Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5748. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Jmol\DFT optboat_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-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 1.10319 -1.22005 0.17709 C 1.42831 -0.00002 -0.412 C 1.10321 1.22005 0.177 C -1.10318 1.22006 0.17706 C -1.42833 -0.00001 -0.41194 C -1.1032 -1.22004 0.17713 H 1.32802 -2.1472 -0.34384 H 1.61403 -0.00006 -1.48721 H -1.61409 -0.00004 -1.48714 H -1.1129 -1.29968 1.26102 H -1.32806 -2.14718 -0.3438 H 1.11293 -1.29967 1.26098 H 1.32804 2.14716 -0.34401 H 1.11295 1.29976 1.26088 H -1.11288 1.29976 1.26094 H -1.32803 2.14717 -0.34393 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 1.103194 -1.220047 0.177095 2 6 0 1.428307 -0.000022 -0.411999 3 6 0 1.103206 1.220051 0.177001 4 6 0 -1.103185 1.220059 0.177059 5 6 0 -1.428326 -0.000006 -0.411935 6 6 0 -1.103200 -1.220039 0.177135 7 1 0 1.328023 -2.147197 -0.343842 8 1 0 1.614026 -0.000064 -1.487213 9 1 0 -1.614093 -0.000038 -1.487141 10 1 0 -1.112898 -1.299676 1.261017 11 1 0 -1.328056 -2.147182 -0.343803 12 1 0 1.112934 -1.299672 1.260977 13 1 0 1.328037 2.147158 -0.344010 14 1 0 1.112953 1.299762 1.260877 15 1 0 -1.112877 1.299761 1.260936 16 1 0 -1.328034 2.147174 -0.343932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440098 1.393266 0.000000 4 C 3.289716 2.871243 2.206391 0.000000 5 C 2.871246 2.856633 2.871243 1.393266 0.000000 6 C 2.206394 2.871245 3.289721 2.440099 1.393267 7 H 1.086982 2.150596 3.414700 4.185752 3.494642 8 H 2.125847 1.091135 2.125847 3.411999 3.226783 9 H 3.412001 3.226783 3.411993 2.125847 1.091135 10 H 2.468257 3.308445 3.526363 2.743014 2.141823 11 H 2.653656 3.494636 4.185753 3.414700 2.150595 12 H 1.086847 2.141822 2.743010 3.526345 3.308440 13 H 3.414700 2.150595 1.086982 2.653651 3.494634 14 H 2.743013 2.141822 1.086847 2.468255 3.308444 15 H 3.526346 3.308438 2.468257 1.086847 2.141822 16 H 4.185752 3.494639 2.653650 1.086982 2.150596 6 7 8 9 10 6 C 0.000000 7 H 2.653654 0.000000 8 H 3.411995 2.449342 0.000000 9 H 2.125848 3.817521 3.228119 0.000000 10 H 1.086847 3.041703 4.083855 3.081011 0.000000 11 H 1.086982 2.656079 3.817505 2.449340 1.827568 12 H 2.468259 1.827568 3.081010 4.083856 2.225832 13 H 4.185752 4.294355 2.449340 3.817503 4.518290 14 H 3.526362 3.808268 3.081010 4.083854 3.422207 15 H 2.743011 4.518276 4.083855 3.081010 2.599437 16 H 3.414701 5.049382 3.817517 2.449341 3.808270 11 12 13 14 15 11 H 0.000000 12 H 3.041714 0.000000 13 H 5.049375 3.808267 0.000000 14 H 4.518291 2.599435 1.827568 0.000000 15 H 3.808268 3.422176 3.041709 2.225830 0.000000 16 H 4.294355 4.518275 2.656071 3.041700 1.827568 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 1.103194 -1.220047 0.177095 2 6 0 1.428307 -0.000022 -0.411999 3 6 0 1.103206 1.220051 0.177001 4 6 0 -1.103185 1.220059 0.177059 5 6 0 -1.428326 -0.000006 -0.411935 6 6 0 -1.103200 -1.220039 0.177135 7 1 0 1.328023 -2.147197 -0.343842 8 1 0 1.614026 -0.000064 -1.487213 9 1 0 -1.614093 -0.000038 -1.487141 10 1 0 -1.112898 -1.299676 1.261017 11 1 0 -1.328056 -2.147182 -0.343803 12 1 0 1.112934 -1.299672 1.260977 13 1 0 1.328037 2.147158 -0.344010 14 1 0 1.112953 1.299762 1.260877 15 1 0 -1.112877 1.299761 1.260936 16 1 0 -1.328034 2.147174 -0.343932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424364 3.5677685 2.2808075 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 225.1563417145 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. 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) = -234.543078825 A.U. after 12 cycles NFock= 12 Conv=0.44D-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=19575888. 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 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.27D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78199 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21896 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53265 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89412 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17969 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092709 0.566536 -0.042806 -0.021214 -0.023334 0.107697 2 C 0.566536 4.723836 0.566535 -0.023334 -0.041587 -0.023333 3 C -0.042806 0.566535 5.092710 0.107698 -0.023334 -0.021214 4 C -0.021214 -0.023334 0.107698 5.092710 0.566535 -0.042806 5 C -0.023334 -0.041587 -0.023334 0.566535 4.723837 0.566535 6 C 0.107697 -0.023333 -0.021214 -0.042806 0.566535 5.092710 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054233 0.377117 -0.054233 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054233 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567510 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617626 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003861 0.000862 15 H 0.000862 -0.003861 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567510 Mulliken charges: 1 1 C -0.338341 2 C -0.020158 3 C -0.338342 4 C -0.338342 5 C -0.020158 6 C -0.338342 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145583 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145584 15 H 0.145583 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096889 3 C -0.048445 4 C -0.048445 5 C 0.096889 6 C -0.048445 APT charges: 1 1 C 0.081408 2 C -0.122215 3 C 0.081407 4 C 0.081408 5 C -0.122215 6 C 0.081407 7 H -0.008534 8 H 0.004252 9 H 0.004252 10 H -0.013892 11 H -0.008534 12 H -0.013893 13 H -0.008534 14 H -0.013892 15 H -0.013893 16 H -0.008534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058982 2 C -0.117962 3 C 0.058981 4 C 0.058982 5 C -0.117962 6 C 0.058981 Electronic spatial extent (au): = 605.4505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4903 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0001 ZZZ= 1.2119 XYY= 0.0000 XXY= -0.0001 XXZ= -2.5227 XZZ= 0.0001 YZZ= 0.0002 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0563 YYYY= -319.0629 ZZZZ= -94.8461 XXXY= 0.0002 XXXZ= 0.0044 YYYX= 0.0000 YYYZ= 0.0038 ZZZX= 0.0031 ZZZY= 0.0040 XXYY= -119.4645 XXZZ= -79.0096 YYZZ= -70.2701 XXYZ= 0.0014 YYXZ= 0.0011 ZZXY= 0.0001 N-N= 2.251563417145D+02 E-N=-9.924600693491D+02 KE= 2.321694290748D+02 Exact polarizability: 72.787 0.000 80.952 0.000 -0.001 55.246 Approx polarizability: 124.872 0.000 140.134 -0.001 -0.002 81.679 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 --- -532.1841 -11.2424 -0.0008 -0.0006 -0.0005 2.2001 Low frequencies --- 7.7220 133.8972 260.0224 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5944689 1.2032265 0.5232338 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 -- -532.1841 133.8972 260.0224 Red. masses -- 9.1924 2.2395 6.7953 Frc consts -- 1.5339 0.0237 0.2707 IR Inten -- 0.3284 0.0000 0.2926 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 0.04 -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 0.04 -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 0.04 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.04 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 -- 339.0072 382.9669 400.7540 Red. masses -- 4.4924 2.0921 2.0882 Frc consts -- 0.3042 0.1808 0.1976 IR Inten -- 0.0000 5.5572 0.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.08 -0.01 0.09 -0.04 -0.04 -0.05 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.11 3 6 0.21 0.16 0.05 0.08 0.01 0.09 -0.04 0.04 -0.05 4 6 0.21 -0.16 -0.05 0.08 -0.01 -0.09 0.04 0.04 -0.05 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.11 6 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 0.04 -0.04 -0.05 7 1 -0.24 0.15 -0.04 0.02 0.00 0.05 0.07 0.02 -0.10 8 1 0.00 0.17 0.00 -0.54 0.00 -0.06 0.52 0.00 0.17 9 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.52 0.00 0.17 10 1 -0.21 -0.16 0.05 0.26 -0.01 -0.09 0.18 -0.16 -0.06 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.05 -0.07 0.02 -0.10 12 1 -0.21 0.16 -0.05 0.26 0.01 0.09 -0.18 -0.16 -0.06 13 1 0.24 0.15 0.04 0.02 0.00 0.05 0.07 -0.02 -0.10 14 1 0.21 0.16 0.05 0.26 -0.01 0.09 -0.18 0.16 -0.06 15 1 0.21 -0.16 -0.05 0.26 0.01 -0.09 0.18 0.16 -0.06 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.05 -0.07 -0.02 -0.10 7 8 9 A A A Frequencies -- 403.3028 436.5644 746.9985 Red. masses -- 1.7300 1.8299 1.4155 Frc consts -- 0.1658 0.2055 0.4654 IR Inten -- 2.7567 0.0485 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.02 0.00 -0.12 0.10 0.00 -0.09 0.13 0.00 0.00 3 6 -0.01 -0.09 0.04 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.04 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.12 -0.10 0.00 -0.09 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.04 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.02 -0.04 0.28 0.01 -0.03 0.26 -0.38 0.02 -0.13 8 1 0.07 0.00 -0.11 0.26 0.00 -0.06 -0.23 0.00 -0.06 9 1 0.07 0.00 0.11 -0.26 0.00 -0.06 0.23 0.00 -0.06 10 1 -0.06 -0.37 -0.06 0.10 0.34 0.04 -0.21 -0.08 0.01 11 1 0.02 0.04 -0.28 -0.01 -0.03 0.26 0.38 0.02 -0.13 12 1 -0.06 0.37 0.06 -0.10 0.34 0.04 0.21 -0.08 0.01 13 1 0.02 0.04 0.28 0.01 0.03 0.26 -0.38 -0.02 -0.13 14 1 -0.06 -0.37 0.06 -0.10 -0.34 0.04 0.21 0.08 0.01 15 1 -0.06 0.37 -0.06 0.10 -0.34 0.04 -0.21 0.08 0.01 16 1 0.02 -0.04 -0.28 -0.01 0.03 0.26 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 767.7918 783.9287 833.6512 Red. masses -- 1.4568 1.1048 1.0999 Frc consts -- 0.5060 0.4000 0.4504 IR Inten -- 39.9722 2.2742 22.7128 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 0.00 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 0.00 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 0.30 -0.07 0.20 -0.37 -0.06 -0.01 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 0.28 0.19 -0.03 0.32 0.06 -0.02 11 1 -0.39 0.01 0.06 -0.30 -0.07 0.20 0.37 -0.06 -0.01 12 1 0.14 -0.03 0.02 -0.28 0.19 -0.03 -0.32 0.06 -0.02 13 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.20 0.37 -0.06 0.01 14 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 15 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 16 1 -0.39 -0.01 0.06 0.30 -0.07 -0.20 -0.37 -0.06 0.01 13 14 15 A A A Frequencies -- 864.2948 961.6132 981.5110 Red. masses -- 1.1931 1.0613 1.2479 Frc consts -- 0.5251 0.5782 0.7083 IR Inten -- 0.0000 0.0000 2.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 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 0.03 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.03 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 -0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.21 0.17 -0.16 0.35 0.01 0.08 8 1 0.00 -0.12 0.00 0.00 -0.22 0.00 -0.29 0.00 -0.06 9 1 0.00 0.12 0.00 0.00 0.22 0.00 0.29 0.00 -0.06 10 1 0.29 0.16 -0.05 -0.22 0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 0.17 0.21 -0.17 0.16 -0.35 0.01 0.08 12 1 0.29 -0.16 0.05 -0.22 -0.28 0.01 0.27 0.03 0.00 13 1 0.30 0.08 0.17 -0.21 0.17 0.16 0.35 -0.01 0.08 14 1 -0.29 -0.16 -0.05 0.22 -0.28 -0.01 0.27 -0.03 0.00 15 1 -0.29 0.16 0.05 0.22 0.28 0.01 -0.27 -0.03 0.00 16 1 0.30 -0.08 -0.17 -0.21 -0.17 -0.16 -0.35 -0.01 0.08 16 17 18 A A A Frequencies -- 991.1513 1013.1852 1020.9314 Red. masses -- 1.0817 1.3831 1.2404 Frc consts -- 0.6261 0.8366 0.7618 IR Inten -- 0.0904 0.2619 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 0.06 0.03 8 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 0.28 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 -0.06 -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 0.06 -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 -0.06 0.03 19 20 21 A A A Frequencies -- 1037.5929 1039.9147 1079.9791 Red. masses -- 1.4054 1.4103 1.3605 Frc consts -- 0.8914 0.8986 0.9349 IR Inten -- 0.1327 42.6192 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 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 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 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 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.12 0.24 -0.20 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.33 0.00 0.07 0.44 0.00 0.09 0.41 0.00 0.03 9 1 -0.33 0.00 0.07 0.44 0.00 -0.09 -0.41 0.00 0.03 10 1 -0.25 -0.08 0.00 0.20 0.07 -0.01 -0.32 0.03 0.03 11 1 -0.12 0.24 -0.20 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.25 -0.08 0.00 0.20 -0.07 0.01 0.32 0.03 0.03 13 1 0.12 -0.24 -0.20 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.25 0.08 0.00 0.20 0.07 0.01 0.32 -0.03 0.03 15 1 -0.25 0.08 0.00 0.20 -0.07 -0.01 -0.32 -0.03 0.03 16 1 -0.12 -0.24 -0.20 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1080.9753 1284.7941 1287.3447 Red. masses -- 1.3339 1.3791 2.1691 Frc consts -- 0.9183 1.3412 2.1180 IR Inten -- 7.0962 0.8797 0.2188 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 -0.05 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 -0.05 -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 -0.05 0.43 0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.05 -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 -- 1294.3153 1304.3696 1447.5821 Red. masses -- 2.0119 1.2588 1.3221 Frc consts -- 1.9859 1.2618 1.6324 IR Inten -- 0.5649 0.0000 4.0079 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 0.02 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 0.02 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 0.02 -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 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1459.3671 1543.2039 1557.0639 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4916 1.8804 1.8469 IR Inten -- 0.0000 0.3480 5.4735 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 0.15 -0.33 0.02 0.15 -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 -0.15 0.33 -0.02 0.15 -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 -0.20 -0.31 0.03 -0.15 -0.33 0.02 -0.15 -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 0.20 0.31 0.03 0.15 0.33 -0.02 -0.15 -0.33 31 32 33 A A A Frequencies -- 1574.8604 1638.6031 3133.6487 Red. masses -- 1.8746 3.4677 1.0846 Frc consts -- 2.7393 5.4857 6.2748 IR Inten -- 0.1990 0.0000 8.7256 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 0.02 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 -0.02 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 -0.02 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.02 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 -- 3136.9889 3147.4267 3151.5486 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2946 6.1764 6.2106 IR Inten -- 33.3174 0.0000 10.5793 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 -- 3156.5707 3162.3099 3225.7635 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1948 6.2430 6.8455 IR Inten -- 31.5314 5.2782 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 -0.02 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 0.02 -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 -0.02 -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 -- 3226.8989 3236.8954 3240.7003 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8445 6.8824 6.8952 IR Inten -- 1.1624 14.5313 48.3832 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 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 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 -- 406.25032 505.84594 791.27291 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00003 Z -0.00002 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17123 0.10946 Rotational constants (GHZ): 4.44244 3.56777 2.28081 1 imaginary frequencies ignored. Zero-point vibrational energy 369468.4 (Joules/Mol) 88.30506 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.65 374.11 487.76 551.00 576.59 (Kelvin) 580.26 628.12 1074.76 1104.68 1127.90 1199.44 1243.53 1383.55 1412.17 1426.04 1457.75 1468.89 1492.86 1496.20 1553.85 1555.28 1848.53 1852.20 1862.23 1876.69 2082.75 2099.70 2220.32 2240.26 2265.87 2357.58 4508.62 4513.42 4528.44 4534.37 4541.60 4549.85 4641.15 4642.78 4657.16 4662.64 Zero-point correction= 0.140723 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111299 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.530 77.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.508 18.568 11.549 Vibration 1 0.613 1.919 2.889 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.837 Q Log10(Q) Ln(Q) Total Bot 0.639978D-51 -51.193835 -117.878162 Total V=0 0.342096D+14 13.534148 31.163526 Vib (Bot) 0.151688D-63 -63.819048 -146.948789 Vib (Bot) 1 0.152104D+01 0.182142 0.419397 Vib (Bot) 2 0.746972D+00 -0.126695 -0.291727 Vib (Bot) 3 0.548075D+00 -0.261160 -0.601343 Vib (Bot) 4 0.471136D+00 -0.326853 -0.752608 Vib (Bot) 5 0.444507D+00 -0.352121 -0.810789 Vib (Bot) 6 0.440871D+00 -0.355689 -0.819003 Vib (Bot) 7 0.397061D+00 -0.401142 -0.923664 Vib (V=0) 0.810839D+01 0.908935 2.092899 Vib (V=0) 1 0.210112D+01 0.322450 0.742469 Vib (V=0) 2 0.139887D+01 0.145777 0.335665 Vib (V=0) 3 0.124188D+01 0.094080 0.216627 Vib (V=0) 4 0.118700D+01 0.074451 0.171429 Vib (V=0) 5 0.116902D+01 0.067822 0.156165 Vib (V=0) 6 0.116661D+01 0.066925 0.154101 Vib (V=0) 7 0.113848D+01 0.056326 0.129695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159416 11.879993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004397 -0.000000809 0.000002146 2 6 0.000008183 -0.000000728 -0.000007905 3 6 0.000003970 0.000001589 0.000002527 4 6 -0.000004198 0.000001144 0.000002294 5 6 -0.000007974 -0.000000515 -0.000007716 6 6 -0.000004421 -0.000000639 0.000002094 7 1 -0.000000164 0.000006319 0.000002990 8 1 -0.000001448 -0.000000015 0.000009042 9 1 0.000001456 0.000000015 0.000009090 10 1 -0.000001654 0.000000554 -0.000005932 11 1 0.000000118 0.000006325 0.000003075 12 1 0.000001709 0.000000495 -0.000005939 13 1 -0.000000008 -0.000006330 0.000003048 14 1 0.000001732 -0.000000553 -0.000005917 15 1 -0.000001762 -0.000000508 -0.000005901 16 1 0.000000062 -0.000006343 0.000003004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009090 RMS 0.000004257 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 --- -0.11811 0.00150 0.00995 0.01022 0.01224 Eigenvalues --- 0.01239 0.01571 0.01686 0.02776 0.02888 Eigenvalues --- 0.03305 0.03490 0.03537 0.04671 0.05020 Eigenvalues --- 0.06881 0.07019 0.07799 0.07953 0.08416 Eigenvalues --- 0.08815 0.12718 0.14292 0.15694 0.15954 Eigenvalues --- 0.16067 0.20199 0.20543 0.28359 0.30052 Eigenvalues --- 0.42174 0.48794 0.61675 0.63491 0.80025 Eigenvalues --- 0.91226 0.93041 0.93292 1.06556 1.11582 Eigenvalues --- 1.12773 1.25099 Eigenvalue 1 is -1.18D-01 should be greater than 0.000000 Eigenvector: X3 X4 X1 X6 Y5 1 0.48840 -0.48840 -0.48840 0.48840 0.06688 Y2 X11 X13 X16 X7 1 0.06688 0.06223 0.06223 -0.06223 -0.06223 Angle between quadratic step and forces= 66.85 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 2.08474 0.00000 0.00000 0.00016 0.00016 2.08489 Y1 -2.30555 0.00000 0.00000 0.00001 0.00001 -2.30554 Z1 0.33466 0.00000 0.00000 -0.00001 -0.00001 0.33465 X2 2.69911 0.00001 0.00000 0.00010 0.00010 2.69921 Y2 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Z2 -0.77857 -0.00001 0.00000 -0.00002 -0.00002 -0.77859 X3 2.08476 0.00000 0.00000 0.00015 0.00015 2.08491 Y3 2.30556 0.00000 0.00000 -0.00002 -0.00002 2.30555 Z3 0.33448 0.00000 0.00000 0.00001 0.00001 0.33449 X4 -2.08472 0.00000 0.00000 -0.00015 -0.00015 -2.08487 Y4 2.30558 0.00000 0.00000 -0.00001 -0.00001 2.30557 Z4 0.33459 0.00000 0.00000 0.00000 -0.00001 0.33459 X5 -2.69914 -0.00001 0.00000 -0.00010 -0.00010 -2.69924 Y5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z5 -0.77845 -0.00001 0.00000 -0.00002 -0.00003 -0.77847 X6 -2.08475 0.00000 0.00000 -0.00015 -0.00015 -2.08490 Y6 -2.30554 0.00000 0.00000 0.00002 0.00002 -2.30552 Z6 0.33474 0.00000 0.00000 0.00001 0.00001 0.33475 X7 2.50960 0.00000 0.00000 0.00014 0.00014 2.50974 Y7 -4.05761 0.00001 0.00000 0.00002 0.00002 -4.05759 Z7 -0.64977 0.00000 0.00000 0.00001 0.00000 -0.64976 X8 3.05007 0.00000 0.00000 0.00013 0.00013 3.05020 Y8 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 Z8 -2.81042 0.00001 0.00000 0.00001 0.00001 -2.81042 X9 -3.05019 0.00000 0.00000 -0.00013 -0.00013 -3.05032 Y9 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 Z9 -2.81029 0.00001 0.00000 0.00001 0.00001 -2.81028 X10 -2.10307 0.00000 0.00000 -0.00008 -0.00008 -2.10315 Y10 -2.45603 0.00000 0.00000 0.00006 0.00006 -2.45597 Z10 2.38298 -0.00001 0.00000 0.00000 -0.00001 2.38297 X11 -2.50966 0.00000 0.00000 -0.00014 -0.00014 -2.50981 Y11 -4.05759 0.00001 0.00000 0.00002 0.00002 -4.05757 Z11 -0.64969 0.00000 0.00000 0.00004 0.00004 -0.64965 X12 2.10314 0.00000 0.00000 0.00009 0.00009 2.10323 Y12 -2.45602 0.00000 0.00000 0.00003 0.00003 -2.45599 Z12 2.38290 -0.00001 0.00000 -0.00002 -0.00002 2.38288 X13 2.50963 0.00000 0.00000 0.00015 0.00015 2.50978 Y13 4.05754 -0.00001 0.00000 -0.00002 -0.00002 4.05752 Z13 -0.65009 0.00000 0.00000 0.00004 0.00004 -0.65005 X14 2.10318 0.00000 0.00000 0.00008 0.00008 2.10326 Y14 2.45620 0.00000 0.00000 -0.00006 -0.00006 2.45614 Z14 2.38271 -0.00001 0.00000 0.00000 0.00000 2.38271 X15 -2.10303 0.00000 0.00000 -0.00009 -0.00009 -2.10313 Y15 2.45619 0.00000 0.00000 -0.00003 -0.00003 2.45616 Z15 2.38282 -0.00001 0.00000 -0.00002 -0.00002 2.38280 X16 -2.50962 0.00000 0.00000 -0.00014 -0.00014 -2.50976 Y16 4.05757 -0.00001 0.00000 -0.00003 -0.00003 4.05754 Z16 -0.64994 0.00000 0.00000 0.00001 0.00000 -0.64993 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.048820D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H10|KFL13|17-Dec -2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,1.10319448,-1.22004704,0.17709496|C,1.4 2830714,-0.00002205,-0.41199916|C,1.10320596,1.22005071,0.17700115|C,- 1.10318462,1.22005939,0.17705912|C,-1.42832592,-0.00000591,-0.41193544 |C,-1.10319961,-1.22003923,0.17713485|H,1.32802289,-2.14719704,-0.3438 4162|H,1.61402595,-0.00006429,-1.48721282|H,-1.61409271,-0.00003816,-1 .48714089|H,-1.11289838,-1.2996763,1.26101684|H,-1.32805592,-2.1471818 3,-0.34380303|H,1.11293408,-1.29967244,1.26097749|H,1.32803705,2.14715 806,-0.34401031|H,1.11295334,1.29976249,1.26087722|H,-1.11287672,1.299 76077,1.26093646|H,-1.32803415,2.14717353,-0.34393226||Version=EM64W-G 09RevD.01|State=1-A|HF=-234.5430788|RMSD=4.445e-009|RMSF=4.257e-006|Ze roPoint=0.1407231|Thermal=0.1470667|Dipole=0.0000011,0.0000014,0.02406 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AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 23:30:31 2015.