Entering Link 1 = C:\G09W\l1.exe PID= 4696. 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. 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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 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: IA32W-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\boathighfreq.chk ---------------------------------------- # 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 1.22009 1.10316 0.1772 C 0. 1.42806 -0.41193 C -1.22009 1.10316 0.1772 C -1.22009 -1.10316 0.1772 C 0. -1.42806 -0.41193 C 1.22009 -1.10316 0.1772 H 2.14677 1.32788 -0.34466 H 0. 1.61489 -1.48696 H 0. -1.61489 -1.48696 H 1.30104 -1.11396 1.26071 H 2.14677 -1.32788 -0.34466 H 1.30104 1.11396 1.26071 H -2.14677 1.32788 -0.34466 H -1.30104 1.11396 1.26071 H -1.30104 -1.11396 1.26071 H -2.14677 -1.32788 -0.34466 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 1.220089 1.103161 0.177204 2 6 0 0.000000 1.428062 -0.411930 3 6 0 -1.220089 1.103161 0.177204 4 6 0 -1.220089 -1.103161 0.177204 5 6 0 0.000000 -1.428062 -0.411930 6 6 0 1.220089 -1.103161 0.177204 7 1 0 2.146772 1.327881 -0.344662 8 1 0 0.000000 1.614891 -1.486963 9 1 0 0.000000 -1.614891 -1.486963 10 1 0 1.301039 -1.113962 1.260706 11 1 0 2.146772 -1.327881 -0.344662 12 1 0 1.301039 1.113962 1.260706 13 1 0 -2.146772 1.327881 -0.344662 14 1 0 -1.301039 1.113962 1.260706 15 1 0 -1.301039 -1.113962 1.260706 16 1 0 -2.146772 -1.327881 -0.344662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.440178 1.393290 0.000000 4 C 3.289729 2.871025 2.206321 0.000000 5 C 2.871025 2.856124 2.871025 1.393290 0.000000 6 C 2.206321 2.871025 3.289729 2.440178 1.393290 7 H 1.087007 2.150161 3.414469 4.185458 3.494049 8 H 2.126015 1.091147 2.126015 3.412605 3.227268 9 H 3.412605 3.227268 3.412605 2.126015 1.091147 10 H 2.469040 3.309426 3.527845 2.744117 2.142212 11 H 2.653497 3.494049 4.185458 3.414469 2.150161 12 H 1.086575 2.142212 2.744117 3.527845 3.309426 13 H 3.414469 2.150161 1.087007 2.653497 3.494049 14 H 2.744117 2.142212 1.086575 2.469040 3.309426 15 H 3.527845 3.309426 2.469040 1.086575 2.142212 16 H 4.185458 3.494049 2.653497 1.087007 2.150161 6 7 8 9 10 6 C 0.000000 7 H 2.653497 0.000000 8 H 3.412605 2.448644 0.000000 9 H 2.126015 3.817511 3.229782 0.000000 10 H 1.086575 3.042214 4.085220 3.081123 0.000000 11 H 1.087007 2.655761 3.817511 2.448644 1.827083 12 H 2.469040 1.827083 3.081123 4.085220 2.227924 13 H 4.185458 4.293544 2.448644 3.817511 4.519646 14 H 3.527845 3.809247 3.081123 4.085220 3.425558 15 H 2.744117 4.519646 4.085220 3.081123 2.602077 16 H 3.414469 5.048523 3.817511 2.448644 3.809247 11 12 13 14 15 11 H 0.000000 12 H 3.042214 0.000000 13 H 5.048523 3.809247 0.000000 14 H 4.519646 2.602077 1.827083 0.000000 15 H 3.809247 3.425558 3.042214 2.227924 0.000000 16 H 4.293544 4.519646 2.655761 3.042214 1.827083 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 1.220089 1.103161 0.177204 2 6 0 0.000000 1.428062 -0.411930 3 6 0 -1.220089 1.103161 0.177204 4 6 0 -1.220089 -1.103161 0.177204 5 6 0 0.000000 -1.428062 -0.411930 6 6 0 1.220089 -1.103161 0.177204 7 1 0 2.146772 1.327881 -0.344662 8 1 0 0.000000 1.614891 -1.486963 9 1 0 0.000000 -1.614891 -1.486963 10 1 0 1.301039 -1.113962 1.260706 11 1 0 2.146772 -1.327881 -0.344662 12 1 0 1.301039 1.113962 1.260706 13 1 0 -2.146772 1.327881 -0.344662 14 1 0 -1.301039 1.113962 1.260706 15 1 0 -1.301039 -1.113962 1.260706 16 1 0 -2.146772 -1.327881 -0.344662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419915 3.5679748 2.2807726 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 262144 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 225.1539466094 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=19751295. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543092076 A.U. after 12 cycles Convg = 0.2705D-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=19461739. 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 1.45D+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 2.28D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D-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= 7.29D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.62D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 1.99D-15 9.52D-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 -- -10.18439 -10.18439 -10.18439 -10.18438 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75754 -0.68439 -0.63888 Alpha occ. eigenvalues -- -0.56261 -0.52550 -0.47610 -0.44907 -0.43523 Alpha occ. eigenvalues -- -0.39896 -0.37896 -0.36770 -0.35422 -0.34029 Alpha occ. eigenvalues -- -0.33410 -0.22870 -0.21265 Alpha virt. eigenvalues -- 0.00171 0.00850 0.09661 0.11591 0.12933 Alpha virt. eigenvalues -- 0.13499 0.14026 0.17729 0.18752 0.19111 Alpha virt. eigenvalues -- 0.19582 0.23236 0.23462 0.26874 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40840 0.48509 0.49959 0.54637 Alpha virt. eigenvalues -- 0.55116 0.55863 0.58261 0.60936 0.62017 Alpha virt. eigenvalues -- 0.64522 0.64803 0.67153 0.70501 0.72805 Alpha virt. eigenvalues -- 0.78225 0.79571 0.83955 0.85405 0.87105 Alpha virt. eigenvalues -- 0.87703 0.88176 0.89955 0.91140 0.92639 Alpha virt. eigenvalues -- 0.94160 0.95488 0.98052 1.01393 1.09311 Alpha virt. eigenvalues -- 1.13661 1.21493 1.21908 1.27819 1.42551 Alpha virt. eigenvalues -- 1.52945 1.53149 1.53281 1.60746 1.64465 Alpha virt. eigenvalues -- 1.73598 1.78200 1.81275 1.86671 1.89307 Alpha virt. eigenvalues -- 1.96303 2.01971 2.05477 2.05794 2.06411 Alpha virt. eigenvalues -- 2.07103 2.13725 2.17979 2.25868 2.25973 Alpha virt. eigenvalues -- 2.30106 2.31351 2.35473 2.50932 2.51917 Alpha virt. eigenvalues -- 2.56683 2.58169 2.76019 2.81137 2.85087 Alpha virt. eigenvalues -- 2.89337 4.11776 4.27101 4.29079 4.38717 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092559 0.566568 -0.042871 -0.021220 -0.023361 0.107750 2 C 0.566568 4.724030 0.566568 -0.023361 -0.041674 -0.023361 3 C -0.042871 0.566568 5.092559 0.107750 -0.023361 -0.021220 4 C -0.021220 -0.023361 0.107750 5.092559 0.566568 -0.042871 5 C -0.023361 -0.041674 -0.023361 0.566568 4.724030 0.566568 6 C 0.107750 -0.023361 -0.021220 -0.042871 0.566568 5.092559 7 H 0.364811 -0.025884 0.005217 0.000207 0.000375 -0.007201 8 H -0.054204 0.377114 -0.054204 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054204 0.377114 -0.054204 10 H -0.013082 -0.001339 0.001181 -0.008920 -0.035361 0.370509 11 H -0.007201 0.000375 0.000207 0.005217 -0.025884 0.364811 12 H 0.370509 -0.035361 -0.008920 0.001181 -0.001339 -0.013082 13 H 0.005217 -0.025884 0.364811 -0.007201 0.000375 0.000207 14 H -0.008920 -0.035361 0.370509 -0.013082 -0.001339 0.001181 15 H 0.001181 -0.001339 -0.013082 0.370509 -0.035361 -0.008920 16 H 0.000207 0.000375 -0.007201 0.364811 -0.025884 0.005217 7 8 9 10 11 12 1 C 0.364811 -0.054204 0.000339 -0.013082 -0.007201 0.370509 2 C -0.025884 0.377114 -0.001129 -0.001339 0.000375 -0.035361 3 C 0.005217 -0.054204 0.000339 0.001181 0.000207 -0.008920 4 C 0.000207 0.000339 -0.054204 -0.008920 0.005217 0.001181 5 C 0.000375 -0.001129 0.377114 -0.035361 -0.025884 -0.001339 6 C -0.007201 0.000339 -0.054204 0.370509 0.364811 -0.013082 7 H 0.567680 -0.007042 0.000054 0.000861 -0.001474 -0.041572 8 H -0.007042 0.617553 -0.000315 -0.000051 0.000054 0.005745 9 H 0.000054 -0.000315 0.617553 0.005745 -0.007042 -0.000051 10 H 0.000861 -0.000051 0.005745 0.575471 -0.041572 -0.003852 11 H -0.001474 0.000054 -0.007042 -0.041572 0.567680 0.000861 12 H -0.041572 0.005745 -0.000051 -0.003852 0.000861 0.575471 13 H -0.000209 -0.007042 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005745 -0.000051 -0.000172 -0.000008 0.004978 15 H -0.000008 -0.000051 0.005745 0.004978 -0.000054 -0.000172 16 H -0.000002 0.000054 -0.007042 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005217 -0.008920 0.001181 0.000207 2 C -0.025884 -0.035361 -0.001339 0.000375 3 C 0.364811 0.370509 -0.013082 -0.007201 4 C -0.007201 -0.013082 0.370509 0.364811 5 C 0.000375 -0.001339 -0.035361 -0.025884 6 C 0.000207 0.001181 -0.008920 0.005217 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007042 0.005745 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005745 -0.007042 10 H -0.000008 -0.000172 0.004978 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004978 -0.000172 -0.000008 13 H 0.567680 -0.041572 0.000861 -0.001474 14 H -0.041572 0.575471 -0.003852 0.000861 15 H 0.000861 -0.003852 0.575471 -0.041572 16 H -0.001474 0.000861 -0.041572 0.567680 Mulliken atomic charges: 1 1 C -0.338283 2 C -0.020338 3 C -0.338283 4 C -0.338283 5 C -0.020338 6 C -0.338283 7 H 0.144238 8 H 0.117095 9 H 0.117095 10 H 0.145666 11 H 0.144238 12 H 0.145666 13 H 0.144238 14 H 0.145666 15 H 0.145666 16 H 0.144238 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048378 2 C 0.096757 3 C -0.048378 4 C -0.048378 5 C 0.096757 6 C -0.048378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081496 2 C -0.122117 3 C 0.081496 4 C 0.081496 5 C -0.122117 6 C 0.081496 7 H -0.008725 8 H 0.004196 9 H 0.004196 10 H -0.013811 11 H -0.008725 12 H -0.013811 13 H -0.008725 14 H -0.013811 15 H -0.013811 16 H -0.008725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058960 2 C -0.117921 3 C 0.058960 4 C 0.058960 5 C -0.117921 6 C 0.058960 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): = 605.4817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0619 Tot= 0.0619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5730 YY= -42.4817 ZZ= -35.6056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3138 YY= -4.5950 ZZ= 2.2812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2171 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5322 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1901 YYYY= -436.0126 ZZZZ= -94.8271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4821 XXZZ= -70.2467 YYZZ= -78.9721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251539466094D+02 E-N=-9.924565195742D+02 KE= 2.321703190463D+02 Symmetry A1 KE= 7.471359552700D+01 Symmetry A2 KE= 3.981789802154D+01 Symmetry B1 KE= 4.133608634357D+01 Symmetry B2 KE= 7.630273915416D+01 Exact polarizability: 80.964 0.000 72.783 0.000 0.000 55.242 Approx polarizability: 140.139 0.000 124.823 0.000 0.000 81.656 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 --- -531.0781 -11.4795 -0.0014 -0.0011 -0.0009 13.9485 Low frequencies --- 17.4886 135.2772 261.6279 ****** 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 -- -531.0781 135.2206 261.6279 Red. masses -- 9.1377 2.2417 6.7766 Frc consts -- 1.5185 0.0242 0.2733 IR Inten -- 0.3354 0.0000 0.2885 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 -- 339.4257 384.9238 401.1088 Red. masses -- 4.4918 2.0917 1.7233 Frc consts -- 0.3049 0.1826 0.1634 IR Inten -- 0.0000 6.3151 1.9851 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 0.01 -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 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 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 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.27 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 0.27 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 -0.27 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 0.27 7 8 9 A1 A1 A1 Frequencies -- 403.7974 436.7884 747.1559 Red. masses -- 2.0886 1.8379 1.4090 Frc consts -- 0.2006 0.2066 0.4634 IR Inten -- 0.1483 0.0661 0.0125 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 -0.13 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.48 0.17 0.00 -0.31 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.48 0.17 0.00 0.31 0.05 0.00 0.23 -0.06 10 1 0.20 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.13 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.20 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.13 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.20 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.20 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.13 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.3528 782.4165 831.3192 Red. masses -- 1.4533 1.1078 1.0952 Frc consts -- 0.5068 0.3996 0.4460 IR Inten -- 39.6316 1.4381 23.5962 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 0.27 0.19 0.06 -0.39 -0.02 8 1 0.00 -0.35 -0.08 -0.05 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.05 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.31 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.27 0.19 0.06 0.39 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.31 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.27 -0.19 0.06 0.39 0.02 14 1 -0.03 0.14 0.02 -0.19 0.31 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.31 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.27 -0.19 0.06 -0.39 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.4576 960.1179 981.6466 Red. masses -- 1.1890 1.0635 1.2340 Frc consts -- 0.5235 0.5776 0.7006 IR Inten -- 0.0000 0.0000 2.3976 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 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.30 -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 0.30 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 -0.30 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.30 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 -- 988.6726 1012.9142 1019.7619 Red. masses -- 1.0833 1.3887 1.2420 Frc consts -- 0.6239 0.8394 0.7610 IR Inten -- 0.0906 0.1602 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 0.34 0.03 8 1 0.27 0.00 0.00 0.00 0.19 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.19 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.35 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.34 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.35 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.34 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.35 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.35 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.34 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.1366 1040.5637 1079.4893 Red. masses -- 1.4339 1.4075 1.3502 Frc consts -- 0.9087 0.8979 0.9270 IR Inten -- 0.1780 42.8963 0.0302 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 -0.14 -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 -0.14 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 -0.14 -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 -0.14 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1080.7153 1284.5596 1286.3610 Red. masses -- 1.3367 1.3793 2.1722 Frc consts -- 0.9198 1.3410 2.1178 IR Inten -- 7.0457 0.8651 0.2226 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 -0.17 -0.05 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 0.17 -0.05 -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 -0.17 0.05 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.17 0.05 -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 -- 1293.5240 1305.0936 1447.7687 Red. masses -- 2.0200 1.2585 1.3213 Frc consts -- 1.9913 1.2629 1.6318 IR Inten -- 0.5669 0.0000 4.0043 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 -0.42 -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 -0.42 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 0.42 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.42 -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 -- 1460.2110 1542.4387 1556.6647 Red. masses -- 1.1879 1.3408 1.2925 Frc consts -- 1.4924 1.8795 1.8453 IR Inten -- 0.0000 0.3427 5.4375 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 0.20 -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 -0.20 -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 0.20 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 -0.20 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1574.9506 1638.9653 3134.9109 Red. masses -- 1.8783 3.4714 1.0844 Frc consts -- 2.7451 5.4941 6.2791 IR Inten -- 0.1982 0.0000 8.5608 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 -- 3138.1145 3149.3588 3153.3529 Red. masses -- 1.0856 1.0581 1.0613 Frc consts -- 6.2988 6.1831 6.2178 IR Inten -- 33.2111 0.0000 10.8188 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 -0.27 -0.06 0.16 -0.26 -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 0.38 0.02 0.01 0.38 11 1 0.09 -0.02 -0.05 0.27 -0.06 -0.16 0.26 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.38 -0.02 0.01 -0.38 13 1 -0.09 0.02 -0.05 -0.27 0.06 -0.16 0.26 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.38 0.02 0.01 -0.38 15 1 0.00 0.00 0.01 0.02 0.00 -0.38 -0.02 0.01 0.38 16 1 -0.09 -0.02 -0.05 0.27 0.06 0.16 -0.26 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3158.5729 3164.1685 3227.0112 Red. masses -- 1.0552 1.0597 1.1168 Frc consts -- 6.2027 6.2509 6.8518 IR Inten -- 32.4367 4.5824 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 0.29 0.07 -0.17 0.33 0.08 -0.18 8 1 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.01 0.35 0.03 0.00 0.32 11 1 -0.29 0.07 0.17 0.29 -0.07 -0.17 -0.33 0.08 0.18 12 1 -0.02 0.00 -0.36 0.02 -0.01 0.35 -0.03 0.00 -0.32 13 1 -0.29 0.07 -0.17 -0.29 0.07 -0.17 0.33 -0.08 0.18 14 1 -0.02 0.00 0.36 -0.02 -0.01 0.35 -0.03 0.00 0.32 15 1 -0.02 0.00 0.36 -0.02 0.01 0.35 0.03 0.00 -0.32 16 1 -0.29 -0.07 -0.17 -0.29 -0.07 -0.17 -0.33 -0.08 -0.18 40 41 42 B2 B1 A1 Frequencies -- 3228.0981 3238.5037 3242.3103 Red. masses -- 1.1157 1.1149 1.1143 Frc consts -- 6.8503 6.8890 6.9016 IR Inten -- 1.0860 13.9293 48.9789 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 -0.32 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.10 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 -0.35 11 1 0.32 -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 -0.35 13 1 0.32 -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 -0.35 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.35 16 1 -0.32 -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 -- 406.29101 505.81669 791.28502 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) 0.21318 0.17124 0.10946 Rotational constants (GHZ): 4.44199 3.56797 2.28077 1 imaginary frequencies ignored. Zero-point vibrational energy 369547.7 (Joules/Mol) 88.32402 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.55 376.42 488.36 553.82 577.11 (Kelvin) 580.97 628.44 1074.99 1106.93 1125.72 1196.08 1243.76 1381.39 1412.37 1422.48 1457.36 1467.21 1492.21 1497.14 1553.14 1554.91 1848.19 1850.78 1861.09 1877.74 2083.01 2100.92 2219.22 2239.69 2266.00 2358.10 4510.43 4515.04 4531.22 4536.97 4544.48 4552.53 4642.94 4644.51 4659.48 4664.96 Zero-point correction= 0.140753 (Hartree/Particle) Thermal correction to Energy= 0.147090 Thermal correction to Enthalpy= 0.148034 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396002 Sum of electronic and thermal Enthalpies= -234.395058 Sum of electronic and thermal Free Energies= -234.431096 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.300 24.528 75.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.211 Vibrational 90.523 18.567 11.509 Vibration 1 0.613 1.918 2.870 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.468 0.959 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.305996D-51 -51.514284 -118.616021 Total V=0 0.168887D+14 13.227596 30.457666 Vib (Bot) 0.145051D-63 -63.838479 -146.993530 Vib (Bot) 1 0.150564D+01 0.177721 0.409218 Vib (Bot) 2 0.741801D+00 -0.129713 -0.298674 Vib (Bot) 3 0.547255D+00 -0.261810 -0.602840 Vib (Bot) 4 0.468094D+00 -0.329667 -0.759085 Vib (Bot) 5 0.443998D+00 -0.352619 -0.811935 Vib (Bot) 6 0.440170D+00 -0.356379 -0.820594 Vib (Bot) 7 0.396787D+00 -0.401442 -0.924354 Vib (V=0) 0.800573D+01 0.903401 2.080157 Vib (V=0) 1 0.208649D+01 0.319416 0.735483 Vib (V=0) 2 0.139458D+01 0.144443 0.332591 Vib (V=0) 3 0.124127D+01 0.093868 0.216139 Vib (V=0) 4 0.118492D+01 0.073688 0.169673 Vib (V=0) 5 0.116868D+01 0.067696 0.155876 Vib (V=0) 6 0.116615D+01 0.066753 0.153704 Vib (V=0) 7 0.113831D+01 0.056261 0.129545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721769D+05 4.858398 11.186875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058540 0.000044168 -0.000333014 2 6 0.000000000 0.000098747 0.000236212 3 6 -0.000058540 0.000044168 -0.000333014 4 6 -0.000058540 -0.000044168 -0.000333014 5 6 0.000000000 -0.000098747 0.000236212 6 6 0.000058540 -0.000044168 -0.000333014 7 1 0.000006591 0.000009410 0.000014436 8 1 0.000000000 -0.000076894 0.000023117 9 1 0.000000000 0.000076894 0.000023117 10 1 -0.000061725 0.000055157 0.000188914 11 1 0.000006591 -0.000009410 0.000014436 12 1 -0.000061725 -0.000055157 0.000188914 13 1 -0.000006591 0.000009410 0.000014436 14 1 0.000061725 -0.000055157 0.000188914 15 1 0.000061725 0.000055157 0.000188914 16 1 -0.000006591 -0.000009410 0.000014436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333014 RMS 0.000127526 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 --- -0.11740 0.00153 0.01006 0.01017 0.01229 Eigenvalues --- 0.01232 0.01583 0.01692 0.02782 0.02852 Eigenvalues --- 0.03286 0.03484 0.03535 0.04668 0.05034 Eigenvalues --- 0.06877 0.07022 0.07816 0.07984 0.08406 Eigenvalues --- 0.08811 0.12731 0.14291 0.15692 0.15951 Eigenvalues --- 0.16068 0.20251 0.20628 0.28382 0.30110 Eigenvalues --- 0.42215 0.48849 0.61762 0.63578 0.80110 Eigenvalues --- 0.91208 0.93127 0.93308 1.06629 1.11633 Eigenvalues --- 1.12820 1.25181 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: Y6 Y3 Y1 Y4 X5 1 -0.48824 -0.48824 0.48824 0.48824 0.06708 X2 Y11 Y13 Y7 Y16 1 0.06708 -0.06285 -0.06285 0.06285 0.06285 Angle between quadratic step and forces= 68.02 degrees. ClnCor: largest displacement from symmetrization is 2.90D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.23D-32 for atom 8. TrRot= 0.000000 0.000000 -0.000145 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30563 0.00006 0.00000 0.00008 0.00008 2.30571 Y1 2.08467 0.00004 0.00000 0.00044 0.00044 2.08511 Z1 0.33487 -0.00033 0.00000 -0.00049 -0.00063 0.33423 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69865 0.00010 0.00000 0.00083 0.00083 2.69948 Z2 -0.77843 0.00024 0.00000 0.00018 0.00003 -0.77840 X3 -2.30563 -0.00006 0.00000 -0.00008 -0.00008 -2.30571 Y3 2.08467 0.00004 0.00000 0.00044 0.00044 2.08511 Z3 0.33487 -0.00033 0.00000 -0.00049 -0.00063 0.33423 X4 -2.30563 -0.00006 0.00000 -0.00008 -0.00008 -2.30571 Y4 -2.08467 -0.00004 0.00000 -0.00044 -0.00044 -2.08511 Z4 0.33487 -0.00033 0.00000 -0.00049 -0.00063 0.33423 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.69865 -0.00010 0.00000 -0.00083 -0.00083 -2.69948 Z5 -0.77843 0.00024 0.00000 0.00018 0.00003 -0.77840 X6 2.30563 0.00006 0.00000 0.00008 0.00008 2.30571 Y6 -2.08467 -0.00004 0.00000 -0.00044 -0.00044 -2.08511 Z6 0.33487 -0.00033 0.00000 -0.00049 -0.00063 0.33423 X7 4.05681 0.00001 0.00000 0.00053 0.00053 4.05734 Y7 2.50933 0.00001 0.00000 0.00122 0.00122 2.51055 Z7 -0.65132 0.00001 0.00000 0.00076 0.00061 -0.65070 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.05170 -0.00008 0.00000 0.00021 0.00021 3.05191 Z8 -2.80995 0.00002 0.00000 0.00011 -0.00003 -2.80998 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.05170 0.00008 0.00000 -0.00021 -0.00021 -3.05191 Z9 -2.80995 0.00002 0.00000 0.00011 -0.00003 -2.80998 X10 2.45861 -0.00006 0.00000 -0.00161 -0.00161 2.45700 Y10 -2.10508 0.00006 0.00000 0.00183 0.00183 -2.10326 Z10 2.38239 0.00019 0.00000 0.00017 0.00002 2.38241 X11 4.05681 0.00001 0.00000 0.00053 0.00053 4.05734 Y11 -2.50933 -0.00001 0.00000 -0.00122 -0.00122 -2.51055 Z11 -0.65132 0.00001 0.00000 0.00076 0.00061 -0.65070 X12 2.45861 -0.00006 0.00000 -0.00161 -0.00161 2.45700 Y12 2.10508 -0.00006 0.00000 -0.00183 -0.00183 2.10326 Z12 2.38239 0.00019 0.00000 0.00017 0.00002 2.38241 X13 -4.05681 -0.00001 0.00000 -0.00053 -0.00053 -4.05734 Y13 2.50933 0.00001 0.00000 0.00122 0.00122 2.51055 Z13 -0.65132 0.00001 0.00000 0.00076 0.00061 -0.65070 X14 -2.45861 0.00006 0.00000 0.00161 0.00161 -2.45700 Y14 2.10508 -0.00006 0.00000 -0.00183 -0.00183 2.10326 Z14 2.38239 0.00019 0.00000 0.00017 0.00002 2.38241 X15 -2.45861 0.00006 0.00000 0.00161 0.00161 -2.45700 Y15 -2.10508 0.00006 0.00000 0.00183 0.00183 -2.10326 Z15 2.38239 0.00019 0.00000 0.00017 0.00002 2.38241 X16 -4.05681 -0.00001 0.00000 -0.00053 -0.00053 -4.05734 Y16 -2.50933 -0.00001 0.00000 -0.00122 -0.00122 -2.51055 Z16 -0.65132 0.00001 0.00000 0.00076 0.00061 -0.65070 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001825 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-9.988948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP18|Freq|RB3LYP|6-31G(d)|C6H10|JC808|22-Mar-2011|0||# freq rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.2 2008888,1.10316051,0.17720442|C,0.,1.42806205,-0.4119299|C,-1.22008888 ,1.10316051,0.17720442|C,-1.22008888,-1.10316051,0.17720442|C,0.,-1.42 806205,-0.4119299|C,1.22008888,-1.10316051,0.17720442|H,2.14677211,1.3 2788055,-0.34466158|H,0.,1.61489109,-1.48696294|H,0.,-1.61489109,-1.48 696294|H,1.30103866,-1.11396178,1.26070627|H,2.14677211,-1.32788055,-0 .34466158|H,1.30103866,1.11396178,1.26070627|H,-2.14677211,1.32788055, -0.34466158|H,-1.30103866,1.11396178,1.26070627|H,-1.30103866,-1.11396 178,1.26070627|H,-2.14677211,-1.32788055,-0.34466158||Version=IA32W-G0 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00007084,-0.00045114,0.00044066,-0.00010186,0.00003709,0.00024772,-0.0 2582730,-0.00669533,-0.01096029,0.12662156,0.03452064,0.12538248||-0.0 0005854,-0.00004417,0.00033301,0.,-0.00009875,-0.00023621,0.00005854,- 0.00004417,0.00033301,0.00005854,0.00004417,0.00033301,0.,0.00009875,- 0.00023621,-0.00005854,0.00004417,0.00033301,-0.00000659,-0.00000941,- 0.00001444,0.,0.00007689,-0.00002312,0.,-0.00007689,-0.00002312,0.0000 6173,-0.00005516,-0.00018891,-0.00000659,0.00000941,-0.00001444,0.0000 6173,0.00005516,-0.00018891,0.00000659,-0.00000941,-0.00001444,-0.0000 6173,0.00005516,-0.00018891,-0.00006173,-0.00005516,-0.00018891,0.0000 0659,0.00000941,-0.00001444|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 6 minutes 27.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 16:32:03 2011.