Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\g) frequ\B3LYP\b oat_freq.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/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=-5,140=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 1.10332 -1.22014 0.17699 C 1.42846 0.00001 -0.41175 C 1.10331 1.22013 0.17705 C -1.10332 1.22013 0.17703 C -1.42845 0.00001 -0.41177 C -1.10332 -1.22014 0.17697 H 1.32846 -2.14705 -0.34425 H 1.61495 0.00004 -1.48683 H -1.61493 0.00003 -1.48685 H -1.11296 -1.30025 1.26082 H -1.32845 -2.14706 -0.34427 H 1.11295 -1.30025 1.26084 H 1.32846 2.14707 -0.34415 H 1.11295 1.30019 1.2609 H -1.11297 1.30019 1.26088 H -1.32846 2.14707 -0.34417 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 1.103317 -1.220141 0.176986 2 6 0 1.428459 0.000011 -0.411748 3 6 0 1.103315 1.220134 0.177045 4 6 0 -1.103320 1.220133 0.177027 5 6 0 -1.428453 0.000008 -0.411769 6 6 0 -1.103318 -1.220143 0.176972 7 1 0 1.328461 -2.147052 -0.344254 8 1 0 1.614952 0.000037 -1.486830 9 1 0 -1.614930 0.000033 -1.486854 10 1 0 -1.112964 -1.300246 1.260825 11 1 0 -1.328453 -2.147055 -0.344269 12 1 0 1.112949 -1.300247 1.260839 13 1 0 1.328457 2.147071 -0.344150 14 1 0 1.112945 1.300187 1.260902 15 1 0 -1.112968 1.300188 1.260884 16 1 0 -1.328455 2.147069 -0.344173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871456 2.206635 0.000000 5 C 2.871456 2.856913 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440276 1.393233 7 H 1.086989 2.150450 3.414732 4.186076 3.494997 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412632 3.227704 3.412633 2.125768 1.091137 10 H 2.468405 3.308625 3.526866 2.743541 2.141907 11 H 2.654126 3.494999 4.186076 3.414732 2.150451 12 H 1.086852 2.141907 2.743543 3.526870 3.308627 13 H 3.414732 2.150450 1.086989 2.654125 3.494998 14 H 2.743542 2.141907 1.086852 2.468405 3.308626 15 H 3.526870 3.308626 2.468405 1.086852 2.141907 16 H 4.186076 3.494997 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412633 2.448990 0.000000 9 H 2.125768 3.818253 3.229881 0.000000 10 H 1.086852 3.042025 4.084344 3.080979 0.000000 11 H 1.086989 2.656915 3.818257 2.448990 1.827525 12 H 2.468405 1.827525 3.080979 4.084344 2.225913 13 H 4.186075 4.294124 2.448990 3.818256 4.518902 14 H 3.526867 3.808731 3.080979 4.084344 3.423000 15 H 2.743542 4.518906 4.084344 3.080979 2.600434 16 H 3.414731 5.049622 3.818253 2.448990 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049624 3.808732 0.000000 14 H 4.518903 2.600435 1.827525 0.000000 15 H 3.808731 3.423006 3.042023 2.225913 0.000000 16 H 4.294124 4.518905 2.656913 3.042024 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103317 1.220141 0.176986 2 6 0 -1.428459 -0.000011 -0.411748 3 6 0 -1.103315 -1.220134 0.177045 4 6 0 1.103320 -1.220133 0.177027 5 6 0 1.428453 -0.000008 -0.411769 6 6 0 1.103318 1.220143 0.176972 7 1 0 -1.328461 2.147052 -0.344254 8 1 0 -1.614952 -0.000037 -1.486830 9 1 0 1.614930 -0.000033 -1.486854 10 1 0 1.112964 1.300246 1.260825 11 1 0 1.328453 2.147055 -0.344269 12 1 0 -1.112949 1.300247 1.260839 13 1 0 -1.328457 -2.147071 -0.344150 14 1 0 -1.112945 -1.300187 1.260902 15 1 0 1.112968 -1.300188 1.260884 16 1 0 1.328455 -2.147069 -0.344173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421878 3.5671196 2.2803274 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458594839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048437 APT charges: 1 1 C 0.081456 2 C -0.122097 3 C 0.081456 4 C 0.081456 5 C -0.122097 6 C 0.081456 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008568 14 H -0.013915 15 H -0.013915 16 H -0.008568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117946 3 C 0.058973 4 C 0.058973 5 C -0.117946 6 C 0.058973 Electronic spatial extent (au): = 605.5380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= -0.0001 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1349 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0025 ZZZX= 0.0011 ZZZY= 0.0027 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= 0.0009 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.251458594839D+02 E-N=-9.924391102254D+02 KE= 2.321693663143D+02 Exact polarizability: 72.802 0.000 80.965 0.000 -0.001 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 -0.001 81.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3617 -8.3930 -0.0008 -0.0008 0.0008 15.4629 Low frequencies --- 17.6132 135.6119 261.7007 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752478 1.2073860 0.5198251 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3617 135.5561 261.7007 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3042 384.8877 401.5918 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2893 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9640 437.1310 747.4732 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4260 783.1777 831.6874 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6891 1.6999 23.3338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9012 960.6722 981.9004 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4010 1013.0472 1020.1680 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4144 1040.7514 1080.0378 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2985 1284.8458 1286.6867 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2341 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9513 1305.2591 1447.7166 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1357 1542.4923 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.20 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2141 1639.2733 3134.9655 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1706 3147.7942 3151.7692 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2669 3162.8972 3226.1195 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5545 5.2528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2141 3237.4341 3241.2088 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2065 14.5817 48.4616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -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 -- 406.27306 505.93796 791.43950 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00002 Z -0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611752D-51 -51.213425 -117.923268 Total V=0 0.336888D+14 13.527485 31.148185 Vib (Bot) 0.144966D-63 -63.838735 -146.994119 Vib (Bot) 1 0.150178D+01 0.176607 0.406653 Vib (Bot) 2 0.741568D+00 -0.129849 -0.298988 Vib (Bot) 3 0.547493D+00 -0.261621 -0.602406 Vib (Bot) 4 0.468150D+00 -0.329615 -0.758966 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813493 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925410 Vib (V=0) 0.798316D+01 0.902175 2.077334 Vib (V=0) 1 0.208283D+01 0.318654 0.733727 Vib (V=0) 2 0.139438D+01 0.144382 0.332453 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004280 -0.000001047 0.000002192 2 6 0.000007301 -0.000000060 -0.000007509 3 6 0.000004244 0.000001096 0.000002144 4 6 -0.000004199 0.000001125 0.000002140 5 6 -0.000007321 -0.000000051 -0.000007500 6 6 -0.000004298 -0.000001049 0.000002215 7 1 -0.000000172 0.000006057 0.000002932 8 1 -0.000001542 -0.000000001 0.000008548 9 1 0.000001536 -0.000000005 0.000008543 10 1 -0.000001487 0.000000558 -0.000005649 11 1 0.000000199 0.000006056 0.000002909 12 1 0.000001474 0.000000574 -0.000005650 13 1 -0.000000172 -0.000006056 0.000002937 14 1 0.000001482 -0.000000566 -0.000005597 15 1 -0.000001475 -0.000000576 -0.000005604 16 1 0.000000148 -0.000006054 0.000002950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008548 RMS 0.000004042 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 --- -0.11715 0.00154 0.01008 0.01017 0.01233 Eigenvalues --- 0.01233 0.01585 0.01691 0.02779 0.02863 Eigenvalues --- 0.03291 0.03487 0.03534 0.04670 0.05033 Eigenvalues --- 0.06883 0.07027 0.07815 0.07985 0.08413 Eigenvalues --- 0.08816 0.12735 0.14289 0.15689 0.15956 Eigenvalues --- 0.16071 0.20238 0.20625 0.28380 0.30108 Eigenvalues --- 0.42201 0.48822 0.61709 0.63522 0.80033 Eigenvalues --- 0.91235 0.93053 0.93325 1.06659 1.11588 Eigenvalues --- 1.12772 1.25214 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: X4 X3 X6 X1 Y5 1 -0.48827 0.48827 0.48827 -0.48827 0.06698 Y2 X7 X13 X16 X11 1 0.06698 -0.06285 0.06285 -0.06285 0.06285 Angle between quadratic step and forces= 66.64 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.08497 0.00000 0.00000 0.00014 0.00014 2.08511 Y1 -2.30573 0.00000 0.00000 0.00001 0.00001 -2.30572 Z1 0.33446 0.00000 0.00000 0.00001 0.00000 0.33446 X2 2.69940 0.00001 0.00000 0.00009 0.00009 2.69948 Y2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z2 -0.77809 -0.00001 0.00000 -0.00002 -0.00003 -0.77812 X3 2.08496 0.00000 0.00000 0.00014 0.00014 2.08511 Y3 2.30572 0.00000 0.00000 -0.00001 -0.00001 2.30571 Z3 0.33457 0.00000 0.00000 0.00000 0.00000 0.33457 X4 -2.08497 0.00000 0.00000 -0.00014 -0.00014 -2.08512 Y4 2.30572 0.00000 0.00000 -0.00001 -0.00001 2.30570 Z4 0.33453 0.00000 0.00000 0.00001 0.00000 0.33454 X5 -2.69939 -0.00001 0.00000 -0.00009 -0.00009 -2.69947 Y5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z5 -0.77813 -0.00001 0.00000 -0.00002 -0.00003 -0.77816 X6 -2.08497 0.00000 0.00000 -0.00014 -0.00014 -2.08511 Y6 -2.30574 0.00000 0.00000 0.00001 0.00001 -2.30572 Z6 0.33443 0.00000 0.00000 0.00000 0.00000 0.33443 X7 2.51043 0.00000 0.00000 0.00013 0.00013 2.51056 Y7 -4.05734 0.00001 0.00000 0.00002 0.00002 -4.05732 Z7 -0.65055 0.00000 0.00000 0.00003 0.00003 -0.65052 X8 3.05182 0.00000 0.00000 0.00011 0.00011 3.05192 Y8 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 Z8 -2.80970 0.00001 0.00000 0.00001 0.00000 -2.80970 X9 -3.05177 0.00000 0.00000 -0.00011 -0.00011 -3.05188 Y9 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Z9 -2.80975 0.00001 0.00000 0.00001 0.00000 -2.80974 X10 -2.10320 0.00000 0.00000 -0.00008 -0.00008 -2.10328 Y10 -2.45711 0.00000 0.00000 0.00004 0.00004 -2.45706 Z10 2.38261 -0.00001 0.00000 -0.00001 -0.00001 2.38260 X11 -2.51041 0.00000 0.00000 -0.00013 -0.00013 -2.51054 Y11 -4.05735 0.00001 0.00000 0.00002 0.00002 -4.05733 Z11 -0.65057 0.00000 0.00000 0.00002 0.00002 -0.65056 X12 2.10317 0.00000 0.00000 0.00008 0.00008 2.10325 Y12 -2.45711 0.00000 0.00000 0.00005 0.00005 -2.45706 Z12 2.38264 -0.00001 0.00000 -0.00001 -0.00001 2.38263 X13 2.51042 0.00000 0.00000 0.00013 0.00013 2.51055 Y13 4.05738 -0.00001 0.00000 -0.00002 -0.00002 4.05736 Z13 -0.65035 0.00000 0.00000 0.00002 0.00002 -0.65033 X14 2.10316 0.00000 0.00000 0.00008 0.00008 2.10324 Y14 2.45700 0.00000 0.00000 -0.00005 -0.00005 2.45695 Z14 2.38276 -0.00001 0.00000 -0.00001 -0.00001 2.38275 X15 -2.10320 0.00000 0.00000 -0.00008 -0.00008 -2.10328 Y15 2.45700 0.00000 0.00000 -0.00005 -0.00005 2.45695 Z15 2.38272 -0.00001 0.00000 -0.00001 -0.00001 2.38271 X16 -2.51042 0.00000 0.00000 -0.00013 -0.00013 -2.51055 Y16 4.05737 -0.00001 0.00000 -0.00002 -0.00002 4.05735 Z16 -0.65039 0.00000 0.00000 0.00003 0.00003 -0.65037 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.678530D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H10|IR511|02-Dec -2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,1.10331741,-1.22014136,0.17698634|C,1.42845946,0.00001113,-0.41 174802|C,1.10331477,1.22013446,0.1770453|C,-1.10331978,1.2201329,0.177 02728|C,-1.42845335,0.0000082,-0.41176935|C,-1.10331764,-1.22014267,0. 17697173|H,1.32846135,-2.14705241,-0.3442539|H,1.6149517,0.0000373,-1. 48682982|H,-1.61492971,0.00003251,-1.48685388|H,-1.11296387,-1.3002459 6,1.26082468|H,-1.32845347,-2.14705524,-0.34426929|H,1.11294914,-1.300 24728,1.26083922|H,1.32845741,2.14707129,-0.34414964|H,1.11294538,1.30 018748,1.26090203|H,-1.11296782,1.3001877,1.26088372|H,-1.32845533,2.1 4706857,-0.3441728||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931 |RMSD=2.804e-009|RMSF=4.042e-006|ZeroPoint=0.1407512|Thermal=0.1470855 |Dipole=-0.0000003,-0.0000004,0.0241238|DipoleDeriv=0.0858324,-0.00906 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:18:01 2013.