 0.000252 0.005207 14 H -0.033594 0.369766 -0.035117 -0.004215 0.001560 -0.003337 15 H 0.003819 -0.047545 0.371222 -0.037994 0.005937 0.000057 16 H 0.000057 0.005937 -0.037994 0.371222 -0.047545 0.003819 17 H -0.003337 0.001560 -0.004215 -0.035117 0.369766 -0.033594 18 H 0.005207 0.000252 0.002877 -0.032509 0.366683 -0.035238 19 H 0.003775 -0.000138 -0.000010 -0.000126 -0.000407 -0.028892 20 H -0.000202 0.000040 -0.000007 0.000322 -0.007718 -0.043012 21 H 0.000110 0.000000 0.000000 0.000002 -0.000103 0.004234 22 H 0.004234 -0.000103 0.000002 0.000000 0.000000 0.000110 23 H -0.043012 -0.007718 0.000322 -0.000007 0.000040 -0.000202 24 H -0.028892 -0.000407 -0.000126 -0.000010 -0.000138 0.003775 25 H -0.028672 -0.007693 0.006921 0.006921 -0.007693 -0.028672 7 8 9 10 11 12 1 C -0.030416 -0.008630 -0.033545 0.373327 0.175622 -0.040512 2 C 0.002273 0.000306 0.002510 -0.031201 -0.031550 0.001840 3 C 0.000482 -0.000013 -0.000112 0.003554 -0.004816 0.000077 4 C 0.003554 -0.000112 -0.000013 0.000482 -0.004816 0.000077 5 C -0.031201 0.002510 0.000306 0.002273 -0.031550 0.001840 6 C 0.373327 -0.033545 -0.008630 -0.030416 0.175622 -0.040512 7 C 4.956798 0.367487 -0.038960 -0.030002 -0.027153 -0.004412 8 C 0.367487 4.810224 0.703040 -0.038960 -0.001664 -0.001385 9 C -0.038960 0.703040 4.810224 0.367487 -0.001664 -0.001385 10 C -0.030002 -0.038960 0.367487 4.956798 -0.027153 -0.004412 11 C -0.027153 -0.001664 -0.001664 -0.027153 5.387856 0.238085 12 Cl -0.004412 -0.001385 -0.001385 -0.004412 0.238085 16.972058 13 H -0.000109 -0.000009 -0.000020 -0.000786 -0.008979 0.000295 14 H 0.000127 0.000027 0.000148 -0.009503 0.006271 -0.000098 15 H 0.000003 0.000000 0.000001 -0.000124 0.000161 0.000003 16 H -0.000124 0.000001 0.000000 0.000003 0.000161 0.000003 17 H -0.009503 0.000148 0.000027 0.000127 0.006271 -0.000098 18 H -0.000786 -0.000020 -0.000009 -0.000109 -0.008979 0.000295 19 H 0.364417 -0.033351 -0.000556 0.000599 -0.013165 0.006423 20 H 0.372452 -0.033938 -0.000008 0.000794 0.005536 0.000187 21 H -0.051170 0.369704 -0.036447 0.006384 -0.000047 0.000046 22 H 0.006384 -0.036447 0.369704 -0.051170 -0.000047 0.000046 23 H 0.000794 -0.000008 -0.033938 0.372452 0.005536 0.000187 24 H 0.000599 -0.000556 -0.033351 0.364417 -0.013165 0.006423 25 H 0.001412 -0.000125 -0.000125 0.001412 0.386158 -0.041661 13 14 15 16 17 18 1 C -0.035238 -0.033594 0.003819 0.000057 -0.003337 0.005207 2 C 0.366683 0.369766 -0.047545 0.005937 0.001560 0.000252 3 C -0.032509 -0.035117 0.371222 -0.037994 -0.004215 0.002877 4 C 0.002877 -0.004215 -0.037994 0.371222 -0.035117 -0.032509 5 C 0.000252 0.001560 0.005937 -0.047545 0.369766 0.366683 6 C 0.005207 -0.003337 0.000057 0.003819 -0.033594 -0.035238 7 C -0.000109 0.000127 0.000003 -0.000124 -0.009503 -0.000786 8 C -0.000009 0.000027 0.000000 0.000001 0.000148 -0.000020 9 C -0.000020 0.000148 0.000001 0.000000 0.000027 -0.000009 10 C -0.000786 -0.009503 -0.000124 0.000003 0.000127 -0.000109 11 C -0.008979 0.006271 0.000161 0.000161 0.006271 -0.008979 12 Cl 0.000295 -0.000098 0.000003 0.000003 -0.000098 0.000295 13 H 0.636699 -0.041520 -0.004408 -0.000148 -0.000046 0.000039 14 H -0.041520 0.624476 0.001644 -0.000158 0.000223 -0.000046 15 H -0.004408 0.001644 0.633308 -0.009809 -0.000158 -0.000148 16 H -0.000148 -0.000158 -0.009809 0.633308 0.001644 -0.004408 17 H -0.000046 0.000223 -0.000158 0.001644 0.624476 -0.041520 18 H 0.000039 -0.000046 -0.000148 -0.004408 -0.041520 0.636699 19 H 0.000005 0.000000 0.000000 0.000004 -0.000216 0.001787 20 H -0.000001 -0.000014 0.000000 -0.000005 0.007629 -0.000510 21 H 0.000000 0.000000 0.000000 0.000000 -0.000017 0.000004 22 H 0.000004 -0.000017 0.000000 0.000000 0.000000 0.000000 23 H -0.000510 0.007629 -0.000005 0.000000 -0.000014 -0.000001 24 H 0.001787 -0.000216 0.000004 0.000000 0.000000 0.000005 25 H 0.001150 0.000253 -0.000177 -0.000177 0.000253 0.001150 19 20 21 22 23 24 1 C 0.003775 -0.000202 0.000110 0.004234 -0.043012 -0.028892 2 C -0.000138 0.000040 0.000000 -0.000103 -0.007718 -0.000407 3 C -0.000010 -0.000007 0.000000 0.000002 0.000322 -0.000126 4 C -0.000126 0.000322 0.000002 0.000000 -0.000007 -0.000010 5 C -0.000407 -0.007718 -0.000103 0.000000 0.000040 -0.000138 6 C -0.028892 -0.043012 0.004234 0.000110 -0.000202 0.003775 7 C 0.364417 0.372452 -0.051170 0.006384 0.000794 0.000599 8 C -0.033351 -0.033938 0.369704 -0.036447 -0.000008 -0.000556 9 C -0.000556 -0.000008 -0.036447 0.369704 -0.033938 -0.033351 10 C 0.000599 0.000794 0.006384 -0.051170 0.372452 0.364417 11 C -0.013165 0.005536 -0.000047 -0.000047 0.005536 -0.013165 12 Cl 0.006423 0.000187 0.000046 0.000046 0.000187 0.006423 13 H 0.000005 -0.000001 0.000000 0.000004 -0.000510 0.001787 14 H 0.000000 -0.000014 0.000000 -0.000017 0.007629 -0.000216 15 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000004 16 H 0.000004 -0.000005 0.000000 0.000000 0.000000 0.000000 17 H -0.000216 0.007629 -0.000017 0.000000 -0.000014 0.000000 18 H 0.001787 -0.000510 0.000004 0.000000 -0.000001 0.000005 19 H 0.616328 -0.040752 -0.001079 -0.000138 -0.000027 0.000123 20 H -0.040752 0.636367 -0.001411 -0.000156 0.000050 -0.000027 21 H -0.001079 -0.001411 0.641290 -0.010390 -0.000156 -0.000138 22 H -0.000138 -0.000156 -0.010390 0.641290 -0.001411 -0.001079 23 H -0.000027 0.000050 -0.000156 -0.001411 0.636367 -0.040752 24 H 0.000123 -0.000027 -0.000138 -0.001079 -0.040752 0.616328 25 H 0.000392 -0.000068 0.000004 0.000004 -0.000068 0.000392 25 1 C -0.028672 2 C -0.007693 3 C 0.006921 4 C 0.006921 5 C -0.007693 6 C -0.028672 7 C 0.001412 8 C -0.000125 9 C -0.000125 10 C 0.001412 11 C 0.386158 12 Cl -0.041661 13 H 0.001150 14 H 0.000253 15 H -0.000177 16 H -0.000177 17 H 0.000253 18 H 0.001150 19 H 0.000392 20 H -0.000068 21 H 0.000004 22 H 0.000004 23 H -0.000068 24 H 0.000392 25 H 0.556878 Mulliken atomic charges: 1 1 C 0.052469 2 C -0.215304 3 C -0.086997 4 C -0.086997 5 C -0.215304 6 C 0.052469 7 C -0.226272 8 C -0.064682 9 C -0.064682 10 C -0.226272 11 C -0.212531 12 Cl -0.093411 13 H 0.109285 14 H 0.115710 15 H 0.084210 16 H 0.084210 17 H 0.115710 18 H 0.109285 19 H 0.125006 20 H 0.104451 21 H 0.079181 22 H 0.079181 23 H 0.104451 24 H 0.125006 25 H 0.151830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052469 2 C 0.009691 3 C -0.002787 4 C -0.002787 5 C 0.009691 6 C 0.052469 7 C 0.003185 8 C 0.014499 9 C 0.014499 10 C 0.003185 11 C -0.060702 12 Cl -0.093411 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.018908 2 C 0.118501 3 C -0.001427 4 C -0.001427 5 C 0.118501 6 C -0.018908 7 C 0.110443 8 C 0.010364 9 C 0.010364 10 C 0.110443 11 C 0.313402 12 Cl -0.370194 13 H -0.048978 14 H -0.047103 15 H -0.008879 16 H -0.008879 17 H -0.047103 18 H -0.048978 19 H -0.034281 20 H -0.035131 21 H -0.010566 22 H -0.010566 23 H -0.035131 24 H -0.034281 25 H -0.011279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018908 2 C 0.022420 3 C -0.010305 4 C -0.010305 5 C 0.022420 6 C -0.018908 7 C 0.041032 8 C -0.000202 9 C -0.000202 10 C 0.041032 11 C 0.302123 12 Cl -0.370194 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): = 2066.5739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6069 Y= 1.8501 Z= 0.0000 Tot= 2.4505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9940 YY= -77.6739 ZZ= -73.4923 XY= 4.2793 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2740 YY= 0.0461 ZZ= 4.2278 XY= 4.2793 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7739 YYY= -0.8124 ZZZ= 0.0000 XYY= -0.4913 XXY= 0.6469 XXZ= 0.0000 XZZ= -1.7773 YZZ= -0.0695 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.2600 YYYY= -1423.6955 ZZZZ= -637.0290 XXXY= -8.0511 XXXZ= 0.0000 YYYX= 16.3906 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -357.9625 XXZZ= -215.3989 YYZZ= -331.0560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.2951 N-N= 8.035523502096D+02 E-N=-3.688398204767D+03 KE= 8.813279289264D+02 Symmetry A' KE= 6.480341953234D+02 Symmetry A" KE= 2.332937336029D+02 Exact polarizability: 93.547 1.381 123.360 0.000 0.000 124.805 Approx polarizability: 140.524 -4.804 163.075 0.000 0.000 211.339 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0036 -0.0021 -0.0017 35.0437 36.9433 48.0814 Low frequencies --- 100.3615 136.3268 169.4132 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 -- 100.3559 136.2249 169.3666 Red. masses -- 2.7498 2.8118 3.0037 Frc consts -- 0.0163 0.0307 0.0508 IR Inten -- 0.1133 0.2740 0.2280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.05 -0.02 0.00 -0.03 0.00 0.04 2 6 0.01 0.03 0.00 -0.11 0.00 -0.04 0.08 0.02 0.03 3 6 0.07 0.02 0.00 0.18 -0.06 0.00 0.05 0.00 0.00 4 6 0.07 0.02 0.00 0.18 -0.06 0.00 -0.05 0.00 0.00 5 6 0.01 0.03 0.00 -0.11 0.00 0.04 -0.08 -0.02 0.03 6 6 -0.05 0.03 0.00 -0.05 -0.02 0.00 0.03 0.00 0.04 7 6 -0.08 0.05 0.00 -0.03 -0.03 0.00 0.20 -0.09 0.02 8 6 0.19 -0.10 0.00 -0.04 -0.03 0.00 0.09 -0.04 0.01 9 6 0.19 -0.10 0.00 -0.04 -0.03 0.00 -0.09 0.04 0.01 10 6 -0.08 0.05 0.00 -0.03 -0.03 0.00 -0.20 0.09 0.02 11 6 -0.06 -0.01 0.00 -0.04 0.03 0.00 0.00 0.00 0.07 12 17 -0.08 -0.02 0.00 0.06 0.10 0.00 0.00 0.00 -0.11 13 1 0.00 0.01 0.00 -0.31 -0.04 0.10 0.16 0.00 -0.02 14 1 0.01 0.08 0.00 -0.18 0.08 -0.27 0.12 0.07 0.12 15 1 0.11 0.00 0.00 0.42 -0.14 0.01 0.09 0.01 -0.03 16 1 0.11 0.00 0.00 0.42 -0.14 -0.01 -0.09 -0.01 -0.03 17 1 0.01 0.08 0.00 -0.18 0.08 0.27 -0.12 -0.07 0.12 18 1 0.00 0.01 0.00 -0.31 -0.04 -0.10 -0.16 0.00 -0.02 19 1 -0.16 0.21 -0.19 -0.01 -0.03 0.02 0.34 -0.11 0.20 20 1 -0.25 0.05 0.20 -0.02 -0.04 -0.02 0.29 -0.18 -0.15 21 1 0.39 -0.21 0.00 -0.05 -0.02 0.00 0.17 -0.08 0.00 22 1 0.39 -0.21 0.00 -0.05 -0.02 0.00 -0.17 0.08 0.00 23 1 -0.25 0.05 -0.20 -0.02 -0.04 0.02 -0.29 0.18 -0.15 24 1 -0.16 0.21 0.19 -0.01 -0.03 -0.02 -0.34 0.11 0.20 25 1 -0.04 -0.03 0.00 -0.08 0.07 0.00 0.00 0.00 0.15 4 5 6 A" A' A' Frequencies -- 176.3418 179.7625 257.2481 Red. masses -- 3.6047 3.4013 3.7234 Frc consts -- 0.0660 0.0648 0.1452 IR Inten -- 0.1102 1.2974 4.8576 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.04 0.02 0.00 0.06 0.01 -0.01 2 6 0.22 -0.03 0.02 -0.11 0.03 -0.04 -0.13 0.04 -0.07 3 6 0.11 -0.02 -0.01 0.01 0.02 0.00 -0.05 0.07 0.00 4 6 -0.11 0.02 -0.01 0.01 0.02 0.00 -0.05 0.07 0.00 5 6 -0.22 0.03 0.02 -0.11 0.03 0.04 -0.13 0.04 0.07 6 6 -0.03 0.01 -0.04 0.04 0.02 0.00 0.06 0.01 0.01 7 6 -0.01 0.01 -0.07 0.18 -0.04 -0.01 -0.05 0.08 0.00 8 6 -0.01 0.00 -0.09 0.08 0.02 0.00 0.01 0.05 0.00 9 6 0.01 0.00 -0.09 0.08 0.02 0.00 0.01 0.05 0.00 10 6 0.01 -0.01 -0.07 0.18 -0.04 0.01 -0.05 0.08 0.00 11 6 0.00 0.00 -0.07 0.05 0.06 0.00 0.08 -0.06 0.00 12 17 0.00 0.00 0.16 -0.17 -0.06 0.00 0.14 -0.17 0.00 13 1 0.41 -0.10 -0.11 -0.28 0.06 0.07 -0.35 0.11 0.08 14 1 0.30 0.02 0.25 -0.18 0.00 -0.23 -0.23 -0.04 -0.33 15 1 0.20 -0.03 -0.03 0.10 -0.01 0.01 -0.03 0.04 0.03 16 1 -0.20 0.03 -0.03 0.10 -0.01 -0.01 -0.03 0.04 -0.03 17 1 -0.30 -0.02 0.25 -0.18 0.00 0.23 -0.23 -0.04 0.33 18 1 -0.41 0.10 -0.11 -0.28 0.06 -0.07 -0.35 0.11 -0.08 19 1 0.01 0.03 -0.06 0.29 -0.09 0.15 -0.15 0.11 -0.12 20 1 0.00 0.01 -0.08 0.27 -0.11 -0.17 -0.12 0.15 0.13 21 1 -0.01 0.00 -0.09 0.02 0.05 0.01 0.04 0.03 0.00 22 1 0.01 0.00 -0.09 0.02 0.05 -0.01 0.04 0.03 0.00 23 1 0.00 -0.01 -0.08 0.27 -0.11 0.17 -0.12 0.15 -0.13 24 1 -0.01 -0.03 -0.06 0.29 -0.09 -0.15 -0.15 0.11 0.12 25 1 0.00 0.00 -0.07 0.11 0.00 0.00 0.13 -0.11 0.00 7 8 9 A" A" A' Frequencies -- 322.7489 384.0544 400.7695 Red. masses -- 3.6427 2.1287 3.3862 Frc consts -- 0.2236 0.1850 0.3204 IR Inten -- 0.1122 0.0365 2.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.17 0.00 -0.01 0.00 0.16 -0.05 -0.01 2 6 -0.03 -0.10 -0.02 0.00 -0.01 -0.01 -0.01 -0.11 -0.01 3 6 0.00 -0.03 0.16 0.02 -0.01 0.00 -0.04 -0.13 0.00 4 6 0.00 0.03 0.16 -0.02 0.01 0.00 -0.04 -0.13 0.00 5 6 0.03 0.10 -0.02 0.00 0.01 -0.01 -0.01 -0.11 0.01 6 6 -0.01 -0.01 -0.17 0.00 0.01 0.00 0.16 -0.05 0.01 7 6 0.01 -0.14 -0.04 -0.02 0.03 0.01 -0.03 0.08 0.02 8 6 0.01 -0.06 0.11 0.20 -0.10 0.01 0.01 0.06 0.00 9 6 -0.01 0.06 0.11 -0.20 0.10 0.01 0.01 0.06 0.00 10 6 -0.01 0.14 -0.04 0.02 -0.03 0.01 -0.03 0.08 -0.02 11 6 0.00 0.00 -0.18 0.00 0.00 -0.01 0.17 0.02 0.00 12 17 0.00 0.00 0.03 0.00 0.00 0.00 -0.09 0.09 0.00 13 1 -0.09 -0.25 0.02 -0.01 -0.01 0.00 -0.13 -0.05 0.07 14 1 -0.05 -0.15 -0.07 0.00 0.00 -0.03 -0.07 -0.20 -0.15 15 1 -0.01 -0.07 0.22 0.03 -0.02 0.00 -0.07 -0.11 -0.02 16 1 0.01 0.07 0.22 -0.03 0.02 0.00 -0.07 -0.11 0.02 17 1 0.05 0.15 -0.07 0.00 0.00 -0.03 -0.07 -0.20 0.15 18 1 0.09 0.25 0.02 0.01 0.01 0.00 -0.13 -0.05 -0.07 19 1 0.04 -0.24 0.05 -0.16 0.23 -0.27 -0.25 0.11 -0.23 20 1 0.02 -0.26 -0.13 -0.26 0.03 0.30 -0.15 0.25 0.27 21 1 0.03 -0.12 0.19 0.33 -0.17 0.00 -0.02 0.08 0.00 22 1 -0.03 0.12 0.19 -0.33 0.17 0.00 -0.02 0.08 0.00 23 1 -0.02 0.26 -0.13 0.26 -0.03 0.30 -0.15 0.25 -0.27 24 1 -0.04 0.24 0.05 0.16 -0.23 -0.27 -0.25 0.11 0.23 25 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.13 0.05 0.00 10 11 12 A" A' A" Frequencies -- 404.7261 437.3465 454.2519 Red. masses -- 2.5068 5.7205 3.5183 Frc consts -- 0.2419 0.6447 0.4277 IR Inten -- 0.0958 0.5345 0.2916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.13 -0.03 -0.03 0.09 0.10 0.07 2 6 -0.02 -0.05 -0.06 0.05 0.08 -0.11 -0.03 0.15 0.09 3 6 0.21 -0.09 -0.02 0.03 0.21 0.00 0.12 0.08 0.07 4 6 -0.21 0.09 -0.02 0.03 0.21 0.00 -0.12 -0.08 0.07 5 6 0.02 0.05 -0.06 0.05 0.08 0.11 0.03 -0.15 0.09 6 6 0.02 0.05 0.00 0.13 -0.03 0.03 -0.09 -0.10 0.07 7 6 0.02 0.04 0.03 -0.04 -0.11 0.14 -0.05 -0.08 -0.06 8 6 -0.01 0.04 0.03 -0.13 -0.24 0.01 -0.02 -0.09 -0.11 9 6 0.01 -0.04 0.03 -0.13 -0.24 -0.01 0.02 0.09 -0.11 10 6 -0.02 -0.04 0.03 -0.04 -0.11 -0.14 0.05 0.08 -0.06 11 6 0.00 0.00 0.04 0.16 0.01 0.00 0.00 0.00 -0.07 12 17 0.00 0.00 0.00 -0.05 0.05 0.00 0.00 0.00 -0.01 13 1 -0.29 -0.09 0.11 -0.05 0.13 -0.04 -0.27 0.14 0.25 14 1 -0.11 0.08 -0.37 0.01 0.03 -0.22 -0.13 0.16 -0.20 15 1 0.36 -0.15 0.01 -0.11 0.20 0.09 0.20 0.13 -0.05 16 1 -0.36 0.15 0.01 -0.11 0.20 -0.09 -0.20 -0.13 -0.05 17 1 0.11 -0.08 -0.37 0.01 0.03 0.22 0.13 -0.16 -0.20 18 1 0.29 0.09 0.11 -0.05 0.13 0.04 0.27 -0.14 0.25 19 1 0.01 0.00 0.05 -0.15 -0.12 0.03 0.03 0.01 -0.03 20 1 0.03 0.03 0.01 -0.07 -0.02 0.22 -0.01 -0.06 -0.09 21 1 -0.02 0.07 0.00 -0.15 -0.16 -0.11 -0.03 -0.14 -0.02 22 1 0.02 -0.07 0.00 -0.15 -0.16 0.11 0.03 0.14 -0.02 23 1 -0.03 -0.03 0.01 -0.07 -0.02 -0.22 0.01 0.06 -0.09 24 1 -0.01 0.00 0.05 -0.15 -0.12 -0.03 -0.03 -0.01 -0.03 25 1 0.00 0.00 0.13 0.14 0.04 0.00 0.00 0.00 -0.35 13 14 15 A' A" A' Frequencies -- 532.7908 535.9542 632.0639 Red. masses -- 5.0957 3.1375 3.1963 Frc consts -- 0.8522 0.5310 0.7524 IR Inten -- 6.3735 0.1541 1.4644 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.19 -0.08 0.10 -0.09 0.03 -0.15 2 6 -0.06 0.04 0.21 0.02 -0.06 -0.01 0.02 -0.09 -0.15 3 6 -0.02 -0.13 0.01 -0.06 -0.04 -0.05 0.01 -0.03 -0.01 4 6 -0.02 -0.13 -0.01 0.06 0.04 -0.05 0.01 -0.03 0.01 5 6 -0.06 0.04 -0.21 -0.02 0.06 -0.01 0.02 -0.09 0.15 6 6 0.03 0.16 0.00 -0.19 0.08 0.10 -0.09 0.03 0.15 7 6 0.01 0.03 0.21 0.03 0.05 0.06 0.02 0.09 0.17 8 6 -0.06 -0.10 0.01 0.05 0.01 -0.01 -0.01 0.03 0.01 9 6 -0.06 -0.10 -0.01 -0.05 -0.01 -0.01 -0.01 0.03 -0.01 10 6 0.01 0.03 -0.21 -0.03 -0.05 0.06 0.02 0.09 -0.17 11 6 0.07 0.21 0.00 0.00 0.00 -0.22 0.01 -0.04 0.00 12 17 0.02 -0.08 0.00 0.00 0.00 0.03 0.01 0.00 0.00 13 1 0.02 0.06 0.16 -0.12 0.15 0.08 0.06 -0.24 -0.19 14 1 -0.04 0.01 0.26 -0.06 -0.18 -0.18 0.05 -0.04 -0.07 15 1 0.26 -0.12 -0.14 -0.11 -0.05 0.00 -0.18 -0.02 0.07 16 1 0.26 -0.12 0.14 0.11 0.05 0.00 -0.18 -0.02 -0.07 17 1 -0.04 0.01 -0.26 0.06 0.18 -0.18 0.05 -0.04 0.07 18 1 0.02 0.06 -0.16 0.12 -0.15 0.08 0.06 -0.24 0.19 19 1 0.03 0.07 0.21 0.25 0.11 0.25 0.18 0.11 0.34 20 1 0.02 0.01 0.18 0.11 -0.11 -0.14 0.15 0.04 -0.03 21 1 -0.04 -0.01 -0.14 0.10 0.02 -0.07 0.25 -0.06 -0.08 22 1 -0.04 -0.01 0.14 -0.10 -0.02 -0.07 0.25 -0.06 0.08 23 1 0.02 0.01 -0.18 -0.11 0.11 -0.14 0.15 0.04 0.03 24 1 0.03 0.07 -0.21 -0.25 -0.11 0.25 0.18 0.11 -0.34 25 1 0.15 0.13 0.00 0.00 0.00 -0.41 -0.01 -0.02 0.00 16 17 18 A' A" A' Frequencies -- 670.6211 673.6458 689.3559 Red. masses -- 1.2469 4.6364 1.2170 Frc consts -- 0.3304 1.2396 0.3407 IR Inten -- 11.8312 2.8112 61.1469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 -0.10 0.03 -0.09 0.02 -0.02 -0.01 2 6 -0.02 -0.01 -0.04 -0.02 0.12 0.03 -0.02 0.00 -0.03 3 6 -0.02 0.02 0.00 0.04 0.13 0.06 -0.06 0.03 0.00 4 6 -0.02 0.02 0.00 -0.04 -0.13 0.06 -0.06 0.03 0.00 5 6 -0.02 -0.01 0.04 0.02 -0.12 0.03 -0.02 0.00 0.03 6 6 -0.04 -0.01 0.04 0.10 -0.03 -0.09 0.02 -0.02 0.01 7 6 0.04 -0.01 0.01 0.10 0.12 0.05 -0.02 0.00 -0.02 8 6 0.05 -0.02 0.00 0.08 0.18 0.08 -0.02 0.02 0.00 9 6 0.05 -0.02 0.00 -0.08 -0.18 0.08 -0.02 0.02 0.00 10 6 0.04 -0.01 -0.01 -0.10 -0.12 0.05 -0.02 0.00 0.02 11 6 -0.01 0.03 0.00 0.00 0.00 -0.26 0.05 -0.01 0.00 12 17 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 13 1 0.11 -0.05 -0.14 0.00 -0.02 0.01 0.15 0.04 -0.14 14 1 0.04 -0.02 0.11 0.00 0.20 0.09 0.04 -0.11 0.18 15 1 0.21 -0.07 0.03 0.09 0.20 -0.08 0.54 -0.15 0.01 16 1 0.21 -0.07 -0.03 -0.09 -0.20 -0.08 0.54 -0.15 -0.01 17 1 0.04 -0.02 -0.11 0.00 -0.20 0.09 0.04 -0.11 -0.18 18 1 0.11 -0.05 0.14 0.00 0.02 0.01 0.15 0.04 0.14 19 1 -0.03 0.15 -0.15 0.00 0.03 0.01 -0.01 -0.07 0.04 20 1 -0.11 -0.01 0.19 0.05 0.11 0.10 0.04 0.03 -0.07 21 1 -0.47 0.28 -0.01 0.12 0.30 -0.14 0.24 -0.14 0.01 22 1 -0.47 0.28 0.01 -0.12 -0.30 -0.14 0.24 -0.14 -0.01 23 1 -0.11 -0.01 -0.19 -0.05 -0.11 0.10 0.04 0.03 0.07 24 1 -0.03 0.15 0.15 0.00 -0.03 0.01 -0.01 -0.07 -0.04 25 1 -0.01 0.03 0.00 0.00 0.00 -0.41 0.04 0.00 0.00 19 20 21 A' A" A" Frequencies -- 729.4934 815.5167 870.5222 Red. masses -- 4.3517 3.0304 4.4145 Frc consts -- 1.3644 1.1875 1.9710 IR Inten -- 23.6973 0.1049 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 0.10 -0.06 -0.05 -0.06 0.03 0.01 2 6 0.00 -0.05 -0.10 0.11 0.02 -0.09 0.05 -0.01 -0.17 3 6 0.04 -0.02 -0.01 -0.01 0.18 0.09 -0.01 0.04 0.10 4 6 0.04 -0.02 0.01 0.01 -0.18 0.09 0.01 -0.04 0.10 5 6 0.00 -0.05 0.10 -0.11 -0.02 -0.09 -0.05 0.01 -0.17 6 6 -0.04 -0.02 0.02 -0.10 0.06 -0.05 0.06 -0.03 0.01 7 6 -0.04 -0.04 -0.12 -0.02 0.03 -0.03 0.05 -0.04 0.24 8 6 -0.03 0.00 -0.01 0.03 0.04 0.02 -0.09 -0.10 -0.15 9 6 -0.03 0.00 0.01 -0.03 -0.04 0.02 0.09 0.10 -0.15 10 6 -0.04 -0.04 0.12 0.02 -0.03 -0.03 -0.05 0.04 0.24 11 6 0.10 0.45 0.00 0.00 0.00 0.14 0.00 0.00 -0.08 12 17 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.18 -0.18 -0.15 -0.02 0.08 0.02 -0.11 -0.15 14 1 0.07 0.09 0.06 0.00 -0.16 -0.36 0.06 0.02 -0.13 15 1 -0.23 0.02 0.07 -0.07 0.26 -0.03 -0.09 0.01 0.18 16 1 -0.23 0.02 -0.07 0.07 -0.26 -0.03 0.09 -0.01 0.18 17 1 0.07 0.09 -0.06 0.00 0.16 -0.36 -0.06 -0.02 -0.13 18 1 0.12 -0.18 0.18 0.15 0.02 0.08 -0.02 0.11 -0.15 19 1 -0.09 -0.06 -0.15 0.02 0.01 0.03 -0.06 0.07 0.04 20 1 -0.04 0.06 -0.06 -0.03 -0.09 -0.09 0.04 0.15 0.38 21 1 0.16 -0.16 0.07 0.05 0.05 -0.01 -0.13 -0.04 -0.21 22 1 0.16 -0.16 -0.07 -0.05 -0.05 -0.01 0.13 0.04 -0.21 23 1 -0.04 0.06 0.06 0.03 0.09 -0.09 -0.04 -0.15 0.38 24 1 -0.09 -0.06 0.15 -0.02 -0.01 0.03 0.06 -0.07 0.04 25 1 0.13 0.44 0.00 0.00 0.00 0.50 0.00 0.00 -0.12 22 23 24 A' A' A' Frequencies -- 881.6799 904.7355 940.6441 Red. masses -- 3.6881 3.6883 2.3314 Frc consts -- 1.6892 1.7788 1.2154 IR Inten -- 6.0979 2.3648 0.0472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.09 -0.06 -0.05 -0.09 0.00 -0.01 0.02 2 6 -0.03 0.07 -0.01 -0.10 -0.06 0.16 -0.06 0.12 -0.07 3 6 0.00 -0.09 -0.02 0.08 0.13 0.05 0.02 -0.10 -0.04 4 6 0.00 -0.09 0.02 0.08 0.13 -0.05 0.02 -0.10 0.04 5 6 -0.03 0.07 0.01 -0.10 -0.06 -0.16 -0.06 0.12 0.07 6 6 -0.04 0.09 0.09 -0.06 -0.05 0.09 0.00 -0.01 -0.02 7 6 -0.03 0.07 -0.16 -0.04 -0.06 0.02 -0.02 -0.09 0.06 8 6 -0.03 -0.13 -0.05 0.04 0.08 0.02 0.04 0.08 0.03 9 6 -0.03 -0.13 0.05 0.04 0.08 -0.02 0.04 0.08 -0.03 10 6 -0.03 0.07 0.16 -0.04 -0.06 -0.02 -0.02 -0.09 -0.06 11 6 0.24 -0.13 0.00 0.22 -0.06 0.00 0.07 -0.04 0.00 12 17 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 13 1 0.06 0.02 -0.08 0.01 -0.39 0.07 0.18 0.24 -0.22 14 1 0.01 0.15 0.09 -0.05 -0.02 0.30 0.05 0.29 0.19 15 1 -0.10 -0.01 -0.11 -0.14 0.20 0.08 -0.18 -0.02 -0.09 16 1 -0.10 -0.01 0.11 -0.14 0.20 -0.08 -0.18 -0.02 0.09 17 1 0.01 0.15 -0.09 -0.05 -0.02 -0.30 0.05 0.29 -0.19 18 1 0.06 0.02 0.08 0.01 -0.39 -0.07 0.18 0.24 0.22 19 1 0.20 0.22 -0.01 -0.06 -0.07 0.00 -0.15 -0.21 0.01 20 1 0.07 0.02 -0.31 -0.07 -0.09 0.04 -0.10 -0.14 0.12 21 1 -0.22 -0.05 -0.03 0.04 0.02 0.13 0.07 0.04 0.09 22 1 -0.22 -0.05 0.03 0.04 0.02 -0.13 0.07 0.04 -0.09 23 1 0.07 0.02 0.31 -0.07 -0.09 -0.04 -0.10 -0.14 -0.12 24 1 0.20 0.22 0.01 -0.06 -0.07 0.00 -0.15 -0.21 -0.01 25 1 0.32 -0.20 0.00 0.21 -0.04 0.00 0.11 -0.08 0.00 25 26 27 A" A' A" Frequencies -- 946.2251 957.1708 968.7854 Red. masses -- 1.7351 1.9203 2.2580 Frc consts -- 0.9153 1.0365 1.2486 IR Inten -- 0.6333 1.9403 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.01 -0.02 0.00 0.06 0.09 0.04 2 6 -0.06 0.03 -0.06 -0.07 0.02 0.01 0.04 0.04 -0.09 3 6 0.02 0.00 0.03 0.04 0.00 0.00 0.00 -0.08 0.05 4 6 -0.02 0.00 0.03 0.04 0.00 0.00 0.00 0.08 0.05 5 6 0.06 -0.03 -0.06 -0.07 0.02 -0.01 -0.04 -0.04 -0.09 6 6 -0.01 -0.03 -0.02 -0.01 -0.02 0.00 -0.06 -0.09 0.04 7 6 -0.11 0.05 0.04 0.15 0.02 -0.02 0.03 -0.05 -0.05 8 6 0.04 0.00 -0.02 -0.09 -0.02 -0.02 0.05 0.10 0.02 9 6 -0.04 0.00 -0.02 -0.09 -0.02 0.02 -0.05 -0.10 0.02 10 6 0.11 -0.05 0.04 0.15 0.02 0.02 -0.03 0.05 -0.05 11 6 0.00 0.00 0.08 -0.06 -0.04 0.00 0.00 0.00 0.11 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.15 -0.06 -0.21 0.10 -0.05 -0.10 0.05 0.14 -0.09 14 1 0.03 0.05 0.20 0.01 0.08 0.20 0.04 0.09 -0.08 15 1 0.11 -0.05 0.07 -0.13 0.05 0.01 -0.22 -0.15 0.27 16 1 -0.11 0.05 0.07 -0.13 0.05 -0.01 0.22 0.15 0.27 17 1 -0.03 -0.05 0.20 0.01 0.08 -0.20 -0.04 -0.09 -0.08 18 1 -0.15 0.06 -0.21 0.10 -0.05 0.10 -0.05 -0.14 -0.09 19 1 0.11 -0.06 0.35 -0.06 0.14 -0.32 -0.08 -0.05 -0.17 20 1 0.07 -0.13 -0.28 0.03 0.27 0.28 -0.10 -0.06 0.10 21 1 0.25 -0.07 -0.09 0.23 -0.15 -0.10 -0.09 0.24 -0.08 22 1 -0.25 0.07 -0.09 0.23 -0.15 0.10 0.09 -0.24 -0.08 23 1 -0.07 0.13 -0.28 0.03 0.27 -0.28 0.10 0.06 0.10 24 1 -0.11 0.06 0.35 -0.06 0.14 0.32 0.08 0.05 -0.17 25 1 0.00 0.00 -0.19 -0.05 -0.06 0.00 0.00 0.00 -0.50 28 29 30 A" A" A" Frequencies -- 995.1967 1003.8620 1007.5952 Red. masses -- 1.2087 1.4066 1.9415 Frc consts -- 0.7053 0.8352 1.1613 IR Inten -- 0.9574 0.3286 5.7236 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.06 2 6 -0.02 -0.01 -0.01 0.03 -0.01 0.03 -0.01 0.04 -0.09 3 6 -0.07 0.03 0.00 -0.05 0.00 -0.02 -0.01 0.02 0.05 4 6 0.07 -0.03 0.00 0.05 0.00 -0.02 0.01 -0.02 0.05 5 6 0.02 0.01 -0.01 -0.03 0.01 0.03 0.01 -0.04 -0.09 6 6 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.06 7 6 0.02 -0.02 0.01 0.01 -0.04 0.02 0.05 0.07 -0.08 8 6 0.03 0.00 -0.01 -0.06 0.08 -0.02 -0.08 -0.03 0.06 9 6 -0.03 0.00 -0.01 0.06 -0.08 -0.02 0.08 0.03 0.06 10 6 -0.02 0.02 0.01 -0.01 0.04 0.02 -0.05 -0.07 -0.08 11 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 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 0.03 -0.02 -0.05 -0.06 0.01 0.09 0.09 0.10 -0.16 14 1 -0.01 -0.13 0.06 -0.02 -0.06 -0.09 0.04 0.07 0.05 15 1 0.59 -0.14 -0.03 0.19 -0.07 -0.02 0.20 -0.10 0.15 16 1 -0.59 0.14 -0.03 -0.19 0.07 -0.02 -0.20 0.10 0.15 17 1 0.01 0.13 0.06 0.02 0.06 -0.09 -0.04 -0.07 0.05 18 1 -0.03 0.02 -0.05 0.06 -0.01 0.09 -0.09 -0.10 -0.16 19 1 -0.02 0.01 -0.05 -0.11 -0.12 -0.06 0.11 0.22 -0.12 20 1 -0.04 -0.04 0.06 -0.04 0.00 0.09 0.09 0.22 -0.02 21 1 -0.23 0.17 -0.04 0.56 -0.21 -0.10 0.14 -0.30 0.30 22 1 0.23 -0.17 -0.04 -0.56 0.21 -0.10 -0.14 0.30 0.30 23 1 0.04 0.04 0.06 0.04 0.00 0.09 -0.09 -0.22 -0.02 24 1 0.02 -0.01 -0.05 0.11 0.12 -0.06 -0.11 -0.22 -0.12 25 1 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.04 31 32 33 A' A" A" Frequencies -- 1032.3125 1040.1265 1050.8493 Red. masses -- 2.2832 1.6412 1.8432 Frc consts -- 1.4336 1.0461 1.1992 IR Inten -- 4.1777 3.9319 0.0397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.09 0.05 0.01 0.01 0.09 -0.05 0.01 2 6 0.12 0.04 0.02 -0.06 -0.08 0.00 -0.10 0.04 -0.02 3 6 -0.07 -0.02 -0.01 0.07 0.07 -0.03 0.06 -0.01 0.02 4 6 -0.07 -0.02 0.01 -0.07 -0.07 -0.03 -0.06 0.01 0.02 5 6 0.12 0.04 -0.02 0.06 0.08 0.00 0.10 -0.04 -0.02 6 6 -0.10 0.02 0.09 -0.05 -0.01 0.01 -0.09 0.05 0.01 7 6 0.05 -0.09 -0.01 0.05 0.00 0.00 0.03 -0.07 0.01 8 6 -0.03 0.05 0.01 -0.03 0.01 0.01 -0.02 0.05 -0.02 9 6 -0.03 0.05 -0.01 0.03 -0.01 0.01 0.02 -0.05 -0.02 10 6 0.05 -0.09 0.01 -0.05 0.00 0.00 -0.03 0.07 0.01 11 6 0.07 0.00 0.00 0.00 0.00 0.09 0.00 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 -0.20 -0.01 0.23 0.06 -0.30 -0.09 0.17 0.09 -0.19 14 1 0.00 0.11 -0.34 -0.02 -0.22 0.14 0.00 -0.05 0.27 15 1 0.20 -0.02 -0.16 -0.12 0.22 -0.19 -0.05 0.03 0.02 16 1 0.20 -0.02 0.16 0.12 -0.22 -0.19 0.05 -0.03 0.02 17 1 0.00 0.11 0.34 0.02 0.22 0.14 0.00 0.05 0.27 18 1 -0.20 -0.01 -0.23 -0.06 0.30 -0.09 -0.17 -0.09 -0.19 19 1 -0.05 0.06 -0.21 0.00 0.08 -0.11 -0.07 -0.02 -0.12 20 1 -0.11 -0.02 0.22 -0.02 0.04 0.10 -0.13 -0.12 0.15 21 1 0.13 -0.11 0.12 0.01 -0.04 0.05 0.10 0.04 -0.11 22 1 0.13 -0.11 -0.12 -0.01 0.04 0.05 -0.10 -0.04 -0.11 23 1 -0.11 -0.02 -0.22 0.02 -0.04 0.10 0.13 0.12 0.15 24 1 -0.05 0.06 0.21 0.00 -0.08 -0.11 0.07 0.02 -0.12 25 1 0.05 0.01 0.00 0.00 0.00 -0.58 0.00 0.00 0.65 34 35 36 A' A" A' Frequencies -- 1114.4297 1163.7938 1201.7476 Red. masses -- 2.4068 3.8722 1.1683 Frc consts -- 1.7611 3.0900 0.9941 IR Inten -- 0.7420 3.8318 1.5098 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.03 -0.10 0.07 0.23 0.04 0.01 -0.05 2 6 -0.01 -0.07 -0.05 0.01 -0.11 -0.08 -0.02 0.02 0.00 3 6 0.02 0.01 0.01 0.00 0.08 0.00 0.02 -0.01 -0.01 4 6 0.02 0.01 -0.01 0.00 -0.08 0.00 0.02 -0.01 0.01 5 6 -0.01 -0.07 0.05 -0.01 0.11 -0.08 -0.02 0.02 0.00 6 6 0.03 0.21 -0.03 0.10 -0.07 0.23 0.04 0.01 0.05 7 6 0.01 -0.07 -0.03 -0.07 -0.07 -0.08 -0.01 -0.02 0.00 8 6 -0.03 0.02 0.02 0.07 0.05 0.01 0.00 0.00 0.02 9 6 -0.03 0.02 -0.02 -0.07 -0.05 0.01 0.00 0.00 -0.02 10 6 0.01 -0.07 0.03 0.07 0.07 -0.08 -0.01 -0.02 0.00 11 6 -0.04 -0.04 0.00 0.00 0.00 -0.15 -0.05 0.00 0.00 12 17 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 -0.07 -0.03 -0.31 -0.06 0.04 -0.01 -0.04 14 1 -0.01 -0.28 0.02 0.03 -0.06 -0.01 -0.03 -0.24 0.03 15 1 -0.04 -0.09 0.20 0.04 0.09 -0.03 -0.01 0.17 -0.29 16 1 -0.04 -0.09 -0.20 -0.04 -0.09 -0.03 -0.01 0.17 0.29 17 1 -0.01 -0.28 -0.02 -0.03 0.06 -0.01 -0.03 -0.24 -0.03 18 1 0.02 -0.14 0.07 0.03 0.31 -0.06 0.04 -0.01 0.04 19 1 -0.09 -0.07 -0.14 -0.15 -0.35 0.03 0.06 0.10 0.01 20 1 -0.19 -0.27 0.09 0.07 0.14 -0.12 0.07 0.12 0.00 21 1 0.05 -0.08 0.09 0.06 0.08 -0.02 -0.13 -0.21 0.46 22 1 0.05 -0.08 -0.09 -0.06 -0.08 -0.02 -0.13 -0.21 -0.46 23 1 -0.19 -0.27 -0.09 -0.07 -0.14 -0.12 0.07 0.12 0.00 24 1 -0.09 -0.07 0.14 0.15 0.35 0.03 0.06 0.10 -0.01 25 1 0.30 -0.39 0.00 0.00 0.00 0.34 -0.14 0.08 0.00 37 38 39 A" A' A" Frequencies -- 1205.6075 1209.3364 1226.9858 Red. masses -- 1.8113 1.0479 1.1396 Frc consts -- 1.5511 0.9030 1.0109 IR Inten -- 1.3765 0.1698 2.2077 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 -0.04 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 2 6 0.01 0.02 0.01 0.00 -0.01 0.02 0.00 0.01 0.00 3 6 0.01 -0.04 -0.01 0.01 0.00 0.02 0.03 0.00 0.01 4 6 -0.01 0.04 -0.01 0.01 0.00 -0.02 -0.03 0.00 0.01 5 6 -0.01 -0.02 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 6 6 -0.05 -0.17 -0.04 -0.01 -0.01 0.00 0.02 0.05 -0.01 7 6 0.00 0.03 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.00 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.01 9 6 -0.02 0.00 0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.01 10 6 0.00 -0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 11 6 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 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 0.00 -0.06 0.01 0.01 0.29 0.03 0.05 0.40 -0.02 14 1 -0.05 -0.42 -0.01 0.00 0.06 0.00 -0.03 -0.34 0.03 15 1 -0.02 -0.03 -0.01 -0.07 -0.22 0.44 0.00 0.02 0.00 16 1 0.02 0.03 -0.01 -0.07 -0.22 -0.44 0.00 -0.02 0.00 17 1 0.05 0.42 -0.01 0.00 0.06 0.00 0.03 0.34 0.03 18 1 0.00 0.06 0.01 0.01 0.29 -0.03 -0.05 -0.40 -0.02 19 1 0.09 0.13 0.04 0.12 0.21 0.00 -0.19 -0.34 0.01 20 1 0.21 0.36 -0.01 0.02 0.03 0.01 0.11 0.19 -0.01 21 1 0.00 0.01 0.03 -0.05 -0.14 0.28 -0.01 -0.01 0.00 22 1 0.00 -0.01 0.03 -0.05 -0.14 -0.28 0.01 0.01 0.00 23 1 -0.21 -0.36 -0.01 0.02 0.03 -0.01 -0.11 -0.19 -0.01 24 1 -0.09 -0.13 0.04 0.12 0.21 0.00 0.19 0.34 0.01 25 1 0.00 0.00 0.39 -0.05 0.08 0.00 0.00 0.00 -0.19 40 41 42 A' A' A' Frequencies -- 1228.3665 1271.2905 1274.3796 Red. masses -- 1.0741 1.2515 1.1666 Frc consts -- 0.9549 1.1917 1.1163 IR Inten -- 2.9531 1.6639 11.4463 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.05 0.07 0.05 0.02 0.03 2 6 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 3 6 -0.03 0.00 0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 4 6 -0.03 0.00 -0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.01 6 6 0.01 0.01 -0.01 0.00 -0.05 -0.07 0.05 0.02 -0.03 7 6 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 8 6 0.02 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.00 0.01 9 6 0.02 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.00 -0.01 10 6 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.00 11 6 -0.04 0.00 0.00 -0.01 0.05 0.00 0.03 -0.05 0.00 12 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.04 -0.26 0.02 -0.01 -0.03 0.00 -0.02 -0.30 -0.02 14 1 0.03 0.35 -0.02 0.02 0.16 0.00 0.04 0.32 0.01 15 1 0.05 -0.07 0.10 0.05 0.09 -0.18 0.05 -0.01 -0.02 16 1 0.05 -0.07 -0.10 0.05 0.09 0.18 0.05 -0.01 0.02 17 1 0.03 0.35 0.02 0.02 0.16 0.00 0.04 0.32 -0.01 18 1 -0.04 -0.26 -0.02 -0.01 -0.03 0.00 -0.02 -0.30 0.02 19 1 -0.11 -0.21 0.03 0.21 0.35 0.03 0.07 0.13 -0.01 20 1 0.17 0.30 -0.01 -0.08 -0.16 0.01 -0.12 -0.24 0.00 21 1 -0.11 -0.07 0.20 0.03 -0.06 0.08 0.01 -0.06 0.09 22 1 -0.11 -0.07 -0.20 0.03 -0.06 -0.08 0.01 -0.06 -0.09 23 1 0.17 0.30 0.01 -0.08 -0.16 -0.01 -0.12 -0.24 0.00 24 1 -0.11 -0.21 -0.03 0.21 0.35 -0.03 0.07 0.13 0.01 25 1 0.20 -0.24 0.00 0.47 -0.43 0.00 -0.44 0.42 0.00 43 44 45 A" A' A' Frequencies -- 1279.1556 1346.7403 1366.7920 Red. masses -- 1.2653 2.2750 1.9147 Frc consts -- 1.2198 2.4311 2.1075 IR Inten -- 7.0428 8.1876 0.4445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.02 0.09 -0.05 -0.10 -0.05 -0.07 0.04 2 6 0.01 -0.02 -0.01 0.01 0.14 0.02 0.02 0.09 0.00 3 6 0.03 0.01 0.01 -0.01 -0.04 0.04 0.00 -0.02 0.02 4 6 -0.03 -0.01 0.01 -0.01 -0.04 -0.04 0.00 -0.02 -0.02 5 6 -0.01 0.02 -0.01 0.01 0.14 -0.02 0.02 0.09 0.00 6 6 0.09 -0.02 0.02 0.09 -0.05 0.10 -0.05 -0.07 -0.04 7 6 -0.02 -0.02 -0.01 -0.05 -0.06 -0.01 0.07 0.13 0.01 8 6 -0.02 0.02 0.00 0.00 0.02 -0.02 -0.02 -0.03 0.04 9 6 0.02 -0.02 0.00 0.00 0.02 0.02 -0.02 -0.03 -0.04 10 6 0.02 0.02 -0.01 -0.05 -0.06 0.01 0.07 0.13 -0.01 11 6 0.00 0.00 -0.01 -0.11 0.04 0.00 0.03 0.02 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 0.27 0.00 -0.01 -0.41 0.00 -0.05 -0.22 0.03 14 1 -0.03 -0.35 0.00 -0.03 -0.13 0.01 -0.02 -0.28 0.00 15 1 0.00 0.02 0.00 -0.06 -0.16 0.28 -0.03 -0.07 0.11 16 1 0.00 -0.02 0.00 -0.06 -0.16 -0.28 -0.03 -0.07 -0.11 17 1 0.03 0.35 0.00 -0.03 -0.13 -0.01 -0.02 -0.28 0.00 18 1 -0.01 -0.27 0.00 -0.01 -0.41 0.00 -0.05 -0.22 -0.03 19 1 0.21 0.33 0.02 0.16 0.24 0.02 -0.13 -0.26 0.06 20 1 -0.18 -0.33 -0.01 -0.04 -0.06 -0.03 -0.19 -0.30 0.05 21 1 0.02 0.02 -0.02 0.07 0.08 -0.17 -0.07 -0.14 0.25 22 1 -0.02 -0.02 -0.02 0.07 0.08 0.17 -0.07 -0.14 -0.25 23 1 0.18 0.33 -0.01 -0.04 -0.06 0.03 -0.19 -0.30 -0.05 24 1 -0.21 -0.33 0.02 0.16 0.24 -0.02 -0.13 -0.26 -0.06 25 1 0.00 0.00 -0.02 0.10 -0.18 0.00 0.12 -0.06 0.00 46 47 48 A" A" A" Frequencies -- 1369.9286 1396.7307 1414.3111 Red. masses -- 1.4712 2.0329 1.5791 Frc consts -- 1.6267 2.3366 1.8610 IR Inten -- 2.9578 0.0115 0.0360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.03 0.12 0.00 0.01 0.02 0.00 2 6 0.02 0.11 0.00 -0.01 -0.09 0.00 -0.01 -0.03 0.02 3 6 0.00 -0.02 -0.03 0.00 0.01 0.02 0.03 0.09 -0.06 4 6 0.00 0.02 -0.03 0.00 -0.01 0.02 -0.03 -0.09 -0.06 5 6 -0.02 -0.11 0.00 0.01 0.09 0.00 0.01 0.03 0.02 6 6 0.02 0.02 0.03 -0.03 -0.12 0.00 -0.01 -0.02 0.00 7 6 0.03 0.06 -0.01 0.07 0.13 0.00 0.01 0.02 -0.02 8 6 -0.01 -0.01 -0.02 -0.02 -0.03 -0.02 -0.04 -0.07 0.06 9 6 0.01 0.01 -0.02 0.02 0.03 -0.02 0.04 0.07 0.06 10 6 -0.03 -0.06 -0.01 -0.07 -0.13 0.00 -0.01 -0.02 -0.02 11 6 0.00 0.00 -0.01 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 -0.05 -0.41 0.02 0.03 0.25 -0.02 -0.01 0.04 0.03 14 1 -0.04 -0.34 0.00 0.02 0.16 -0.02 0.00 0.02 0.02 15 1 -0.04 -0.12 0.16 0.03 0.08 -0.12 -0.05 -0.20 0.46 16 1 0.04 0.12 0.16 -0.03 -0.08 -0.12 0.05 0.20 0.46 17 1 0.04 0.34 0.00 -0.02 -0.16 -0.02 0.00 -0.02 0.02 18 1 0.05 0.41 0.02 -0.03 -0.25 -0.02 0.01 -0.04 0.03 19 1 -0.10 -0.20 0.03 -0.14 -0.31 0.07 0.00 -0.02 -0.02 20 1 -0.15 -0.25 0.02 -0.23 -0.35 0.06 -0.01 0.00 -0.01 21 1 -0.04 -0.07 0.10 -0.06 -0.10 0.13 0.09 0.17 -0.43 22 1 0.04 0.07 0.10 0.06 0.10 0.13 -0.09 -0.17 -0.43 23 1 0.15 0.25 0.02 0.23 0.35 0.06 0.01 0.00 -0.01 24 1 0.10 0.20 0.03 0.14 0.31 0.07 0.00 0.02 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.01 49 50 51 A' A" A' Frequencies -- 1422.3221 1425.3559 1480.0431 Red. masses -- 2.0445 1.6030 1.1008 Frc consts -- 2.4368 1.9188 1.4207 IR Inten -- 0.0828 0.0347 0.9020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.15 0.01 0.00 -0.02 0.00 0.01 0.01 2 6 0.02 0.06 -0.04 -0.01 -0.04 0.03 0.01 0.00 -0.04 3 6 0.00 -0.01 0.01 0.02 0.08 -0.06 0.00 0.00 0.01 4 6 0.00 -0.01 -0.01 -0.02 -0.08 -0.06 0.00 0.00 -0.01 5 6 0.02 0.06 0.04 0.01 0.04 0.03 0.01 0.00 0.04 6 6 -0.07 0.02 -0.15 -0.01 0.00 -0.02 0.00 0.01 -0.01 7 6 -0.02 -0.06 0.05 -0.01 -0.02 0.04 -0.01 -0.01 -0.04 8 6 0.01 0.01 -0.01 0.04 0.08 -0.07 0.00 0.00 0.01 9 6 0.01 0.01 0.01 -0.04 -0.08 -0.07 0.00 0.00 -0.01 10 6 -0.02 -0.06 -0.05 0.01 0.02 0.04 -0.01 -0.01 0.04 11 6 0.10 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.29 0.04 -0.01 0.08 0.03 -0.26 0.02 0.16 14 1 0.01 -0.30 0.06 0.00 0.05 0.03 0.11 -0.02 0.29 15 1 -0.01 -0.03 0.03 -0.05 -0.18 0.41 0.00 0.01 -0.01 16 1 -0.01 -0.03 -0.03 0.05 0.18 0.41 0.00 0.01 0.01 17 1 0.01 -0.30 -0.06 0.00 -0.05 0.03 0.11 -0.02 -0.29 18 1 -0.10 -0.29 -0.04 0.01 -0.08 0.03 -0.26 0.02 -0.16 19 1 0.01 0.25 -0.14 0.00 0.03 0.02 0.24 -0.08 0.29 20 1 0.28 0.28 -0.11 0.02 0.02 0.02 -0.18 0.17 0.30 21 1 0.01 0.04 -0.04 -0.10 -0.18 0.46 0.01 0.02 -0.03 22 1 0.01 0.04 0.04 0.10 0.18 0.46 0.01 0.02 0.03 23 1 0.28 0.28 0.11 -0.02 -0.02 0.02 -0.18 0.17 -0.30 24 1 0.01 0.25 0.14 0.00 -0.03 0.02 0.24 -0.08 -0.29 25 1 -0.06 0.15 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 52 53 54 A" A" A' Frequencies -- 1480.8349 1491.1797 1497.5517 Red. masses -- 1.0813 1.0793 1.1208 Frc consts -- 1.3971 1.4141 1.4810 IR Inten -- 2.2635 4.2807 0.5846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.04 2 6 0.01 0.00 -0.03 -0.02 0.00 0.05 0.01 -0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 0.00 -0.03 0.02 0.00 0.05 0.01 -0.01 0.04 6 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.04 7 6 0.01 0.01 0.05 0.00 0.00 0.03 0.01 0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 -0.01 0.05 0.00 0.00 0.03 0.01 0.01 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.21 0.03 0.13 0.37 -0.04 -0.24 -0.32 0.09 0.21 14 1 0.08 -0.01 0.23 -0.15 -0.01 -0.40 0.14 0.04 0.36 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 17 1 -0.08 0.01 0.23 0.15 0.01 -0.40 0.14 0.04 -0.36 18 1 0.21 -0.03 0.13 -0.37 0.04 -0.24 -0.32 0.09 -0.21 19 1 -0.26 0.11 -0.33 -0.14 0.06 -0.18 -0.20 0.04 -0.22 20 1 0.21 -0.17 -0.34 0.12 -0.10 -0.19 0.12 -0.16 -0.24 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 23 1 -0.21 0.17 -0.34 -0.12 0.10 -0.19 0.12 -0.16 0.24 24 1 0.26 -0.11 -0.33 0.14 -0.06 -0.18 -0.20 0.04 0.22 25 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.04 0.00 55 56 57 A' A' A' Frequencies -- 1715.0432 1736.6358 2987.3730 Red. masses -- 6.1484 6.2887 1.0624 Frc consts -- 10.6553 11.1745 5.5864 IR Inten -- 4.0333 4.0542 11.6535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 0.01 -0.03 0.00 0.03 3 6 -0.02 -0.06 0.47 0.00 0.01 -0.06 0.00 0.00 0.00 4 6 -0.02 -0.06 -0.47 0.00 0.01 0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.06 0.00 0.00 -0.01 -0.03 0.00 -0.03 6 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 0.02 8 6 0.00 -0.01 0.06 -0.03 -0.05 0.48 0.00 0.00 0.00 9 6 0.00 -0.01 -0.06 -0.03 -0.05 -0.48 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.06 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.01 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 0.13 0.19 -0.13 -0.02 -0.02 0.02 -0.19 0.01 -0.24 14 1 -0.01 0.11 -0.11 0.00 -0.01 0.02 0.56 -0.06 -0.18 15 1 0.10 0.36 -0.17 -0.01 -0.05 0.03 0.00 0.02 0.01 16 1 0.10 0.36 0.17 -0.01 -0.05 -0.03 0.00 0.02 -0.01 17 1 -0.01 0.11 0.11 0.00 -0.01 -0.02 0.56 -0.06 0.18 18 1 0.13 0.19 0.13 -0.02 -0.02 -0.02 -0.19 0.01 0.24 19 1 0.00 0.03 -0.02 0.02 0.17 -0.13 0.10 -0.06 -0.08 20 1 0.02 0.02 -0.01 0.13 0.11 -0.13 -0.14 0.08 -0.11 21 1 0.02 0.04 -0.02 0.18 0.32 -0.16 0.00 0.01 0.00 22 1 0.02 0.04 0.02 0.18 0.32 0.16 0.00 0.01 0.00 23 1 0.02 0.02 0.01 0.13 0.11 0.13 -0.14 0.08 0.11 24 1 0.00 0.03 0.02 0.02 0.17 0.13 0.10 -0.06 0.08 25 1 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A" A' Frequencies -- 2987.6116 2997.8030 2997.8052 Red. masses -- 1.0625 1.0601 1.0600 Frc consts -- 5.5877 5.6130 5.6126 IR Inten -- 19.3857 95.1699 7.0106 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 0.03 0.00 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 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 -0.03 0.00 -0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 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 0.01 0.00 0.00 0.05 0.00 0.00 -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 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.05 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 0.19 -0.01 0.25 -0.06 0.00 -0.08 -0.06 0.00 -0.08 14 1 -0.56 0.06 0.18 0.18 -0.02 -0.06 0.20 -0.02 -0.06 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.56 -0.06 0.18 -0.18 0.02 -0.06 0.20 -0.02 0.06 18 1 -0.19 0.01 0.25 0.06 0.00 -0.08 -0.06 0.00 0.08 19 1 0.09 -0.05 -0.07 0.34 -0.21 -0.30 -0.35 0.21 0.31 20 1 -0.13 0.07 -0.10 -0.33 0.18 -0.25 0.31 -0.16 0.24 21 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 22 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 23 1 0.13 -0.07 -0.10 0.33 -0.18 -0.25 0.31 -0.16 -0.24 24 1 -0.09 0.05 -0.07 -0.34 0.21 -0.30 -0.35 0.21 -0.31 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 -- 3019.3020 3019.3743 3023.2361 Red. masses -- 1.0988 1.0985 1.1007 Frc consts -- 5.9019 5.9006 5.9273 IR Inten -- 23.4751 5.3366 59.0415 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 -0.05 0.00 -0.03 -0.04 0.00 -0.03 0.03 0.00 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 0.05 0.00 -0.03 -0.04 0.00 0.03 0.03 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.05 -0.03 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 0.03 -0.01 0.00 0.03 -0.02 0.00 0.05 -0.03 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 0.32 -0.02 0.47 0.31 -0.02 0.46 -0.17 0.01 -0.25 14 1 0.25 -0.03 -0.10 0.23 -0.02 -0.09 -0.19 0.02 0.07 15 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 16 1 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 17 1 -0.25 0.03 -0.10 0.23 -0.02 0.09 -0.19 0.02 -0.07 18 1 -0.32 0.02 0.47 0.31 -0.02 -0.46 -0.17 0.01 0.25 19 1 0.14 -0.09 -0.13 -0.16 0.09 0.15 -0.26 0.16 0.25 20 1 0.17 -0.09 0.14 -0.20 0.11 -0.16 -0.32 0.17 -0.27 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.17 0.09 0.14 -0.20 0.11 0.16 -0.32 0.17 0.27 24 1 -0.14 0.09 -0.13 -0.16 0.09 -0.15 -0.26 0.16 -0.25 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 -- 3023.3696 3153.6970 3158.1634 Red. masses -- 1.1012 1.0842 1.0847 Frc consts -- 5.9308 6.3532 6.3743 IR Inten -- 3.2654 7.3015 6.1356 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 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.03 5 6 0.03 0.00 -0.01 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 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 10 6 -0.05 0.03 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 0.15 -0.01 0.22 0.00 0.00 0.00 0.01 0.00 0.02 14 1 0.17 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 0.59 0.35 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.17 -0.59 0.35 17 1 -0.17 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.01 0.22 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 -0.29 0.17 0.27 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.32 0.17 -0.27 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.30 0.54 0.35 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.30 -0.54 0.35 0.00 0.00 0.00 23 1 0.32 -0.17 -0.27 -0.01 0.01 0.01 0.00 0.00 0.00 24 1 0.29 -0.17 0.27 0.01 0.00 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A' A' A' Frequencies -- 3175.6079 3179.6397 3223.0629 Red. masses -- 1.0968 1.0968 1.0896 Frc consts -- 6.5166 6.5332 6.6686 IR Inten -- 49.2345 38.2633 1.5271 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 -0.01 -0.05 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.05 0.04 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 -0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.05 0.04 0.00 0.00 0.00 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 0.06 0.06 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 0.01 0.00 0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.04 0.02 0.17 0.58 0.35 0.00 0.00 0.00 16 1 0.01 0.04 -0.02 0.17 0.58 -0.35 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.30 0.53 0.35 -0.02 -0.04 -0.02 0.00 0.00 0.00 22 1 0.30 0.53 -0.35 -0.02 -0.04 0.02 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 -0.01 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 -0.71 -0.70 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 -- 1527.305592523.578622691.37255 X -0.05624 0.99842 0.00000 Y 0.99842 0.05624 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05671 0.03432 0.03218 Rotational constants (GHZ): 1.18165 0.71515 0.67057 Zero-point vibrational energy 553673.3 (Joules/Mol) 132.33110 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.39 196.00 243.68 253.72 258.64 (Kelvin) 370.12 464.36 552.57 576.62 582.31 629.24 653.57 766.57 771.12 909.40 964.87 969.22 991.83 1049.58 1173.35 1252.49 1268.54 1301.71 1353.38 1361.41 1377.15 1393.86 1431.86 1444.33 1449.70 1485.27 1496.51 1511.94 1603.41 1674.44 1729.04 1734.60 1739.96 1765.36 1767.34 1829.10 1833.55 1840.42 1937.66 1966.51 1971.02 2009.58 2034.88 2046.40 2050.77 2129.45 2130.59 2145.47 2154.64 2467.56 2498.63 4298.16 4298.50 4313.16 4313.17 4344.10 4344.20 4349.76 4349.95 4537.46 4543.89 4568.99 4574.79 4637.26 Zero-point correction= 0.210883 (Hartree/Particle) Thermal correction to Energy= 0.221136 Thermal correction to Enthalpy= 0.222080 Thermal correction to Gibbs Free Energy= 0.175435 Sum of electronic and zero-point Energies= -886.940789 Sum of electronic and thermal Energies= -886.930536 Sum of electronic and thermal Enthalpies= -886.929592 Sum of electronic and thermal Free Energies= -886.976237 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.765 41.849 98.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.718 Vibrational 136.987 35.887 25.983 Vibration 1 0.604 1.949 3.447 Vibration 2 0.614 1.917 2.856 Vibration 3 0.625 1.880 2.443 Vibration 4 0.628 1.872 2.367 Vibration 5 0.629 1.867 2.331 Vibration 6 0.667 1.751 1.680 Vibration 7 0.708 1.630 1.296 Vibration 8 0.753 1.504 1.023 Vibration 9 0.767 1.468 0.960 Vibration 10 0.770 1.460 0.945 Vibration 11 0.798 1.389 0.835 Vibration 12 0.813 1.351 0.783 Vibration 13 0.888 1.177 0.581 Vibration 14 0.891 1.171 0.574 Q Log10(Q) Ln(Q) Total Bot 0.202160D-80 -80.694305 -185.805503 Total V=0 0.201813D+17 16.304950 37.543535 Vib (Bot) 0.184617D-94 -94.733729 -218.132472 Vib (Bot) 1 0.204486D+01 0.310663 0.715328 Vib (Bot) 2 0.149415D+01 0.174393 0.401555 Vib (Bot) 3 0.119013D+01 0.075593 0.174059 Vib (Bot) 4 0.114041D+01 0.057061 0.131388 Vib (Bot) 5 0.111740D+01 0.048210 0.111008 Vib (Bot) 6 0.756054D+00 -0.121447 -0.279643 Vib (Bot) 7 0.581482D+00 -0.235464 -0.542175 Vib (Bot) 8 0.469442D+00 -0.328418 -0.756210 Vib (Bot) 9 0.444485D+00 -0.352143 -0.810840 Vib (Bot) 10 0.438859D+00 -0.357675 -0.823577 Vib (Bot) 11 0.396106D+00 -0.402188 -0.926073 Vib (Bot) 12 0.376210D+00 -0.424569 -0.977607 Vib (Bot) 13 0.299391D+00 -0.523761 -1.206004 Vib (Bot) 14 0.296743D+00 -0.527620 -1.214890 Vib (V=0) 0.184300D+03 2.265526 5.216566 Vib (V=0) 1 0.260510D+01 0.415824 0.957471 Vib (V=0) 2 0.207559D+01 0.317141 0.730244 Vib (V=0) 3 0.179089D+01 0.253069 0.582713 Vib (V=0) 4 0.174520D+01 0.241846 0.556872 Vib (V=0) 5 0.172417D+01 0.236580 0.544745 Vib (V=0) 6 0.140643D+01 0.148119 0.341055 Vib (V=0) 7 0.126689D+01 0.102739 0.236566 Vib (V=0) 8 0.118584D+01 0.074026 0.170451 Vib (V=0) 9 0.116900D+01 0.067816 0.156152 Vib (V=0) 10 0.116528D+01 0.066430 0.152961 Vib (V=0) 11 0.113789D+01 0.056099 0.129173 Vib (V=0) 12 0.112573D+01 0.051433 0.118429 Vib (V=0) 13 0.108278D+01 0.034541 0.079534 Vib (V=0) 14 0.108143D+01 0.033997 0.078281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.115293D+07 6.061805 13.957821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017416 -0.002315094 0.005475672 2 6 0.000462575 -0.000829161 0.001875060 3 6 0.001648641 0.000632398 0.004183471 4 6 0.001648641 0.000632398 -0.004183471 5 6 0.000462575 -0.000829161 -0.001875060 6 6 0.000017416 -0.002315094 -0.005475672 7 6 0.000363713 -0.000333871 -0.001697181 8 6 -0.001453320 -0.000971836 -0.003947815 9 6 -0.001453320 -0.000971836 0.003947815 10 6 0.000363713 -0.000333871 0.001697181 11 6 0.017060923 -0.001559863 0.000000000 12 17 -0.017801710 0.009745891 0.000000000 13 1 -0.000181378 0.000701909 0.000648081 14 1 -0.000266424 -0.001168765 0.000247666 15 1 -0.000210743 0.000068435 0.000440570 16 1 -0.000210743 0.000068435 -0.000440570 17 1 -0.000266424 -0.001168765 -0.000247666 18 1 -0.000181378 0.000701909 -0.000648081 19 1 -0.000348974 0.000941398 -0.000497474 20 1 0.000673654 -0.000738684 -0.000602431 21 1 0.000058311 0.000081452 -0.000437063 22 1 0.000058311 0.000081452 0.000437063 23 1 0.000673654 -0.000738684 0.000602431 24 1 -0.000348974 0.000941398 0.000497474 25 1 -0.000786153 -0.000322391 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017801710 RMS 0.003428152 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 --- 0.00098 0.00167 0.00261 0.00841 0.00947 Eigenvalues --- 0.01139 0.01282 0.01437 0.01623 0.02462 Eigenvalues --- 0.02701 0.03070 0.03478 0.03994 0.04505 Eigenvalues --- 0.04690 0.04817 0.05032 0.05118 0.05150 Eigenvalues --- 0.05646 0.05832 0.05842 0.05976 0.06123 Eigenvalues --- 0.06840 0.07870 0.08319 0.09030 0.09713 Eigenvalues --- 0.10327 0.11875 0.13268 0.13663 0.14580 Eigenvalues --- 0.15626 0.15966 0.16457 0.20695 0.21544 Eigenvalues --- 0.22138 0.22762 0.24342 0.26589 0.27728 Eigenvalues --- 0.29270 0.38875 0.41056 0.45374 0.46226 Eigenvalues --- 0.54334 0.57392 0.60770 0.71084 0.71734 Eigenvalues --- 0.72740 0.74503 0.76985 0.77185 0.77865 Eigenvalues --- 0.77900 0.79139 0.80417 0.82140 0.92401 Eigenvalues --- 0.93027 0.97530 1.41417 1.44507 Angle between quadratic step and forces= 52.49 degrees. ClnCor: largest displacement from symmetrization is 3.93D-09 for atom 18. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.67D-15 for atom 15. TrRot= -0.004920 0.003286 0.000000 -0.000284 0.000000 -0.000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49624 0.00002 0.00000 0.00916 0.00446 -0.49178 Y1 0.37776 -0.00232 0.00000 0.00226 0.00582 0.38357 Z1 -1.46284 0.00548 0.00000 0.01554 0.01554 -1.44729 X2 -3.03679 0.00046 0.00000 0.01673 0.01212 -3.02467 Y2 0.56295 -0.00083 0.00000 -0.02551 -0.02051 0.54244 Z2 -2.84782 0.00188 0.00000 0.01237 0.01237 -2.83545 X3 -5.30144 0.00165 0.00000 0.01850 0.01349 -5.28795 Y3 -0.14891 0.00063 0.00000 -0.01667 -0.01039 -0.15930 Z3 -1.26668 0.00418 0.00000 0.00491 0.00491 -1.26177 X4 -5.30144 0.00165 0.00000 0.01850 0.01349 -5.28795 Y4 -0.14891 0.00063 0.00000 -0.01667 -0.01039 -0.15930 Z4 1.26668 -0.00418 0.00000 -0.00491 -0.00491 1.26177 X5 -3.03679 0.00046 0.00000 0.01673 0.01212 -3.02467 Y5 0.56295 -0.00083 0.00000 -0.02551 -0.02051 0.54244 Z5 2.84782 -0.00188 0.00000 -0.01237 -0.01237 2.83545 X6 -0.49624 0.00002 0.00000 0.00916 0.00446 -0.49178 Y6 0.37776 -0.00232 0.00000 0.00226 0.00582 0.38357 Z6 1.46284 -0.00548 0.00000 -0.01554 -0.01554 1.44729 X7 1.69490 0.00036 0.00000 -0.00066 -0.00466 1.69024 Y7 1.61213 -0.00033 0.00000 0.00807 0.01040 1.62252 Z7 2.88561 -0.00170 0.00000 -0.01481 -0.01481 2.87080 X8 3.73599 -0.00145 0.00000 0.01239 0.00902 3.74501 Y8 2.75428 -0.00097 0.00000 -0.01906 -0.01790 2.73638 Z8 1.26290 -0.00395 0.00000 -0.00448 -0.00448 1.25842 X9 3.73599 -0.00145 0.00000 0.01239 0.00902 3.74501 Y9 2.75428 -0.00097 0.00000 -0.01906 -0.01790 2.73638 Z9 -1.26290 0.00395 0.00000 0.00448 0.00448 -1.25842 X10 1.69490 0.00036 0.00000 -0.00066 -0.00466 1.69024 Y10 1.61213 -0.00033 0.00000 0.00807 0.01040 1.62252 Z10 -2.88561 0.00170 0.00000 0.01481 0.01481 -2.87080 X11 -0.06142 0.01706 0.00000 0.03817 0.03209 -0.02933 Y11 -2.03920 -0.00156 0.00000 0.00279 0.00609 -2.03311 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.04265 -0.01780 0.00000 -0.10603 -0.11300 2.92965 Y12 -3.68100 0.00975 0.00000 0.07484 0.07646 -3.60453 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 -2.96763 -0.00018 0.00000 0.02478 0.01949 -2.94814 Y13 -0.61303 0.00070 0.00000 -0.03532 -0.03036 -0.64339 Z13 -4.56274 0.00065 0.00000 0.02212 0.02212 -4.54062 X14 -3.27187 -0.00027 0.00000 -0.00167 -0.00518 -3.27705 Y14 2.52052 -0.00117 0.00000 -0.03804 -0.03289 2.48762 Z14 -3.52018 0.00025 0.00000 -0.00896 -0.00896 -3.52914 X15 -7.01523 -0.00021 0.00000 0.01249 0.00720 -7.00803 Y15 -0.64988 0.00007 0.00000 -0.00446 0.00280 -0.64707 Z15 -2.28600 0.00044 0.00000 0.00881 0.00881 -2.27720 X16 -7.01523 -0.00021 0.00000 0.01249 0.00720 -7.00803 Y16 -0.64988 0.00007 0.00000 -0.00446 0.00280 -0.64707 Z16 2.28600 -0.00044 0.00000 -0.00881 -0.00881 2.27720 X17 -3.27187 -0.00027 0.00000 -0.00167 -0.00518 -3.27705 Y17 2.52052 -0.00117 0.00000 -0.03804 -0.03289 2.48762 Z17 3.52018 -0.00025 0.00000 0.00896 0.00896 3.52914 X18 -2.96763 -0.00018 0.00000 0.02478 0.01949 -2.94814 Y18 -0.61303 0.00070 0.00000 -0.03532 -0.03036 -0.64339 Z18 4.56274 -0.00065 0.00000 -0.02212 -0.02212 4.54062 X19 2.54206 -0.00035 0.00000 -0.01715 -0.02193 2.52013 Y19 0.21448 0.00094 0.00000 0.02780 0.02966 0.24414 Z19 4.17478 -0.00050 0.00000 0.01350 0.01350 4.18828 X20 0.91406 0.00067 0.00000 0.00071 -0.00244 0.91162 Y20 3.10123 -0.00074 0.00000 0.02428 0.02704 3.12827 Z20 4.11053 -0.00060 0.00000 -0.03830 -0.03830 4.07223 X21 5.30087 0.00006 0.00000 0.02111 0.01823 5.31910 Y21 3.61958 0.00008 0.00000 -0.03127 -0.03101 3.58857 Z21 2.27882 -0.00044 0.00000 -0.00779 -0.00779 2.27103 X22 5.30087 0.00006 0.00000 0.02111 0.01823 5.31910 Y22 3.61958 0.00008 0.00000 -0.03127 -0.03101 3.58857 Z22 -2.27882 0.00044 0.00000 0.00779 0.00779 -2.27103 X23 0.91406 0.00067 0.00000 0.00071 -0.00244 0.91162 Y23 3.10123 -0.00074 0.00000 0.02428 0.02704 3.12827 Z23 -4.11053 0.00060 0.00000 0.03830 0.03830 -4.07223 X24 2.54206 -0.00035 0.00000 -0.01715 -0.02193 2.52013 Y24 0.21448 0.00094 0.00000 0.02780 0.02966 0.24414 Z24 -4.17478 0.00050 0.00000 -0.01350 -0.01350 -4.18828 X25 -1.51802 -0.00079 0.00000 -0.01181 -0.01868 -1.53669 Y25 -3.47483 -0.00032 0.00000 0.04797 0.05212 -3.42271 Z25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 15:56:33 2013.