Entering Link 1 = C:\G09W\l1.exe PID= 844. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 28-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_G1_FRE.chk --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.61294 -0.47862 -0.74746 H 1.5156 0.12374 -0.74238 H 0.6031 -1.05837 -1.66408 C -0.61294 0.47862 -0.74746 H -0.6031 1.05837 -1.66408 H -1.5156 -0.12374 -0.74238 C -0.61294 1.41298 0.43857 H -0.80587 0.96135 1.3956 C 0.61294 -1.41298 0.43857 H 0.80587 -0.96135 1.3956 C -0.38572 2.70761 0.36605 H -0.38337 3.33235 1.23895 H -0.196 3.19849 -0.57106 C 0.38572 -2.70761 0.36605 H 0.196 -3.19849 -0.57106 H 0.38337 -3.33235 1.23895 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 0.612935 -0.478621 -0.747460 2 1 0 1.515602 0.123742 -0.742379 3 1 0 0.603104 -1.058370 -1.664078 4 6 0 -0.612935 0.478621 -0.747460 5 1 0 -0.603104 1.058370 -1.664078 6 1 0 -1.515602 -0.123742 -0.742379 7 6 0 -0.612935 1.412979 0.438568 8 1 0 -0.805868 0.961352 1.395598 9 6 0 0.612935 -1.412979 0.438568 10 1 0 0.805868 -0.961352 1.395598 11 6 0 -0.385724 2.707606 0.366054 12 1 0 -0.383374 3.332346 1.238950 13 1 0 -0.196002 3.198489 -0.571062 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555336 2.157924 2.163627 0.000000 5 H 2.163627 2.492383 2.436293 1.084617 0.000000 6 H 2.157924 3.041290 2.492383 1.085207 1.754870 7 C 2.547071 2.754530 3.465175 1.509863 2.132361 8 H 2.946052 3.265235 3.927607 2.205210 3.067922 9 C 1.509863 2.137979 2.132361 2.547071 3.465175 10 H 2.205210 2.500419 3.067922 2.946052 3.927607 11 C 3.519840 3.394115 4.391104 2.501982 2.624627 12 H 4.411567 4.222193 5.355287 3.484576 3.694160 13 H 3.769169 3.523210 4.467002 2.757287 2.437319 14 C 2.501982 3.243729 2.624627 3.519840 4.391104 15 H 2.757287 3.578814 2.437319 3.769169 4.467002 16 H 3.484576 4.141515 3.694160 4.411567 5.355287 6 7 8 9 10 6 H 0.000000 7 C 2.137979 0.000000 8 H 2.500419 1.075684 0.000000 9 C 2.754530 3.080389 2.926834 0.000000 10 H 3.265235 2.926834 2.508881 1.075684 0.000000 11 C 3.243729 1.316413 2.070238 4.240495 3.992631 12 H 4.141515 2.092195 2.413432 4.914403 4.458102 13 H 3.578814 2.093139 3.040472 4.789506 4.709116 14 C 3.394115 4.240495 3.992631 1.316413 2.070238 15 H 3.523210 4.789506 4.709116 2.093139 3.040472 16 H 4.222193 4.914403 4.458102 2.092195 2.413432 11 12 13 14 15 11 C 0.000000 12 H 1.073430 0.000000 13 H 1.074778 1.824601 0.000000 14 C 5.469886 6.150974 6.008207 0.000000 15 H 6.008207 6.801737 6.408978 1.074778 0.000000 16 H 6.150974 6.708653 6.801737 1.073430 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612935 -0.478621 0.747460 2 1 0 -1.515602 0.123742 0.742379 3 1 0 -0.603104 -1.058370 1.664078 4 6 0 0.612935 0.478621 0.747460 5 1 0 0.603104 1.058370 1.664078 6 1 0 1.515602 -0.123742 0.742379 7 6 0 0.612935 1.412979 -0.438568 8 1 0 0.805868 0.961352 -1.395598 9 6 0 -0.612935 -1.412979 -0.438568 10 1 0 -0.805868 -0.961352 -1.395598 11 6 0 0.385724 2.707606 -0.366054 12 1 0 0.383374 3.332346 -1.238950 13 1 0 0.196002 3.198489 0.571062 14 6 0 -0.385724 -2.707606 -0.366054 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403530 1.6560780 1.5524575 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4643745748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691530318 A.U. after 11 cycles Convg = 0.4669D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.42D+01 2.98D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.18D+00 2.31D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.48D-01 1.23D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 2.98D-03 1.79D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.54D-04 3.37D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.12D-05 1.61D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-07 1.70D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.38D-08 3.29D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.83D-09 7.99D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-11 7.60D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.25D-13 1.15D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.08D-02 3.99D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.45D-03 1.29D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.23D-05 1.68D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.56D-07 1.91D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.51D-09 1.17D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.08D-11 1.22D-06. 18 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.63D-13 8.64D-08. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.93D-15 7.37D-09. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 57.61 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47433 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452897 0.382209 0.391622 0.249710 -0.039380 -0.048045 2 H 0.382209 0.503058 -0.022052 -0.048045 -0.000589 0.003404 3 H 0.391622 -0.022052 0.496368 -0.039380 -0.002240 -0.000589 4 C 0.249710 -0.048045 -0.039380 5.452897 0.391622 0.382209 5 H -0.039380 -0.000589 -0.002240 0.391622 0.496368 -0.022052 6 H -0.048045 0.003404 -0.000589 0.382209 -0.022052 0.503058 7 C -0.089710 -0.000136 0.003775 0.269588 -0.050719 -0.046037 8 H -0.000602 0.000242 -0.000032 -0.038307 0.002158 -0.000701 9 C 0.269588 -0.046037 -0.050719 -0.089710 0.003775 -0.000136 10 H -0.038307 -0.000701 0.002158 -0.000602 -0.000032 0.000242 11 C 0.000612 0.001360 -0.000035 -0.081029 0.001131 0.001476 12 H -0.000067 -0.000012 0.000001 0.002588 0.000060 -0.000060 13 H 0.000052 0.000085 -0.000002 -0.001877 0.002309 0.000056 14 C -0.081029 0.001476 0.001131 0.000612 -0.000035 0.001360 15 H -0.001877 0.000056 0.002309 0.000052 -0.000002 0.000085 16 H 0.002588 -0.000060 0.000060 -0.000067 0.000001 -0.000012 7 8 9 10 11 12 1 C -0.089710 -0.000602 0.269588 -0.038307 0.000612 -0.000067 2 H -0.000136 0.000242 -0.046037 -0.000701 0.001360 -0.000012 3 H 0.003775 -0.000032 -0.050719 0.002158 -0.000035 0.000001 4 C 0.269588 -0.038307 -0.089710 -0.000602 -0.081029 0.002588 5 H -0.050719 0.002158 0.003775 -0.000032 0.001131 0.000060 6 H -0.046037 -0.000701 -0.000136 0.000242 0.001476 -0.000060 7 C 5.292893 0.398319 0.000248 0.001725 0.541304 -0.051311 8 H 0.398319 0.454064 0.001725 0.000279 -0.041790 -0.001997 9 C 0.000248 0.001725 5.292893 0.398319 0.000114 0.000002 10 H 0.001725 0.000279 0.398319 0.454064 0.000110 -0.000002 11 C 0.541304 -0.041790 0.000114 0.000110 5.196566 0.396487 12 H -0.051311 -0.001997 0.000002 -0.000002 0.396487 0.466162 13 H -0.054866 0.002280 0.000000 0.000000 0.399739 -0.021691 14 C 0.000114 0.000110 0.541304 -0.041790 0.000000 0.000000 15 H 0.000000 0.000000 -0.054866 0.002280 0.000000 0.000000 16 H 0.000002 -0.000002 -0.051311 -0.001997 0.000000 0.000000 13 14 15 16 1 C 0.000052 -0.081029 -0.001877 0.002588 2 H 0.000085 0.001476 0.000056 -0.000060 3 H -0.000002 0.001131 0.002309 0.000060 4 C -0.001877 0.000612 0.000052 -0.000067 5 H 0.002309 -0.000035 -0.000002 0.000001 6 H 0.000056 0.001360 0.000085 -0.000012 7 C -0.054866 0.000114 0.000000 0.000002 8 H 0.002280 0.000110 0.000000 -0.000002 9 C 0.000000 0.541304 -0.054866 -0.051311 10 H 0.000000 -0.041790 0.002280 -0.001997 11 C 0.399739 0.000000 0.000000 0.000000 12 H -0.021691 0.000000 0.000000 0.000000 13 H 0.469886 0.000000 0.000000 0.000000 14 C 0.000000 5.196566 0.399739 0.396487 15 H 0.000000 0.399739 0.469886 -0.021691 16 H 0.000000 0.396487 -0.021691 0.466162 Mulliken atomic charges: 1 1 C -0.450262 2 H 0.225743 3 H 0.217626 4 C -0.450262 5 H 0.217626 6 H 0.225743 7 C -0.215187 8 H 0.224254 9 C -0.215187 10 H 0.224254 11 C -0.416044 12 H 0.209841 13 H 0.204029 14 C -0.416044 15 H 0.204029 16 H 0.209841 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 4 C -0.006892 7 C 0.009067 9 C 0.009067 11 C -0.002175 14 C -0.002175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.091805 2 H -0.019011 3 H -0.039441 4 C 0.091805 5 H -0.039441 6 H -0.019011 7 C 0.011202 8 H 0.021184 9 C 0.011202 10 H 0.021184 11 C -0.131553 12 H 0.031026 13 H 0.034788 14 C -0.131553 15 H 0.034788 16 H 0.031026 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033353 2 H 0.000000 3 H 0.000000 4 C 0.033353 5 H 0.000000 6 H 0.000000 7 C 0.032386 8 H 0.000000 9 C 0.032386 10 H 0.000000 11 C -0.065739 12 H 0.000000 13 H 0.000000 14 C -0.065739 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 815.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5001 YYYY= -798.1500 ZZZZ= -147.2624 XXXY= -97.9755 XXXZ= 0.0000 YYYX= -93.9831 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0535 XXZZ= -48.6104 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.3214 N-N= 2.164643745748D+02 E-N=-9.711156596956D+02 KE= 2.312814712788D+02 Symmetry A KE= 1.167039097816D+02 Symmetry B KE= 1.145775614971D+02 Exact polarizability: 31.477 -4.168 90.309 0.000 0.000 51.051 Approx polarizability: 28.252 -6.497 68.716 0.000 0.000 44.624 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 --- -1.7543 -0.0058 -0.0010 -0.0006 1.1955 3.3646 Low frequencies --- 65.4718 68.5918 147.3286 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 B A Frequencies -- 65.4718 68.5918 147.3286 Red. masses -- 2.7826 2.3572 2.3675 Frc consts -- 0.0070 0.0065 0.0303 IR Inten -- 0.0015 0.0528 0.0775 Raman Activ -- 7.2187 2.3234 9.3653 Depolar (P) -- 0.7410 0.7500 0.6989 Depolar (U) -- 0.8513 0.8571 0.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.11 0.09 0.02 -0.03 -0.08 0.10 -0.10 2 1 0.00 -0.03 -0.21 0.09 0.03 -0.07 0.02 0.25 -0.21 3 1 -0.03 0.06 -0.06 0.03 0.02 -0.03 -0.23 0.18 -0.05 4 6 -0.01 0.01 -0.11 0.09 0.02 0.03 0.08 -0.10 -0.10 5 1 0.03 -0.06 -0.06 0.03 0.02 0.03 0.23 -0.18 -0.05 6 1 0.00 0.03 -0.21 0.09 0.03 0.07 -0.02 -0.25 -0.21 7 6 -0.09 0.12 -0.03 0.12 0.02 0.03 0.11 0.00 -0.01 8 1 -0.30 0.19 -0.10 0.39 0.06 0.06 0.25 0.12 -0.04 9 6 0.09 -0.12 -0.03 0.12 0.02 -0.03 -0.11 0.00 -0.01 10 1 0.30 -0.19 -0.10 0.39 0.06 -0.06 -0.25 -0.12 -0.04 11 6 0.08 0.14 0.13 -0.19 -0.03 -0.01 -0.09 -0.04 0.11 12 1 0.02 0.22 0.19 -0.18 -0.03 -0.01 -0.12 0.06 0.18 13 1 0.30 0.07 0.21 -0.47 -0.08 -0.04 -0.24 -0.18 0.15 14 6 -0.08 -0.14 0.13 -0.19 -0.03 0.01 0.09 0.04 0.11 15 1 -0.30 -0.07 0.21 -0.47 -0.08 0.04 0.24 0.18 0.15 16 1 -0.02 -0.22 0.19 -0.18 -0.03 0.01 0.12 -0.06 0.18 4 5 6 A B A Frequencies -- 281.2501 399.4342 453.9894 Red. masses -- 1.9497 1.9604 1.9499 Frc consts -- 0.0909 0.1843 0.2368 IR Inten -- 0.0095 5.1205 0.0372 Raman Activ -- 2.2990 10.8488 3.0354 Depolar (P) -- 0.5918 0.7500 0.1324 Depolar (U) -- 0.7436 0.8571 0.2338 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.01 0.09 0.02 -0.12 -0.08 0.05 0.03 2 1 -0.01 -0.16 0.12 0.12 0.08 -0.15 0.01 0.18 -0.23 3 1 0.20 -0.07 -0.01 -0.05 -0.04 -0.16 -0.30 0.21 0.13 4 6 -0.05 0.07 -0.01 0.09 0.02 0.12 0.08 -0.05 0.03 5 1 -0.20 0.07 -0.01 -0.05 -0.04 0.16 0.30 -0.21 0.13 6 1 0.01 0.16 0.12 0.12 0.08 0.15 -0.01 -0.18 -0.23 7 6 0.12 0.11 0.01 -0.04 -0.01 0.13 0.01 0.08 0.10 8 1 0.43 0.15 0.05 -0.32 -0.14 0.13 -0.05 0.04 0.10 9 6 -0.12 -0.11 0.01 -0.04 -0.01 -0.13 -0.01 -0.08 0.10 10 1 -0.43 -0.15 0.05 -0.32 -0.14 -0.13 0.05 -0.04 0.10 11 6 0.01 0.10 -0.01 -0.02 0.00 -0.04 -0.01 0.09 -0.09 12 1 0.23 0.13 0.01 -0.26 -0.19 -0.18 -0.05 -0.11 -0.24 13 1 -0.30 0.05 -0.05 0.24 0.20 -0.10 0.01 0.31 -0.20 14 6 -0.01 -0.10 -0.01 -0.02 0.00 0.04 0.01 -0.09 -0.09 15 1 0.30 -0.05 -0.05 0.24 0.20 0.10 -0.01 -0.31 -0.20 16 1 -0.23 -0.13 0.01 -0.26 -0.19 0.18 0.05 0.11 -0.24 7 8 9 B A B Frequencies -- 484.1000 692.4082 787.3301 Red. masses -- 1.7158 1.4706 1.6309 Frc consts -- 0.2369 0.4154 0.5956 IR Inten -- 1.5093 0.0069 30.0260 Raman Activ -- 5.3235 8.0159 8.4236 Depolar (P) -- 0.7500 0.4465 0.7500 Depolar (U) -- 0.8571 0.6174 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.02 0.05 0.03 -0.02 0.07 0.04 -0.02 2 1 0.06 0.18 -0.30 0.04 0.02 -0.22 0.20 0.24 0.00 3 1 -0.20 0.28 0.09 -0.12 0.09 0.02 -0.04 0.07 0.00 4 6 0.02 0.11 0.02 -0.05 -0.03 -0.02 0.07 0.04 0.02 5 1 -0.20 0.28 -0.09 0.12 -0.09 0.02 -0.04 0.07 0.00 6 1 0.06 0.18 0.30 -0.04 -0.02 -0.22 0.20 0.24 0.00 7 6 0.02 -0.05 -0.08 -0.12 -0.04 0.02 -0.13 -0.04 0.02 8 1 -0.14 -0.08 -0.09 0.19 0.00 0.07 0.14 -0.02 0.07 9 6 0.02 -0.05 0.08 0.12 0.04 0.02 -0.13 -0.04 -0.02 10 1 -0.14 -0.08 0.09 -0.19 0.00 0.07 0.14 -0.02 -0.07 11 6 -0.01 -0.07 0.07 0.02 -0.02 0.01 0.01 -0.02 0.01 12 1 -0.21 0.06 0.17 0.51 0.02 0.03 0.51 0.03 0.05 13 1 0.16 -0.23 0.19 -0.31 -0.03 -0.05 -0.28 -0.05 -0.04 14 6 -0.01 -0.07 -0.07 -0.02 0.02 0.01 0.01 -0.02 -0.01 15 1 0.16 -0.23 -0.19 0.31 0.03 -0.05 -0.28 -0.05 0.04 16 1 -0.21 0.06 -0.17 -0.51 -0.02 0.03 0.51 0.03 -0.05 10 11 12 B A B Frequencies -- 871.9759 888.6000 1031.5230 Red. masses -- 1.8646 2.3673 1.5515 Frc consts -- 0.8353 1.1013 0.9727 IR Inten -- 7.0434 0.0159 3.6332 Raman Activ -- 1.1328 16.1478 0.5697 Depolar (P) -- 0.7500 0.1930 0.7500 Depolar (U) -- 0.8571 0.3236 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.02 -0.11 -0.04 0.16 -0.01 0.01 0.12 2 1 -0.23 -0.14 0.37 -0.05 0.04 -0.04 0.06 0.11 -0.08 3 1 0.43 0.01 -0.07 -0.41 -0.14 0.10 -0.12 0.20 0.24 4 6 -0.04 0.15 -0.02 0.11 0.04 0.16 -0.01 0.01 -0.12 5 1 0.43 0.01 0.07 0.41 0.14 0.10 -0.12 0.20 -0.24 6 1 -0.23 -0.14 -0.37 0.05 -0.04 -0.04 0.06 0.11 0.08 7 6 0.01 -0.04 0.07 -0.02 0.02 -0.14 0.01 -0.01 0.06 8 1 0.00 -0.16 0.13 0.06 -0.04 -0.09 0.01 0.20 -0.04 9 6 0.01 -0.04 -0.07 0.02 -0.02 -0.14 0.01 -0.01 -0.06 10 1 0.00 -0.16 -0.13 -0.06 0.04 -0.09 0.01 0.20 0.04 11 6 0.01 -0.08 0.02 0.00 0.05 -0.04 0.00 -0.03 0.06 12 1 0.01 -0.11 0.00 0.09 0.34 0.17 -0.01 -0.38 -0.19 13 1 -0.01 -0.07 0.01 -0.07 -0.24 0.10 0.01 0.32 -0.13 14 6 0.01 -0.08 -0.02 0.00 -0.05 -0.04 0.00 -0.03 -0.06 15 1 -0.01 -0.07 -0.01 0.07 0.24 0.10 0.01 0.32 0.13 16 1 0.01 -0.11 0.00 -0.09 -0.34 0.17 -0.01 -0.38 0.19 13 14 15 A A B Frequencies -- 1061.2804 1095.9681 1112.3339 Red. masses -- 2.8341 1.4613 1.2394 Frc consts -- 1.8807 1.0342 0.9035 IR Inten -- 0.8803 0.1385 152.7920 Raman Activ -- 11.4620 5.2100 0.0796 Depolar (P) -- 0.7019 0.2555 0.7500 Depolar (U) -- 0.8249 0.4070 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.23 0.08 0.13 -0.02 0.01 0.00 0.00 0.00 2 1 0.13 0.28 0.40 0.14 0.01 -0.29 -0.01 -0.01 0.01 3 1 0.28 0.10 0.00 -0.08 0.23 0.17 0.00 -0.01 0.00 4 6 -0.10 -0.23 0.08 -0.13 0.02 0.01 0.00 0.00 0.00 5 1 -0.28 -0.10 0.00 0.08 -0.23 0.17 0.00 -0.01 0.00 6 1 -0.13 -0.28 0.40 -0.14 -0.01 -0.29 -0.01 -0.01 -0.01 7 6 -0.01 0.02 -0.07 0.02 0.01 0.01 0.01 0.00 0.00 8 1 -0.05 0.12 -0.13 0.07 -0.21 0.12 0.22 0.04 0.02 9 6 0.01 -0.02 -0.07 -0.02 -0.01 0.01 0.01 0.00 0.00 10 1 0.05 -0.12 -0.13 -0.07 0.21 0.12 0.22 0.04 -0.02 11 6 -0.02 0.07 -0.03 0.03 0.01 -0.04 -0.10 -0.02 -0.01 12 1 0.03 0.18 0.04 -0.33 0.18 0.08 0.32 0.05 0.04 13 1 0.00 0.03 0.00 0.01 -0.25 0.09 0.57 0.09 0.06 14 6 0.02 -0.07 -0.03 -0.03 -0.01 -0.04 -0.10 -0.02 0.01 15 1 0.00 -0.03 0.00 -0.01 0.25 0.09 0.57 0.09 -0.06 16 1 -0.03 -0.18 0.04 0.33 -0.18 0.08 0.32 0.05 -0.04 16 17 18 A B A Frequencies -- 1112.9267 1165.0834 1180.5867 Red. masses -- 1.2490 1.1841 1.2210 Frc consts -- 0.9115 0.9470 1.0027 IR Inten -- 1.3287 3.8982 0.1934 Raman Activ -- 3.1391 0.2603 9.8064 Depolar (P) -- 0.7195 0.7500 0.6495 Depolar (U) -- 0.8368 0.8571 0.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 2 1 -0.03 -0.01 0.05 0.06 0.09 0.08 -0.02 0.00 0.01 3 1 -0.01 -0.06 -0.04 -0.04 -0.04 -0.02 -0.01 -0.06 -0.04 4 6 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 5 1 0.01 0.06 -0.04 -0.04 -0.04 0.02 0.01 0.06 -0.04 6 1 0.03 0.01 0.05 0.06 0.09 -0.08 0.02 0.00 0.01 7 6 -0.02 0.00 -0.01 -0.07 -0.01 0.00 -0.08 -0.01 -0.03 8 1 -0.21 0.02 -0.06 0.53 0.03 0.10 0.55 0.15 0.02 9 6 0.02 0.00 -0.01 -0.07 -0.01 0.00 0.08 0.01 -0.03 10 1 0.21 -0.02 -0.06 0.53 0.03 -0.10 -0.55 -0.15 0.02 11 6 0.10 0.02 0.02 0.05 0.01 -0.01 0.04 0.01 0.02 12 1 -0.29 -0.10 -0.06 -0.39 -0.01 -0.02 -0.32 -0.12 -0.07 13 1 -0.57 -0.04 -0.09 0.14 -0.05 0.04 0.14 0.11 -0.01 14 6 -0.10 -0.02 0.02 0.05 0.01 0.01 -0.04 -0.01 0.02 15 1 0.57 0.04 -0.09 0.14 -0.05 -0.04 -0.14 -0.11 -0.01 16 1 0.29 0.10 -0.06 -0.39 -0.01 0.02 0.32 0.12 -0.07 19 20 21 A B B Frequencies -- 1236.8861 1249.1732 1367.3186 Red. masses -- 1.7098 1.5834 1.2803 Frc consts -- 1.5412 1.4558 1.4103 IR Inten -- 2.5187 4.3513 1.2083 Raman Activ -- 11.5464 0.3712 2.4524 Depolar (P) -- 0.4597 0.7500 0.7500 Depolar (U) -- 0.6299 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.06 -0.03 -0.01 0.10 -0.04 0.01 -0.04 2 1 0.17 0.06 -0.19 0.21 0.34 0.15 0.19 0.35 0.32 3 1 -0.34 -0.13 0.00 -0.19 -0.06 0.07 -0.10 -0.29 -0.23 4 6 -0.12 0.03 0.06 -0.03 -0.01 -0.10 -0.04 0.01 0.04 5 1 0.34 0.13 0.00 -0.19 -0.06 -0.07 -0.10 -0.29 0.23 6 1 -0.17 -0.06 -0.19 0.21 0.34 -0.15 0.19 0.35 -0.32 7 6 0.06 0.01 -0.07 0.05 0.01 0.09 0.03 0.02 -0.07 8 1 -0.10 0.21 -0.20 -0.14 -0.26 0.19 -0.05 0.08 -0.11 9 6 -0.06 -0.01 -0.07 0.05 0.01 -0.09 0.03 0.02 0.07 10 1 0.10 -0.21 -0.20 -0.14 -0.26 -0.19 -0.05 0.08 0.11 11 6 -0.02 -0.03 0.06 -0.01 0.00 -0.06 0.00 -0.04 0.04 12 1 0.06 -0.28 -0.12 -0.02 0.21 0.10 0.02 -0.20 -0.08 13 1 0.03 0.27 -0.09 0.04 -0.24 0.09 0.01 0.08 -0.03 14 6 0.02 0.03 0.06 -0.01 0.00 0.06 0.00 -0.04 -0.04 15 1 -0.03 -0.27 -0.09 0.04 -0.24 -0.09 0.01 0.08 0.03 16 1 -0.06 0.28 -0.12 -0.02 0.21 -0.10 0.02 -0.20 0.08 22 23 24 A B A Frequencies -- 1414.0861 1461.9607 1463.4925 Red. masses -- 1.2284 1.2815 1.2237 Frc consts -- 1.4472 1.6138 1.5442 IR Inten -- 0.5979 0.2097 0.0000 Raman Activ -- 13.0065 0.6222 93.1929 Depolar (P) -- 0.7330 0.7500 0.4829 Depolar (U) -- 0.8459 0.8571 0.6513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 -0.01 0.00 -0.02 0.01 0.05 0.03 2 1 -0.03 -0.01 -0.04 0.01 0.03 0.02 -0.27 -0.37 -0.14 3 1 0.27 0.49 0.36 0.04 0.04 0.00 -0.02 0.02 0.01 4 6 0.04 0.04 0.02 -0.01 0.00 0.02 -0.01 -0.05 0.03 5 1 -0.27 -0.49 0.36 0.04 0.04 0.00 0.02 -0.02 0.01 6 1 0.03 0.01 -0.04 0.01 0.03 -0.02 0.27 0.37 -0.14 7 6 -0.01 0.01 -0.07 -0.01 0.02 0.07 0.01 0.03 0.04 8 1 0.00 0.05 -0.09 -0.08 0.57 -0.21 -0.05 0.42 -0.16 9 6 0.01 -0.01 -0.07 -0.01 0.02 -0.07 -0.01 -0.03 0.04 10 1 0.00 -0.05 -0.09 -0.08 0.57 0.21 0.05 -0.42 -0.16 11 6 0.00 -0.02 0.03 0.02 -0.05 -0.06 0.01 -0.05 -0.04 12 1 0.05 -0.15 -0.06 0.00 0.02 0.00 -0.01 -0.02 -0.02 13 1 -0.03 0.05 -0.02 0.04 -0.31 0.07 0.05 -0.23 0.06 14 6 0.00 0.02 0.03 0.02 -0.05 0.06 -0.01 0.05 -0.04 15 1 0.03 -0.05 -0.02 0.04 -0.31 -0.07 -0.05 0.23 0.06 16 1 -0.05 0.15 -0.06 0.00 0.02 0.00 0.01 0.02 -0.02 25 26 27 A B A Frequencies -- 1482.4318 1506.5559 1613.8283 Red. masses -- 1.2622 1.3125 1.1755 Frc consts -- 1.6343 1.7552 1.8039 IR Inten -- 0.2431 6.7028 0.2876 Raman Activ -- 4.9863 2.2387 38.1714 Depolar (P) -- 0.4972 0.7500 0.4506 Depolar (U) -- 0.6641 0.8571 0.6212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 -0.05 -0.06 -0.08 0.01 0.02 -0.01 2 1 0.31 0.39 0.14 0.16 0.26 0.14 0.00 0.01 0.16 3 1 0.02 0.00 0.03 0.37 0.40 0.21 -0.12 -0.01 -0.02 4 6 0.01 0.07 -0.02 -0.05 -0.06 0.08 -0.01 -0.02 -0.01 5 1 -0.02 0.00 0.03 0.37 0.40 -0.21 0.12 0.01 -0.02 6 1 -0.31 -0.39 0.14 0.16 0.26 -0.14 0.00 -0.01 0.16 7 6 -0.02 0.01 0.05 0.02 -0.02 0.00 -0.01 0.08 -0.02 8 1 -0.02 0.39 -0.12 0.01 -0.01 -0.01 0.02 -0.18 0.11 9 6 0.02 -0.01 0.05 0.02 -0.02 0.00 0.01 -0.08 -0.02 10 1 0.02 -0.39 -0.12 0.01 -0.01 0.01 -0.02 0.18 0.11 11 6 0.01 -0.03 -0.04 0.00 0.02 0.00 0.00 0.02 0.01 12 1 0.01 0.02 0.00 -0.04 0.09 0.05 0.10 -0.39 -0.26 13 1 0.02 -0.21 0.05 0.01 0.11 -0.04 0.04 -0.36 0.21 14 6 -0.01 0.03 -0.04 0.00 0.02 0.00 0.00 -0.02 0.01 15 1 -0.02 0.21 0.05 0.01 0.11 0.04 -0.04 0.36 0.21 16 1 -0.01 -0.02 0.00 -0.04 0.09 -0.05 -0.10 0.39 -0.26 28 29 30 B B A Frequencies -- 1618.1321 1650.6751 1651.5666 Red. masses -- 1.1796 1.0950 1.0990 Frc consts -- 1.8197 1.7579 1.7662 IR Inten -- 4.9218 10.8330 7.5637 Raman Activ -- 1.8221 17.6858 3.4056 Depolar (P) -- 0.7500 0.7500 0.6319 Depolar (U) -- 0.8571 0.8571 0.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.04 -0.01 -0.05 0.03 -0.02 -0.05 2 1 -0.03 -0.03 0.13 -0.10 -0.18 0.44 -0.08 -0.15 0.45 3 1 -0.16 -0.06 -0.04 -0.38 0.27 0.15 -0.41 0.24 0.13 4 6 0.01 0.03 0.00 0.04 -0.01 0.05 -0.03 0.02 -0.05 5 1 -0.16 -0.06 0.04 -0.38 0.27 -0.15 0.41 -0.24 0.13 6 1 -0.03 -0.03 -0.13 -0.10 -0.18 -0.44 0.08 0.15 0.45 7 6 0.01 -0.08 0.02 0.00 0.02 0.00 -0.01 -0.02 0.01 8 1 -0.02 0.16 -0.10 -0.01 -0.04 0.02 0.01 0.03 -0.01 9 6 0.01 -0.08 -0.02 0.00 0.02 0.00 0.01 0.02 0.01 10 1 -0.02 0.16 0.10 -0.01 -0.04 -0.02 -0.01 -0.03 -0.01 11 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.09 0.39 0.26 0.02 -0.08 -0.05 -0.03 0.09 0.06 13 1 -0.04 0.36 -0.21 0.00 -0.07 0.04 0.00 0.09 -0.05 14 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.04 0.36 0.21 0.00 -0.07 -0.04 0.00 -0.09 -0.05 16 1 -0.09 0.39 -0.26 0.02 -0.08 0.05 0.03 -0.09 0.06 31 32 33 A B B Frequencies -- 1855.2495 1856.2493 3201.2209 Red. masses -- 3.9816 4.0042 1.0576 Frc consts -- 8.0745 8.1290 6.3855 IR Inten -- 0.0628 14.0713 24.0139 Raman Activ -- 56.6352 1.4647 16.7555 Depolar (P) -- 0.1596 0.7500 0.7500 Depolar (U) -- 0.2752 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 -0.04 -0.01 -0.03 0.00 0.04 2 1 -0.04 -0.09 -0.07 -0.01 -0.06 -0.10 0.37 -0.26 0.01 3 1 0.00 0.09 0.06 0.03 0.09 0.07 -0.02 0.29 -0.45 4 6 -0.01 0.03 -0.01 0.00 -0.04 0.01 -0.03 0.00 -0.04 5 1 0.00 -0.09 0.06 0.03 0.09 -0.07 -0.02 0.29 0.45 6 1 0.04 0.09 -0.07 -0.01 -0.06 0.10 0.37 -0.26 -0.01 7 6 0.04 -0.26 0.02 -0.04 0.27 -0.02 0.00 0.00 0.00 8 1 0.00 0.17 -0.23 0.00 -0.17 0.23 0.00 0.00 -0.01 9 6 -0.04 0.26 0.02 -0.04 0.27 0.02 0.00 0.00 0.00 10 1 0.00 -0.17 -0.23 0.00 -0.17 -0.23 0.00 0.00 0.01 11 6 -0.04 0.25 0.01 0.04 -0.24 -0.01 0.00 0.00 0.00 12 1 0.05 -0.13 -0.31 -0.06 0.13 0.31 0.00 0.00 0.01 13 1 0.00 -0.23 0.30 0.00 0.22 -0.30 0.00 -0.01 -0.01 14 6 0.04 -0.25 0.01 0.04 -0.24 0.01 0.00 0.00 0.00 15 1 0.00 0.23 0.30 0.00 0.22 0.30 0.00 -0.01 0.01 16 1 -0.05 0.13 -0.31 -0.06 0.13 -0.31 0.00 0.00 -0.01 34 35 36 A A B Frequencies -- 3205.2562 3240.4646 3250.4827 Red. masses -- 1.0607 1.1002 1.1049 Frc consts -- 6.4208 6.8069 6.8779 IR Inten -- 17.1943 20.5007 27.8266 Raman Activ -- 151.5402 95.7942 34.5384 Depolar (P) -- 0.1388 0.5894 0.7500 Depolar (U) -- 0.2438 0.7417 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 -0.02 0.04 -0.04 -0.04 0.04 -0.03 2 1 0.51 -0.35 0.01 0.27 -0.18 -0.01 0.45 -0.30 0.00 3 1 -0.01 0.19 -0.28 0.01 -0.33 0.52 0.00 -0.24 0.38 4 6 0.04 -0.01 0.02 0.02 -0.04 -0.04 -0.04 0.04 0.03 5 1 0.01 -0.19 -0.28 -0.01 0.33 0.52 0.00 -0.24 -0.38 6 1 -0.51 0.35 0.01 -0.27 0.18 -0.01 0.45 -0.30 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 -0.01 -0.01 0.01 -0.03 -0.06 -0.02 0.04 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 -0.01 0.03 -0.06 -0.02 0.04 -0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 13 1 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 37 38 39 B A B Frequencies -- 3306.3282 3308.1017 3320.8217 Red. masses -- 1.0619 1.0607 1.0923 Frc consts -- 6.8398 6.8392 7.0973 IR Inten -- 28.3462 4.4285 1.0005 Raman Activ -- 9.9489 117.5062 40.7437 Depolar (P) -- 0.7500 0.1124 0.7500 Depolar (U) -- 0.8571 0.2021 0.8571 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 1 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.03 0.00 3 1 0.00 -0.03 0.05 0.00 -0.02 0.03 0.00 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 1 0.00 -0.03 -0.05 0.00 0.02 0.03 0.00 0.02 0.04 6 1 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 7 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 -0.03 -0.04 8 1 0.06 -0.14 -0.29 -0.03 0.08 0.17 -0.11 0.26 0.53 9 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.03 0.04 10 1 0.06 -0.14 0.29 0.03 -0.08 0.17 -0.11 0.26 -0.53 11 6 -0.01 0.04 0.00 0.01 -0.05 -0.01 -0.01 0.02 0.02 12 1 0.00 -0.25 0.36 0.00 0.26 -0.37 0.00 -0.06 0.09 13 1 0.08 -0.20 -0.39 -0.09 0.23 0.44 0.06 -0.16 -0.30 14 6 -0.01 0.04 0.00 -0.01 0.05 -0.01 -0.01 0.02 -0.02 15 1 0.08 -0.20 0.39 0.09 -0.23 0.44 0.06 -0.16 0.30 16 1 0.00 -0.25 -0.36 0.00 -0.26 -0.37 0.00 -0.06 -0.09 40 41 42 A B A Frequencies -- 3328.6639 3384.6738 3385.3702 Red. masses -- 1.0936 1.1139 1.1134 Frc consts -- 7.1390 7.5183 7.5184 IR Inten -- 11.3976 1.6599 43.3468 Raman Activ -- 115.1714 119.5455 25.7383 Depolar (P) -- 0.1424 0.7500 0.1159 Depolar (U) -- 0.2493 0.8571 0.2076 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 1 0.03 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 3 1 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 6 1 -0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 7 6 0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 -0.12 0.28 0.58 -0.02 0.06 0.12 0.03 -0.07 -0.14 9 6 -0.01 0.03 -0.05 0.00 -0.01 0.01 0.00 -0.01 0.01 10 1 0.12 -0.28 0.58 -0.02 0.06 -0.12 -0.03 0.07 -0.14 11 6 0.00 0.01 0.02 0.01 0.01 -0.07 -0.01 -0.01 0.07 12 1 0.00 0.00 0.00 0.00 -0.32 0.44 0.00 0.32 -0.44 13 1 0.04 -0.12 -0.22 -0.07 0.20 0.36 0.07 -0.20 -0.36 14 6 0.00 -0.01 0.02 0.01 0.01 0.07 0.01 0.01 0.07 15 1 -0.04 0.12 -0.22 -0.07 0.20 -0.36 -0.07 0.20 -0.36 16 1 0.00 0.00 0.00 0.00 -0.32 -0.44 0.00 -0.32 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 181.557051089.768221162.50605 X 0.22098 0.00000 0.97528 Y 0.97528 0.00000 -0.22098 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.47706 0.07948 0.07451 Rotational constants (GHZ): 9.94035 1.65608 1.55246 Zero-point vibrational energy 402299.2 (Joules/Mol) 96.15181 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.20 98.69 211.97 404.66 574.70 (Kelvin) 653.19 696.51 996.22 1132.79 1254.58 1278.50 1484.13 1526.94 1576.85 1600.40 1601.25 1676.29 1698.60 1779.60 1797.28 1967.26 2034.55 2103.43 2105.64 2132.89 2167.60 2321.94 2328.13 2374.95 2376.23 2669.29 2670.73 4605.84 4611.64 4662.30 4676.71 4757.06 4759.61 4777.92 4789.20 4869.78 4870.79 Zero-point correction= 0.153228 (Hartree/Particle) Thermal correction to Energy= 0.160123 Thermal correction to Enthalpy= 0.161067 Thermal correction to Gibbs Free Energy= 0.122439 Sum of electronic and zero-point Energies= -231.538303 Sum of electronic and thermal Energies= -231.531407 Sum of electronic and thermal Enthalpies= -231.530463 Sum of electronic and thermal Free Energies= -231.569091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.479 23.251 81.299 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.556 Vibrational 98.701 17.289 16.614 Vibration 1 0.597 1.971 4.285 Vibration 2 0.598 1.969 4.193 Vibration 3 0.617 1.906 2.706 Vibration 4 0.681 1.708 1.526 Vibration 5 0.765 1.471 0.965 Vibration 6 0.812 1.352 0.784 Vibration 7 0.840 1.285 0.699 Q Log10(Q) Ln(Q) Total Bot 0.480778D-56 -56.318056 -129.677115 Total V=0 0.145087D+15 14.161629 32.608355 Vib (Bot) 0.191628D-68 -68.717541 -158.227984 Vib (Bot) 1 0.315197D+01 0.498583 1.148029 Vib (Bot) 2 0.300738D+01 0.478189 1.101070 Vib (Bot) 3 0.137736D+01 0.139046 0.320166 Vib (Bot) 4 0.683146D+00 -0.165487 -0.381047 Vib (Bot) 5 0.446407D+00 -0.350269 -0.806524 Vib (Bot) 6 0.376509D+00 -0.424225 -0.976815 Vib (Bot) 7 0.344262D+00 -0.463110 -1.066351 Vib (V=0) 0.578287D+02 1.762144 4.057485 Vib (V=0) 1 0.369139D+01 0.567189 1.306002 Vib (V=0) 2 0.354866D+01 0.550065 1.266571 Vib (V=0) 3 0.196530D+01 0.293429 0.675646 Vib (V=0) 4 0.134657D+01 0.129230 0.297564 Vib (V=0) 5 0.117028D+01 0.068291 0.157245 Vib (V=0) 6 0.112591D+01 0.051502 0.118588 Vib (V=0) 7 0.110706D+01 0.044169 0.101704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.858396D+05 4.933688 11.360236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007276 0.000051249 0.000017692 2 1 0.000017799 -0.000002136 -0.000007008 3 1 -0.000002282 -0.000010518 0.000009885 4 6 -0.000007276 -0.000051249 0.000017692 5 1 0.000002282 0.000010518 0.000009885 6 1 -0.000017799 0.000002136 -0.000007008 7 6 0.000051529 0.000006339 -0.000001367 8 1 -0.000015042 -0.000009878 -0.000011748 9 6 -0.000051529 -0.000006339 -0.000001367 10 1 0.000015042 0.000009878 -0.000011748 11 6 -0.000035515 0.000010211 -0.000010207 12 1 0.000005334 0.000000322 0.000000602 13 1 0.000012749 -0.000000163 0.000002151 14 6 0.000035515 -0.000010211 -0.000010207 15 1 -0.000012749 0.000000163 0.000002151 16 1 -0.000005334 -0.000000322 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051529 RMS 0.000018710 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 --- 0.00044 0.00045 0.00191 0.00610 0.01205 Eigenvalues --- 0.01607 0.01628 0.03358 0.03895 0.05534 Eigenvalues --- 0.05735 0.06128 0.06197 0.07544 0.07758 Eigenvalues --- 0.08986 0.10041 0.10504 0.11123 0.13276 Eigenvalues --- 0.16271 0.17043 0.19084 0.19414 0.21525 Eigenvalues --- 0.24789 0.28212 0.28857 0.35648 0.44396 Eigenvalues --- 0.54726 0.62887 0.71542 0.73132 0.81240 Eigenvalues --- 0.87708 0.89395 0.97331 1.06660 1.06719 Eigenvalues --- 1.69968 1.70041 Angle between quadratic step and forces= 82.64 degrees. ClnCor: largest displacement from symmetrization is 6.52D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.03D-15 for atom 12. TrRot= 0.000000 0.000000 0.000006 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.15828 0.00001 0.00000 0.00002 0.00004 1.15832 Y1 -0.90446 0.00005 0.00000 0.00012 0.00014 -0.90432 Z1 -1.41249 0.00002 0.00000 -0.00031 -0.00031 -1.41280 X2 2.86407 0.00002 0.00000 0.00013 0.00013 2.86420 Y2 0.23384 0.00000 0.00000 0.00002 0.00006 0.23390 Z2 -1.40289 -0.00001 0.00000 -0.00091 -0.00090 -1.40380 X3 1.13970 0.00000 0.00000 -0.00030 -0.00027 1.13943 Y3 -2.00003 -0.00001 0.00000 -0.00036 -0.00034 -2.00037 Z3 -3.14465 0.00001 0.00000 -0.00001 0.00000 -3.14466 X4 -1.15828 -0.00001 0.00000 -0.00002 -0.00004 -1.15832 Y4 0.90446 -0.00005 0.00000 -0.00012 -0.00014 0.90432 Z4 -1.41249 0.00002 0.00000 -0.00031 -0.00031 -1.41280 X5 -1.13970 0.00000 0.00000 0.00030 0.00027 -1.13943 Y5 2.00003 0.00001 0.00000 0.00036 0.00034 2.00037 Z5 -3.14465 0.00001 0.00000 -0.00001 0.00000 -3.14466 X6 -2.86407 -0.00002 0.00000 -0.00013 -0.00013 -2.86420 Y6 -0.23384 0.00000 0.00000 -0.00002 -0.00006 -0.23390 Z6 -1.40289 -0.00001 0.00000 -0.00091 -0.00090 -1.40380 X7 -1.15828 0.00005 0.00000 -0.00044 -0.00048 -1.15876 Y7 2.67014 0.00001 0.00000 -0.00042 -0.00043 2.66971 Z7 0.82877 0.00000 0.00000 -0.00008 -0.00007 0.82870 X8 -1.52287 -0.00002 0.00000 -0.00205 -0.00208 -1.52495 Y8 1.81669 -0.00001 0.00000 -0.00064 -0.00067 1.81602 Z8 2.63730 -0.00001 0.00000 -0.00052 -0.00051 2.63679 X9 1.15828 -0.00005 0.00000 0.00044 0.00048 1.15876 Y9 -2.67014 -0.00001 0.00000 0.00042 0.00043 -2.66971 Z9 0.82877 0.00000 0.00000 -0.00008 -0.00007 0.82870 X10 1.52287 0.00002 0.00000 0.00205 0.00208 1.52495 Y10 -1.81669 0.00001 0.00000 0.00064 0.00067 -1.81602 Z10 2.63730 -0.00001 0.00000 -0.00052 -0.00051 2.63679 X11 -0.72891 -0.00004 0.00000 0.00013 0.00005 -0.72887 Y11 5.11663 0.00001 0.00000 -0.00049 -0.00050 5.11614 Z11 0.69174 -0.00001 0.00000 0.00043 0.00043 0.69217 X12 -0.72447 0.00001 0.00000 -0.00040 -0.00050 -0.72497 Y12 6.29722 0.00000 0.00000 -0.00068 -0.00070 6.29653 Z12 2.34128 0.00000 0.00000 0.00057 0.00058 2.34185 X13 -0.37039 0.00001 0.00000 0.00174 0.00165 -0.36874 Y13 6.04427 0.00000 0.00000 -0.00042 -0.00043 6.04384 Z13 -1.07915 0.00000 0.00000 0.00078 0.00079 -1.07836 X14 0.72891 0.00004 0.00000 -0.00013 -0.00005 0.72887 Y14 -5.11663 -0.00001 0.00000 0.00049 0.00050 -5.11614 Z14 0.69174 -0.00001 0.00000 0.00043 0.00043 0.69217 X15 0.37039 -0.00001 0.00000 -0.00174 -0.00165 0.36874 Y15 -6.04427 0.00000 0.00000 0.00042 0.00043 -6.04384 Z15 -1.07915 0.00000 0.00000 0.00078 0.00079 -1.07836 X16 0.72447 -0.00001 0.00000 0.00040 0.00050 0.72497 Y16 -6.29722 0.00000 0.00000 0.00068 0.00070 -6.29653 Z16 2.34128 0.00000 0.00000 0.00057 0.00058 2.34185 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.004165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|28-Nov-2012|0||# freq hf /3-21g geom=connectivity||Title Card Required||0,1|C,0.612935,-0.47862 1,-0.74746|H,1.515602,0.123742,-0.742379|H,0.603104,-1.05837,-1.664078 |C,-0.612935,0.478621,-0.74746|H,-0.603104,1.05837,-1.664078|H,-1.5156 02,-0.123742,-0.742379|C,-0.612935,1.412979,0.438568|H,-0.805868,0.961 352,1.395598|C,0.612935,-1.412979,0.438568|H,0.805868,-0.961352,1.3955 98|C,-0.385724,2.707606,0.366054|H,-0.383374,3.332346,1.23895|H,-0.196 002,3.198489,-0.571062|C,0.385724,-2.707606,0.366054|H,0.196002,-3.198 489,-0.571062|H,0.383374,-3.332346,1.23895||Version=EM64W-G09RevC.01|S tate=1-A|HF=-231.6915303|RMSD=4.669e-009|RMSF=1.871e-005|ZeroPoint=0.1 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 16:05:12 2012.