Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34715/Gau-18594.inp -scrdir=/home/scan-user-1/run/34715/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 18595. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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-G09RevB.01 12-Aug-2010 16-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4898261.cx1/rwf ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22014 1.10307 0.177 C 0. 1.42836 -0.41173 C -1.22014 1.10307 0.177 C -1.22014 -1.10307 0.177 C 0. -1.42836 -0.41173 C 1.22014 -1.10307 0.177 H 2.14706 1.32815 -0.34424 H 0. 1.61479 -1.48683 H 0. -1.61479 -1.48683 H 1.30026 -1.11281 1.26086 H 2.14706 -1.32815 -0.34424 H 1.30026 1.11281 1.26086 H -2.14706 1.32815 -0.34424 H -1.30026 1.11281 1.26086 H -1.30026 -1.11281 1.26086 H -2.14706 -1.32815 -0.34424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220138 1.103072 0.176997 2 6 0 0.000000 1.428356 -0.411728 3 6 0 -1.220138 1.103072 0.176997 4 6 0 -1.220138 -1.103072 0.176997 5 6 0 0.000000 -1.428356 -0.411728 6 6 0 1.220138 -1.103072 0.176997 7 1 0 2.147061 1.328145 -0.344235 8 1 0 0.000000 1.614794 -1.486833 9 1 0 0.000000 -1.614794 -1.486833 10 1 0 1.300259 -1.112805 1.260855 11 1 0 2.147061 -1.328145 -0.344235 12 1 0 1.300259 1.112805 1.260855 13 1 0 -2.147061 1.328145 -0.344235 14 1 0 -1.300259 1.112805 1.260855 15 1 0 -1.300259 -1.112805 1.260855 16 1 0 -2.147061 -1.328145 -0.344235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.440276 1.393249 0.000000 4 C 3.289684 2.871143 2.206144 0.000000 5 C 2.871143 2.856712 2.871143 1.393249 0.000000 6 C 2.206144 2.871143 3.289684 2.440276 1.393249 7 H 1.086981 2.150458 3.414728 4.185753 3.494671 8 H 2.125777 1.091151 2.125777 3.412310 3.227478 9 H 3.412310 3.227478 3.412310 2.125777 1.091151 10 H 2.468052 3.308430 3.526650 2.743582 2.141910 11 H 2.653617 3.494671 4.185753 3.414728 2.150458 12 H 1.086859 2.141910 2.743582 3.526650 3.308430 13 H 3.414728 2.150458 1.086981 2.653617 3.494671 14 H 2.743582 2.141910 1.086859 2.468052 3.308430 15 H 3.526650 3.308430 2.468052 1.086859 2.141910 16 H 4.185753 3.494671 2.653617 1.086981 2.150458 6 7 8 9 10 6 C 0.000000 7 H 2.653617 0.000000 8 H 3.412310 2.448993 0.000000 9 H 2.125777 3.817891 3.229588 0.000000 10 H 1.086859 3.041648 4.084147 3.080983 0.000000 11 H 1.086981 2.656290 3.817891 2.448993 1.827501 12 H 2.468052 1.827501 3.080983 4.084147 2.225610 13 H 4.185753 4.294122 2.448993 3.817891 4.518691 14 H 3.526650 3.808766 3.080983 4.084147 3.422869 15 H 2.743582 4.518691 4.084147 3.080983 2.600518 16 H 3.414728 5.049293 3.817891 2.448993 3.808766 11 12 13 14 15 11 H 0.000000 12 H 3.041648 0.000000 13 H 5.049293 3.808766 0.000000 14 H 4.518691 2.600518 1.827501 0.000000 15 H 3.808766 3.422869 3.041648 2.225610 0.000000 16 H 4.294122 4.518691 2.656290 3.041648 1.827501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220138 1.103072 0.176997 2 6 0 0.000000 1.428356 -0.411728 3 6 0 -1.220138 1.103072 0.176997 4 6 0 -1.220138 -1.103072 0.176997 5 6 0 0.000000 -1.428356 -0.411728 6 6 0 1.220138 -1.103072 0.176997 7 1 0 2.147061 1.328145 -0.344235 8 1 0 0.000000 1.614794 -1.486833 9 1 0 0.000000 -1.614794 -1.486833 10 1 0 1.300259 -1.112805 1.260855 11 1 0 2.147061 -1.328145 -0.344235 12 1 0 1.300259 1.112805 1.260855 13 1 0 -2.147061 1.328145 -0.344235 14 1 0 -1.300259 1.112805 1.260855 15 1 0 -1.300259 -1.112805 1.260855 16 1 0 -2.147061 -1.328145 -0.344235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422037 3.5681113 2.2807194 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1569443109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093037 A.U. after 12 cycles Convg = 0.2698D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=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=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=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.53D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.12D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.59D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.26D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.61D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.48D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36758 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60939 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89970 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95474 0.98041 1.01379 1.09324 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60710 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81258 1.86666 1.89402 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06436 Alpha virt. eigenvalues -- 2.07105 2.13719 2.17961 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30136 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27095 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092664 0.566540 -0.042817 -0.021206 -0.023344 0.107738 2 C 0.566540 4.723904 0.566540 -0.023344 -0.041610 -0.023344 3 C -0.042817 0.566540 5.092664 0.107738 -0.023344 -0.021206 4 C -0.021206 -0.023344 0.107738 5.092664 0.566540 -0.042817 5 C -0.023344 -0.041610 -0.023344 0.566540 4.723904 0.566540 6 C 0.107738 -0.023344 -0.021206 -0.042817 0.566540 5.092664 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007195 8 H -0.054238 0.377115 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054238 0.377115 -0.054238 10 H -0.013129 -0.001342 0.001183 -0.008933 -0.035402 0.370468 11 H -0.007195 0.000375 0.000207 0.005212 -0.025868 0.364837 12 H 0.370468 -0.035402 -0.008933 0.001183 -0.001342 -0.013129 13 H 0.005212 -0.025868 0.364837 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035402 0.370468 -0.013129 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013129 0.370468 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054238 0.000339 -0.013129 -0.007195 0.370468 2 C -0.025868 0.377115 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054238 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377115 -0.035402 -0.025868 -0.001342 6 C -0.007195 0.000339 -0.054238 0.370468 0.364837 -0.013129 7 H 0.567529 -0.007039 0.000054 0.000863 -0.001475 -0.041535 8 H -0.007039 0.617650 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617650 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575639 -0.041535 -0.003869 11 H -0.001475 0.000054 -0.007039 -0.041535 0.567529 0.000863 12 H -0.041535 0.005751 -0.000052 -0.003869 0.000863 0.575639 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035402 -0.001342 0.000375 3 C 0.364837 0.370468 -0.013129 -0.007195 4 C -0.007195 -0.013129 0.370468 0.364837 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567529 -0.041535 0.000863 -0.001475 14 H -0.041535 0.575639 -0.003869 0.000863 15 H 0.000863 -0.003869 0.575639 -0.041535 16 H -0.001475 0.000863 -0.041535 0.567529 Mulliken atomic charges: 1 1 C -0.338327 2 C -0.020196 3 C -0.338327 4 C -0.338327 5 C -0.020196 6 C -0.338327 7 H 0.144307 8 H 0.117049 9 H 0.117049 10 H 0.145593 11 H 0.144307 12 H 0.145593 13 H 0.144307 14 H 0.145593 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 2 C 0.096853 3 C -0.048427 4 C -0.048427 5 C 0.096853 6 C -0.048427 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081503 2 C -0.122213 3 C 0.081503 4 C 0.081503 5 C -0.122213 6 C 0.081503 7 H -0.008562 8 H 0.004157 9 H 0.004157 10 H -0.013913 11 H -0.008562 12 H -0.013913 13 H -0.008562 14 H -0.013913 15 H -0.013913 16 H -0.008562 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059028 2 C -0.118056 3 C 0.059028 4 C 0.059028 5 C -0.118056 6 C 0.059028 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5679 YY= -42.4871 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3211 YY= -4.5981 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5280 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1224 YYYY= -436.0282 ZZZZ= -94.8284 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4662 XXZZ= -70.2654 YYZZ= -78.9998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251569443109D+02 E-N=-9.924613908069D+02 KE= 2.321695365978D+02 Symmetry A1 KE= 7.471309869686D+01 Symmetry A2 KE= 3.981807593409D+01 Symmetry B1 KE= 4.133569951183D+01 Symmetry B2 KE= 7.630266245505D+01 Exact polarizability: 80.956 0.000 72.786 0.000 0.000 55.245 Approx polarizability: 140.123 0.000 124.856 0.000 0.000 81.669 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 --- -530.5741 -8.0682 -0.0003 0.0008 0.0011 15.1665 Low frequencies --- 17.3678 135.5565 261.8516 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 A2 A1 Frequencies -- -530.5741 135.5015 261.8516 Red. masses -- 9.1597 2.2434 6.7735 Frc consts -- 1.5192 0.0243 0.2736 IR Inten -- 0.3346 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.04 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.04 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.04 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.04 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.4067 384.9966 401.5343 Red. masses -- 4.4919 2.0937 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3213 1.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.02 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.02 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.02 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.02 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.06 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.06 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.06 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.06 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 404.0490 437.1668 747.6091 Red. masses -- 2.0927 1.8405 1.4066 Frc consts -- 0.2013 0.2072 0.4632 IR Inten -- 0.1493 0.0659 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.12 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.12 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.5298 783.2875 831.8143 Red. masses -- 1.4515 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4471 IR Inten -- 39.7895 1.7055 23.3132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 865.0328 960.7054 982.0080 Red. masses -- 1.1891 1.0634 1.2360 Frc consts -- 0.5243 0.5783 0.7022 IR Inten -- 0.0000 0.0000 2.4293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.28 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 -0.06 10 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.4833 1013.1442 1020.3348 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6247 0.8397 0.7614 IR Inten -- 0.0936 0.2413 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.4476 1040.7847 1080.0835 Red. masses -- 1.4368 1.4142 1.3452 Frc consts -- 0.9112 0.9025 0.9246 IR Inten -- 0.1729 42.6132 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.3846 1284.8688 1286.6655 Red. masses -- 1.3304 1.3793 2.1733 Frc consts -- 0.9166 1.3416 2.1198 IR Inten -- 7.2717 0.8684 0.2262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9488 1305.2666 1447.7157 Red. masses -- 2.0191 1.2587 1.3209 Frc consts -- 1.9918 1.2635 1.6311 IR Inten -- 0.5651 0.0000 3.9938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1290 1542.4757 1556.7176 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3414 5.4687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.19 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.19 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.19 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.19 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2078 1639.2501 3134.8388 Red. masses -- 1.8789 3.4702 1.0844 Frc consts -- 2.7468 5.4940 6.2785 IR Inten -- 0.2016 0.0000 8.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.0434 3147.7648 3151.7309 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2986 6.1780 6.2124 IR Inten -- 33.3454 0.0000 10.6995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.2622 3162.8871 3226.1151 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5317 5.3175 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.2048 3237.4332 3241.2015 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8455 6.8843 6.8972 IR Inten -- 1.2111 14.6203 48.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 406.27160 505.79734 791.30349 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10946 Rotational constants (GHZ): 4.44220 3.56811 2.28072 1 imaginary frequencies ignored. Zero-point vibrational energy 369549.7 (Joules/Mol) 88.32449 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.96 376.75 488.33 553.92 577.72 (Kelvin) 581.34 628.98 1075.64 1107.18 1126.97 1196.79 1244.59 1382.24 1412.89 1423.64 1457.69 1468.03 1492.65 1497.46 1554.00 1555.87 1848.64 1851.22 1861.70 1877.99 2082.94 2100.80 2219.28 2239.77 2266.37 2358.51 4510.33 4514.94 4528.93 4534.63 4542.59 4550.68 4641.65 4643.22 4657.94 4663.36 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147088 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111999 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396005 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.516 75.837 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.211 Vibrational 90.521 18.554 11.496 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.304773D-51 -51.516024 -118.620028 Total V=0 0.168346D+14 13.226204 30.454459 Vib (Bot) 0.144476D-63 -63.840205 -146.997505 Vib (Bot) 1 0.150241D+01 0.176788 0.407070 Vib (Bot) 2 0.741085D+00 -0.130132 -0.299640 Vib (Bot) 3 0.547292D+00 -0.261781 -0.602772 Vib (Bot) 4 0.467982D+00 -0.329771 -0.759326 Vib (Bot) 5 0.443389D+00 -0.353215 -0.813307 Vib (Bot) 6 0.439814D+00 -0.356730 -0.821402 Vib (Bot) 7 0.396325D+00 -0.401948 -0.925520 Vib (V=0) 0.798035D+01 0.902022 2.076982 Vib (V=0) 1 0.208342D+01 0.318778 0.734013 Vib (V=0) 2 0.139398D+01 0.144258 0.332166 Vib (V=0) 3 0.124130D+01 0.093877 0.216161 Vib (V=0) 4 0.118484D+01 0.073660 0.169608 Vib (V=0) 5 0.116828D+01 0.067546 0.155530 Vib (V=0) 6 0.116591D+01 0.066665 0.153502 Vib (V=0) 7 0.113802D+01 0.056151 0.129293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721746D+05 4.858384 11.186844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007953 0.000010851 0.000010554 2 6 0.000000000 0.000015979 -0.000018295 3 6 0.000007953 0.000010851 0.000010554 4 6 0.000007953 -0.000010851 0.000010554 5 6 0.000000000 -0.000015979 -0.000018295 6 6 -0.000007953 -0.000010851 0.000010554 7 1 -0.000002125 0.000008722 -0.000000401 8 1 0.000000000 -0.000002312 0.000016520 9 1 0.000000000 0.000002312 0.000016520 10 1 -0.000001289 -0.000006264 -0.000009265 11 1 -0.000002125 -0.000008722 -0.000000401 12 1 -0.000001289 0.000006264 -0.000009265 13 1 0.000002125 0.000008722 -0.000000401 14 1 0.000001289 0.000006264 -0.000009265 15 1 0.000001289 -0.000006264 -0.000009265 16 1 0.000002125 -0.000008722 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018295 RMS 0.000008822 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 --- -0.11725 0.00154 0.01008 0.01018 0.01233 Eigenvalues --- 0.01234 0.01587 0.01692 0.02779 0.02864 Eigenvalues --- 0.03292 0.03488 0.03535 0.04670 0.05034 Eigenvalues --- 0.06885 0.07027 0.07815 0.07985 0.08413 Eigenvalues --- 0.08817 0.12737 0.14289 0.15689 0.15956 Eigenvalues --- 0.16071 0.20241 0.20625 0.28380 0.30110 Eigenvalues --- 0.42201 0.48825 0.61705 0.63519 0.80031 Eigenvalues --- 0.91236 0.93051 0.93328 1.06654 1.11578 Eigenvalues --- 1.12762 1.25210 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: Y6 Y3 Y1 Y4 X5 1 -0.48828 -0.48828 0.48828 0.48828 0.06700 X2 Y11 Y13 Y7 Y16 1 0.06700 -0.06274 -0.06274 0.06274 0.06274 Angle between quadratic step and forces= 56.64 degrees. ClnCor: largest displacement from symmetrization is 2.83D-11 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30573 -0.00001 0.00000 -0.00001 -0.00001 2.30571 Y1 2.08450 0.00001 0.00000 0.00061 0.00061 2.08511 Z1 0.33448 0.00001 0.00000 0.00002 0.00001 0.33449 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69920 0.00002 0.00000 0.00028 0.00028 2.69948 Z2 -0.77805 -0.00002 0.00000 -0.00009 -0.00009 -0.77815 X3 -2.30573 0.00001 0.00000 0.00001 0.00001 -2.30571 Y3 2.08450 0.00001 0.00000 0.00061 0.00061 2.08511 Z3 0.33448 0.00001 0.00000 0.00002 0.00001 0.33449 X4 -2.30573 0.00001 0.00000 0.00001 0.00001 -2.30571 Y4 -2.08450 -0.00001 0.00000 -0.00061 -0.00061 -2.08511 Z4 0.33448 0.00001 0.00000 0.00002 0.00001 0.33449 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.69920 -0.00002 0.00000 -0.00028 -0.00028 -2.69948 Z5 -0.77805 -0.00002 0.00000 -0.00009 -0.00009 -0.77815 X6 2.30573 -0.00001 0.00000 -0.00001 -0.00001 2.30571 Y6 -2.08450 -0.00001 0.00000 -0.00061 -0.00061 -2.08511 Z6 0.33448 0.00001 0.00000 0.00002 0.00001 0.33449 X7 4.05736 0.00000 0.00000 -0.00002 -0.00002 4.05734 Y7 2.50983 0.00001 0.00000 0.00072 0.00072 2.51055 Z7 -0.65051 0.00000 0.00000 0.00007 0.00006 -0.65045 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.05152 0.00000 0.00000 0.00038 0.00038 3.05190 Z8 -2.80971 0.00002 0.00000 -0.00002 -0.00002 -2.80973 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.05152 0.00000 0.00000 -0.00038 -0.00038 -3.05190 Z9 -2.80971 0.00002 0.00000 -0.00002 -0.00002 -2.80973 X10 2.45713 0.00000 0.00000 -0.00013 -0.00013 2.45701 Y10 -2.10290 -0.00001 0.00000 -0.00037 -0.00037 -2.10326 Z10 2.38267 -0.00001 0.00000 0.00000 -0.00001 2.38266 X11 4.05736 0.00000 0.00000 -0.00002 -0.00002 4.05734 Y11 -2.50983 -0.00001 0.00000 -0.00072 -0.00072 -2.51055 Z11 -0.65051 0.00000 0.00000 0.00007 0.00006 -0.65045 X12 2.45713 0.00000 0.00000 -0.00013 -0.00013 2.45701 Y12 2.10290 0.00001 0.00000 0.00037 0.00037 2.10326 Z12 2.38267 -0.00001 0.00000 0.00000 -0.00001 2.38266 X13 -4.05736 0.00000 0.00000 0.00002 0.00002 -4.05734 Y13 2.50983 0.00001 0.00000 0.00072 0.00072 2.51055 Z13 -0.65051 0.00000 0.00000 0.00007 0.00006 -0.65045 X14 -2.45713 0.00000 0.00000 0.00013 0.00013 -2.45701 Y14 2.10290 0.00001 0.00000 0.00037 0.00037 2.10326 Z14 2.38267 -0.00001 0.00000 0.00000 -0.00001 2.38266 X15 -2.45713 0.00000 0.00000 0.00013 0.00013 -2.45701 Y15 -2.10290 -0.00001 0.00000 -0.00037 -0.00037 -2.10326 Z15 2.38267 -0.00001 0.00000 0.00000 -0.00001 2.38266 X16 -4.05736 0.00000 0.00000 0.00002 0.00002 -4.05734 Y16 -2.50983 -0.00001 0.00000 -0.00072 -0.00072 -2.51055 Z16 -0.65051 0.00000 0.00000 0.00007 0.00006 -0.65045 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.619394D-08 Optimization completed. -- Stationary point found. 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LINCOLN (1848) Job cpu time: 0 days 0 hours 2 minutes 30.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 16 15:42:42 2010.