Entering Link 1 = C:\G03W\l1.exe PID= 1732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\exercise\prototypederiv.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 4 D3 0 C 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 C 2 B10 1 A9 6 D8 0 C 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 D11 0 H 12 B14 11 A13 2 D12 0 H 12 B15 11 A14 2 D13 0 Variables: B1 1.38187 B2 1.10183 B3 1.09888 B4 1.10078 B5 1.39748 B6 1.38179 B7 1.10183 B8 1.09886 B9 1.10076 B10 2.11867 B11 1.38292 B12 1.10024 B13 1.09966 B14 1.09964 B15 1.10022 A1 119.65548 A2 120.00527 A3 121.24062 A4 121.17834 A5 121.17657 A6 118.38513 A7 120.00916 A8 121.24382 A9 99.38772 A10 109.94926 A11 90.16257 A12 90.91675 A13 120.01851 A14 119.99449 D1 0.62563 D2 -155.62563 D3 -169.07981 D4 -0.00498 D5 169.82899 D6 169.07456 D7 -34.64468 D8 -59.74322 D9 51.82844 D10 174.02059 D11 -70.71692 D12 -103.23563 D13 102.26729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3819 calculate D2E/DX2 analytically ! ! B2 1.1018 calculate D2E/DX2 analytically ! ! B3 1.0989 calculate D2E/DX2 analytically ! ! B4 1.1008 calculate D2E/DX2 analytically ! ! B5 1.3975 calculate D2E/DX2 analytically ! ! B6 1.3818 calculate D2E/DX2 analytically ! ! B7 1.1018 calculate D2E/DX2 analytically ! ! B8 1.0989 calculate D2E/DX2 analytically ! ! B9 1.1008 calculate D2E/DX2 analytically ! ! B10 2.1187 calculate D2E/DX2 analytically ! ! B11 1.3829 calculate D2E/DX2 analytically ! ! B12 1.1002 calculate D2E/DX2 analytically ! ! B13 1.0997 calculate D2E/DX2 analytically ! ! B14 1.0996 calculate D2E/DX2 analytically ! ! B15 1.1002 calculate D2E/DX2 analytically ! ! A1 119.6555 calculate D2E/DX2 analytically ! ! A2 120.0053 calculate D2E/DX2 analytically ! ! A3 121.2406 calculate D2E/DX2 analytically ! ! A4 121.1783 calculate D2E/DX2 analytically ! ! A5 121.1766 calculate D2E/DX2 analytically ! ! A6 118.3851 calculate D2E/DX2 analytically ! ! A7 120.0092 calculate D2E/DX2 analytically ! ! A8 121.2438 calculate D2E/DX2 analytically ! ! A9 99.3877 calculate D2E/DX2 analytically ! ! A10 109.9493 calculate D2E/DX2 analytically ! ! A11 90.1626 calculate D2E/DX2 analytically ! ! A12 90.9168 calculate D2E/DX2 analytically ! ! A13 120.0185 calculate D2E/DX2 analytically ! ! A14 119.9945 calculate D2E/DX2 analytically ! ! D1 0.6256 calculate D2E/DX2 analytically ! ! D2 -155.6256 calculate D2E/DX2 analytically ! ! D3 -169.0798 calculate D2E/DX2 analytically ! ! D4 -0.005 calculate D2E/DX2 analytically ! ! D5 169.829 calculate D2E/DX2 analytically ! ! D6 169.0746 calculate D2E/DX2 analytically ! ! D7 -34.6447 calculate D2E/DX2 analytically ! ! D8 -59.7432 calculate D2E/DX2 analytically ! ! D9 51.8284 calculate D2E/DX2 analytically ! ! D10 174.0206 calculate D2E/DX2 analytically ! ! D11 -70.7169 calculate D2E/DX2 analytically ! ! D12 -103.2356 calculate D2E/DX2 analytically ! ! D13 102.2673 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381870 3 1 0 0.957510 0.000000 -0.545168 4 1 0 0.951554 0.010391 1.931400 5 1 0 -0.857274 -0.388414 1.952770 6 6 0 -1.176377 0.213669 -0.723478 7 6 0 -2.380734 0.432315 -0.082337 8 1 0 -1.100717 0.373902 -1.810962 9 1 0 -3.254052 0.774240 -0.654967 10 1 0 -2.620494 -0.067980 0.868399 11 6 0 -0.713627 1.964704 1.727456 12 6 0 -1.877857 2.176523 1.011792 13 1 0 -0.761469 1.760707 2.807557 14 1 0 0.235704 2.391005 1.372089 15 1 0 -1.854675 2.770996 0.086983 16 1 0 -2.851684 2.140559 1.522521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 H 1.101832 2.151814 0.000000 4 H 2.153106 1.098884 2.476597 0.000000 5 H 2.167740 1.100778 3.111913 1.852393 0.000000 6 C 1.397476 2.421158 2.151957 3.408488 2.761636 7 C 2.421068 2.828196 3.397790 3.916286 2.671364 8 H 2.151968 3.397876 2.445063 4.283600 3.847866 9 H 3.408414 3.916249 4.283545 4.995986 3.727815 10 H 2.761472 2.671192 3.847714 3.727686 2.094632 11 C 2.711721 2.118669 3.437671 2.575609 2.368242 12 C 3.047511 2.898372 3.898805 3.680133 2.916494 13 H 3.400338 2.390085 4.158815 2.601097 2.314857 14 H 2.766783 2.402615 3.148616 2.548057 3.042526 15 H 3.335536 3.577006 3.998302 4.347152 3.802347 16 H 3.877134 3.568456 4.833972 4.378289 3.249383 6 7 8 9 10 6 C 0.000000 7 C 1.381790 0.000000 8 H 1.101826 2.151744 0.000000 9 H 2.153060 1.098864 2.476580 0.000000 10 H 2.167688 1.100763 3.111906 1.852397 0.000000 11 C 3.047514 2.898760 3.898832 3.680612 2.916492 12 C 2.712201 2.119497 3.438216 2.576509 2.368516 13 H 3.877330 3.569051 4.834153 4.378945 3.249677 14 H 3.335591 3.577369 3.998317 4.347560 3.802391 15 H 2.767103 2.403089 3.149080 2.548682 3.042511 16 H 3.400599 2.390703 4.159215 2.601958 2.314945 11 12 13 14 15 11 C 0.000000 12 C 1.382922 0.000000 13 H 1.100237 2.154994 0.000000 14 H 1.099658 2.154752 1.858009 0.000000 15 H 2.154820 1.099640 3.101178 2.483058 0.000000 16 H 2.155043 1.100216 2.482862 3.101180 1.858022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.254370 0.700722 -0.286355 2 6 0 0.381100 1.414594 0.511988 3 1 0 1.841705 1.225543 -1.056832 4 1 0 0.267523 2.498316 0.369889 5 1 0 0.087377 1.047355 1.507264 6 6 0 1.256771 -0.696751 -0.286405 7 6 0 0.386063 -1.413598 0.511932 8 1 0 1.845845 -1.219516 -1.056944 9 1 0 0.276061 -2.497663 0.369789 10 1 0 0.090835 -1.047275 1.507084 11 6 0 -1.457109 0.689254 -0.251968 12 6 0 -1.455211 -0.693666 -0.252055 13 1 0 -2.002412 1.238380 0.530098 14 1 0 -1.303992 1.239532 -1.191648 15 1 0 -1.300261 -1.243523 -1.191659 16 1 0 -1.998582 -1.244478 0.530141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774729 3.8573812 2.4537234 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0008816388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 9.175280 Diff= 0.484D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.484564 Diff=-0.569D+01 RMSDP= 0.635D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 3.087464 Diff=-0.397D+00 RMSDP= 0.294D-02. It= 4 PL= 0.985D-03 DiagD=F ESCF= 3.031115 Diff=-0.563D-01 RMSDP= 0.813D-03. It= 5 PL= 0.549D-03 DiagD=F ESCF= 3.041727 Diff= 0.106D-01 RMSDP= 0.604D-03. 3-point extrapolation. It= 6 PL= 0.334D-03 DiagD=F ESCF= 3.039916 Diff=-0.181D-02 RMSDP= 0.109D-02. It= 7 PL= 0.115D-02 DiagD=F ESCF= 3.037752 Diff=-0.216D-02 RMSDP= 0.785D-03. It= 8 PL= 0.454D-03 DiagD=F ESCF= 3.041592 Diff= 0.384D-02 RMSDP= 0.593D-03. It= 9 PL= 0.295D-03 DiagD=F ESCF= 3.039855 Diff=-0.174D-02 RMSDP= 0.122D-02. It= 10 PL= 0.688D-04 DiagD=F ESCF= 3.035144 Diff=-0.471D-02 RMSDP= 0.154D-03. 4-point extrapolation. It= 11 PL= 0.501D-04 DiagD=F ESCF= 3.037678 Diff= 0.253D-02 RMSDP= 0.116D-03. It= 12 PL= 0.573D-04 DiagD=F ESCF= 3.037749 Diff= 0.709D-04 RMSDP= 0.633D-03. It= 13 PL= 0.496D-04 DiagD=F ESCF= 3.036470 Diff=-0.128D-02 RMSDP= 0.863D-04. It= 14 PL= 0.266D-04 DiagD=F ESCF= 3.037574 Diff= 0.110D-02 RMSDP= 0.660D-04. 3-point extrapolation. It= 15 PL= 0.189D-04 DiagD=F ESCF= 3.037552 Diff=-0.215D-04 RMSDP= 0.152D-03. It= 16 PL= 0.692D-04 DiagD=F ESCF= 3.037540 Diff=-0.126D-04 RMSDP= 0.781D-04. It= 17 PL= 0.213D-04 DiagD=F ESCF= 3.037564 Diff= 0.244D-04 RMSDP= 0.593D-04. It= 18 PL= 0.156D-04 DiagD=F ESCF= 3.037547 Diff=-0.173D-04 RMSDP= 0.162D-03. It= 19 PL= 0.573D-05 DiagD=F ESCF= 3.037470 Diff=-0.764D-04 RMSDP= 0.554D-05. 4-point extrapolation. It= 20 PL= 0.377D-05 DiagD=F ESCF= 3.037524 Diff= 0.534D-04 RMSDP= 0.403D-05. It= 21 PL= 0.135D-05 DiagD=F ESCF= 3.037525 Diff= 0.157D-05 RMSDP= 0.462D-05. It= 22 PL= 0.139D-05 DiagD=F ESCF= 3.037524 Diff=-0.170D-05 RMSDP= 0.229D-05. It= 23 PL= 0.933D-06 DiagD=F ESCF= 3.037524 Diff=-0.155D-07 RMSDP= 0.173D-05. 3-point extrapolation. It= 24 PL= 0.639D-06 DiagD=F ESCF= 3.037524 Diff=-0.148D-07 RMSDP= 0.442D-05. It= 25 PL= 0.253D-05 DiagD=F ESCF= 3.037524 Diff=-0.676D-08 RMSDP= 0.200D-05. It= 26 PL= 0.756D-06 DiagD=F ESCF= 3.037524 Diff= 0.135D-07 RMSDP= 0.152D-05. It= 27 PL= 0.522D-06 DiagD=F ESCF= 3.037524 Diff=-0.113D-07 RMSDP= 0.403D-05. It= 28 PL= 0.130D-06 DiagD=F ESCF= 3.037524 Diff=-0.475D-07 RMSDP= 0.171D-06. 4-point extrapolation. It= 29 PL= 0.581D-07 DiagD=F ESCF= 3.037524 Diff= 0.325D-07 RMSDP= 0.125D-06. It= 30 PL= 0.352D-07 DiagD=F ESCF= 3.037524 Diff= 0.105D-08 RMSDP= 0.196D-06. It= 31 PL= 0.200D-07 DiagD=F ESCF= 3.037524 Diff=-0.125D-08 RMSDP= 0.507D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 45 J= 35 Difference= 6.2703720177D-05 Max difference between analytic and numerical forces: I= 32 Difference= 9.1984898126D-05 Energy= 0.111629125112 NIter= 32. Dipole moment= -0.215086 -0.000183 0.049519 ********************************************************************** 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) Virtual (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 -- -1.36485 -1.17080 -1.10545 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46893 -0.45569 -0.43857 -0.42471 Alpha occ. eigenvalues -- -0.32502 -0.32397 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10688 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19152 0.20520 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169067 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878541 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897641 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165020 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169185 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897629 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212061 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895424 0.000000 0.000000 0.000000 14 H 0.000000 0.892032 0.000000 0.000000 15 H 0.000000 0.000000 0.892008 0.000000 16 H 0.000000 0.000000 0.000000 0.895416 Mulliken atomic charges: 1 1 C -0.165111 2 C -0.169067 3 H 0.121459 4 H 0.102359 5 H 0.109903 6 C -0.165020 7 C -0.169185 8 H 0.121460 9 H 0.102371 10 H 0.109912 11 C -0.212061 12 C -0.212140 13 H 0.104576 14 H 0.107968 15 H 0.107992 16 H 0.104584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043652 2 C 0.043195 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.043560 7 C 0.043098 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000483 12 C 0.000437 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168964 2 C -0.032799 3 H 0.101574 4 H 0.067276 5 H 0.044891 6 C -0.168695 7 C -0.033011 8 H 0.101556 9 H 0.067265 10 H 0.044909 11 C -0.128924 12 C -0.128910 13 H 0.064519 14 H 0.052401 15 H 0.052436 16 H 0.064520 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067390 2 C 0.079367 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.067139 7 C 0.079163 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.012004 12 C -0.011954 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -956.0911 -8.7073 -5.4390 -0.7249 0.0359 0.0727 Low frequencies --- 2.2474 146.8403 246.7275 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3265769 1.4101825 1.2379306 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 -- -956.0911 146.8402 246.7274 Red. masses -- 6.2248 1.9521 4.8582 Frc consts -- 3.3525 0.0248 0.1742 IR Inten -- 5.5677 0.2703 0.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 3 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 4 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 5 1 -0.27 -0.08 -0.16 -0.10 -0.12 0.02 0.07 0.14 0.02 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 8 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.02 -0.23 0.03 13 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 14 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 15 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 16 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 4 5 6 A A A Frequencies -- 272.0917 389.6474 421.9853 Red. masses -- 2.8219 2.8249 2.0652 Frc consts -- 0.1231 0.2527 0.2167 IR Inten -- 0.4619 0.0439 2.4950 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 4 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.08 0.01 -0.07 5 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 6 6 0.17 0.00 0.09 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 8 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 15 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 505.7770 629.6069 685.3001 Red. masses -- 3.5540 2.0820 1.0992 Frc consts -- 0.5356 0.4863 0.3041 IR Inten -- 0.8491 0.5529 1.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 3 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 4 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 5 1 -0.02 0.18 0.02 -0.09 0.48 0.19 0.01 -0.03 0.01 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 8 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 9 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 11 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 13 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 14 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 15 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4429 816.9425 876.0458 Red. masses -- 1.1442 1.2532 1.0229 Frc consts -- 0.3587 0.4928 0.4625 IR Inten -- 20.3531 0.3706 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 4 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 5 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 8 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 12 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 15 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.2728 923.0818 938.2638 Red. masses -- 1.2168 1.1509 1.0719 Frc consts -- 0.6019 0.5778 0.5560 IR Inten -- 2.4422 29.0394 0.9449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 0.01 3 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 4 1 0.31 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 5 1 0.34 0.20 0.20 -0.24 -0.01 -0.09 0.06 0.00 0.02 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 7 6 0.03 -0.01 0.05 -0.02 0.01 -0.03 0.00 0.00 -0.01 8 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 10 1 0.34 -0.20 0.20 -0.24 0.01 -0.09 -0.05 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.03 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.02 -0.22 16 17 18 A A A Frequencies -- 984.0467 992.5809 1046.4916 Red. masses -- 1.4585 1.2838 1.0830 Frc consts -- 0.8321 0.7452 0.6988 IR Inten -- 4.6692 2.4500 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 3 1 0.48 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 4 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 0.27 0.06 0.16 5 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 6 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 7 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 8 1 -0.49 0.04 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 9 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 14 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 15 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.5351 1100.6000 1101.1683 Red. masses -- 1.5753 1.2154 1.3484 Frc consts -- 1.0998 0.8674 0.9633 IR Inten -- 0.1036 33.0153 2.1877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.01 0.02 -0.03 -0.02 -0.03 0.01 2 6 -0.04 0.09 -0.05 0.05 0.00 0.04 0.07 0.06 0.03 3 1 -0.01 -0.21 -0.02 0.01 0.08 0.02 0.00 -0.12 -0.03 4 1 -0.21 0.11 0.36 -0.17 -0.04 -0.13 -0.44 -0.01 -0.02 5 1 0.36 -0.22 -0.02 -0.27 -0.01 -0.07 -0.32 -0.19 -0.17 6 6 0.02 -0.06 -0.08 0.00 0.00 -0.02 0.02 -0.04 -0.02 7 6 0.04 0.09 0.05 0.07 -0.03 0.05 -0.04 0.05 -0.01 8 1 0.01 -0.21 0.02 0.01 -0.01 0.00 0.00 -0.15 0.04 9 1 0.21 0.11 -0.36 -0.35 0.04 -0.12 0.30 0.01 -0.04 10 1 -0.37 -0.22 0.02 -0.38 0.09 -0.14 0.15 -0.16 0.11 11 6 -0.04 -0.01 -0.01 0.02 0.00 0.02 0.09 0.02 0.03 12 6 0.04 -0.01 0.01 0.06 -0.01 0.03 -0.06 0.01 -0.02 13 1 0.12 0.04 0.06 -0.24 -0.07 -0.12 -0.35 -0.12 -0.17 14 1 0.19 0.01 0.04 -0.27 -0.09 -0.09 -0.39 -0.07 -0.10 15 1 -0.20 0.01 -0.04 -0.41 0.11 -0.12 0.20 -0.01 0.04 16 1 -0.12 0.04 -0.06 -0.37 0.11 -0.18 0.19 -0.07 0.09 22 23 24 A A A Frequencies -- 1170.4196 1208.2529 1267.8455 Red. masses -- 1.4781 1.1962 1.1693 Frc consts -- 1.1930 1.0289 1.1074 IR Inten -- 0.0802 0.2402 0.4075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 4 1 -0.02 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 5 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 8 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6089 1370.8362 1393.0975 Red. masses -- 1.1951 1.2503 1.1027 Frc consts -- 1.2902 1.3843 1.2609 IR Inten -- 0.0215 0.4072 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 2 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 3 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.12 0.03 4 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.21 0.02 0.40 5 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 6 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 8 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.12 -0.03 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.21 0.03 -0.40 10 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 13 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.18 -0.12 14 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.17 0.10 15 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.17 -0.10 16 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.18 0.12 28 29 30 A A A Frequencies -- 1395.5253 1484.1863 1540.7575 Red. masses -- 1.1156 1.8386 3.7987 Frc consts -- 1.2800 2.3863 5.3132 IR Inten -- 0.2713 0.9797 3.6551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 2 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 3 1 -0.02 0.07 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 4 1 -0.10 0.01 0.18 0.20 0.03 -0.43 -0.21 0.00 0.09 5 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 6 6 -0.01 -0.02 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 7 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 8 1 0.02 0.07 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 9 1 0.10 0.01 -0.18 0.20 -0.03 -0.43 -0.21 0.00 0.09 10 1 0.08 0.19 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 -0.03 -0.35 0.26 0.05 -0.04 0.10 0.08 -0.11 0.33 14 1 0.16 -0.37 -0.21 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 -0.16 -0.37 0.21 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.26 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7957 1720.5682 3144.2474 Red. masses -- 6.6542 8.8698 1.0979 Frc consts -- 11.1948 15.4707 6.3949 IR Inten -- 3.8760 0.0645 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 3 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 4 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 5 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 8 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 -0.05 0.04 0.06 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 10 1 -0.07 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.16 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 13 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.35 14 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.0527 3150.4816 3173.7805 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3899 6.3813 6.5788 IR Inten -- 3.0437 0.8300 7.6824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 3 1 0.14 0.13 -0.19 0.18 0.16 -0.24 -0.03 -0.03 0.04 4 1 0.04 -0.31 0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 5 1 -0.16 -0.18 0.54 -0.13 -0.15 0.44 0.00 0.00 -0.02 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.13 -0.12 -0.17 -0.19 0.17 0.25 -0.04 0.03 0.05 9 1 0.04 0.29 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 10 1 -0.15 0.17 0.51 0.14 -0.16 -0.47 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 12 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 0.06 13 1 0.02 -0.02 -0.03 -0.08 0.08 0.11 0.28 -0.30 -0.40 14 1 0.00 0.01 -0.02 -0.02 -0.07 0.12 0.05 0.22 -0.33 15 1 0.01 -0.02 -0.03 0.02 -0.07 -0.12 0.05 -0.22 -0.33 16 1 0.03 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.3886 3183.2176 3186.9940 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4425 6.4825 6.2881 IR Inten -- 12.2462 42.1911 18.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 0.04 0.04 -0.06 4 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 5 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 0.02 0.02 -0.06 6 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 7 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 8 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 9 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.02 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 14 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.09 0.28 -0.50 15 1 0.00 -0.01 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.28 40 41 42 A A A Frequencies -- 3195.9001 3198.0225 3198.5056 Red. masses -- 1.0514 1.0550 1.0509 Frc consts -- 6.3273 6.3571 6.3344 IR Inten -- 1.0274 4.6541 41.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 3 1 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.02 0.02 -0.03 4 1 -0.05 0.44 -0.06 -0.07 0.63 -0.09 0.04 -0.35 0.05 5 1 -0.07 -0.10 0.24 -0.09 -0.13 0.30 0.06 0.08 -0.20 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.01 0.01 0.04 -0.02 0.01 0.03 -0.02 8 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 9 1 0.04 0.42 0.06 -0.06 -0.58 -0.08 -0.05 -0.45 -0.07 10 1 0.07 -0.10 -0.23 -0.08 0.12 0.27 -0.07 0.11 0.25 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 6 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.03 0.00 13 1 0.15 -0.15 -0.23 -0.06 0.05 0.08 0.17 -0.17 -0.25 14 1 -0.06 -0.18 0.31 0.01 0.05 -0.08 -0.06 -0.18 0.31 15 1 0.06 -0.18 -0.32 0.00 -0.01 -0.02 0.06 -0.18 -0.33 16 1 -0.16 -0.16 0.23 -0.02 -0.02 0.03 -0.18 -0.17 0.26 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.27924 467.86695 735.51126 X 0.99964 -0.00068 -0.02691 Y 0.00068 1.00000 -0.00005 Z 0.02691 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21009 0.18512 0.11776 Rotational constants (GHZ): 4.37747 3.85738 2.45372 1 imaginary frequencies ignored. Zero-point vibrational energy 371804.9 (Joules/Mol) 88.86351 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.27 354.99 391.48 560.62 607.14 (Kelvin) 727.70 905.86 985.99 1049.50 1175.40 1260.43 1318.31 1328.11 1349.95 1415.82 1428.10 1505.67 1566.16 1583.52 1584.33 1683.97 1738.40 1824.14 1947.54 1972.33 2004.35 2007.85 2135.41 2216.80 2431.24 2475.51 4523.87 4530.78 4532.83 4566.36 4567.23 4579.93 4585.37 4598.18 4601.24 4601.93 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147792 Thermal correction to Enthalpy= 0.148736 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259421 Sum of electronic and thermal Enthalpies= 0.260365 Sum of electronic and thermal Free Energies= 0.223980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.741 23.888 76.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.997 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.583 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210136D-51 -51.677500 -118.991841 Total V=0 0.288292D+14 13.459833 30.992411 Vib (Bot) 0.533218D-64 -64.273095 -147.994271 Vib (Bot) 1 0.138213D+01 0.140549 0.323625 Vib (Bot) 2 0.792262D+00 -0.101131 -0.232864 Vib (Bot) 3 0.709521D+00 -0.149035 -0.343165 Vib (Bot) 4 0.460869D+00 -0.336423 -0.774641 Vib (Bot) 5 0.415471D+00 -0.381459 -0.878343 Vib (Bot) 6 0.323282D+00 -0.490419 -1.129231 Vib (V=0) 0.731540D+01 0.864238 1.989981 Vib (V=0) 1 0.196979D+01 0.294420 0.677927 Vib (V=0) 2 0.143685D+01 0.157410 0.362450 Vib (V=0) 3 0.136800D+01 0.136085 0.313348 Vib (V=0) 4 0.118000D+01 0.071882 0.165515 Vib (V=0) 5 0.115009D+01 0.060732 0.139840 Vib (V=0) 6 0.109541D+01 0.039576 0.091127 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134834D+06 5.129798 11.811796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020262 0.000049614 -0.000071098 2 6 0.000008669 0.000004985 0.000079905 3 1 0.000007960 -0.000014344 0.000018022 4 1 0.000011407 -0.000007917 -0.000016344 5 1 -0.000001005 -0.000016848 -0.000011960 6 6 0.000125696 0.000030967 -0.000004953 7 6 -0.000118196 0.000054899 0.000068017 8 1 -0.000018339 -0.000011428 -0.000007312 9 1 0.000002380 0.000001584 -0.000016513 10 1 0.000001845 -0.000016120 -0.000004090 11 6 0.000068477 0.000014769 0.000045960 12 6 -0.000065522 -0.000024168 -0.000063984 13 1 -0.000017220 0.000009349 0.000001124 14 1 -0.000014117 -0.000033321 -0.000025857 15 1 0.000019913 -0.000043597 -0.000004442 16 1 0.000008312 0.000001577 0.000013525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125696 RMS 0.000039868 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000018( 1) 3 H 1 -0.000002( 2) 2 -0.000041( 16) 4 H 2 0.000002( 3) 1 -0.000041( 17) 3 -0.000001( 30) 0 5 H 2 0.000001( 4) 1 -0.000030( 18) 3 0.000027( 31) 0 6 C 1 -0.000003( 5) 2 -0.000078( 19) 4 -0.000014( 32) 0 7 C 6 0.000128( 6) 1 0.000059( 20) 2 0.000016( 33) 0 8 H 6 0.000004( 7) 1 0.000037( 21) 2 0.000026( 34) 0 9 H 7 0.000007( 8) 6 -0.000031( 22) 1 0.000001( 35) 0 10 H 7 0.000003( 9) 6 -0.000019( 23) 1 -0.000024( 36) 0 11 C 2 -0.000075( 10) 1 -0.000347( 24) 6 0.000180( 37) 0 12 C 11 0.000050( 11) 2 -0.000233( 25) 1 0.000021( 38) 0 13 H 11 0.000000( 12) 2 0.000030( 26) 1 -0.000027( 39) 0 14 H 11 -0.000017( 13) 2 -0.000063( 27) 1 0.000058( 40) 0 15 H 12 -0.000019( 14) 11 -0.000027( 28) 2 0.000076( 41) 0 16 H 12 -0.000001( 15) 11 -0.000032( 29) 2 0.000008( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000346603 RMS 0.000079889 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. Eigenvalues --- -0.48897 0.00801 0.02240 0.02659 0.03589 Eigenvalues --- 0.04664 0.05987 0.07852 0.10194 0.11366 Eigenvalues --- 0.11650 0.12466 0.12893 0.13956 0.15126 Eigenvalues --- 0.16152 0.20074 0.23131 0.26605 0.27399 Eigenvalues --- 0.28077 0.29059 0.30733 0.33053 0.34575 Eigenvalues --- 0.34804 0.34941 0.35006 0.36653 0.37399 Eigenvalues --- 0.37815 0.37871 0.38236 0.39358 0.42324 Eigenvalues --- 0.48702 0.56701 0.66570 0.67312 0.87429 Eigenvalues --- 1.16562 1.96696 Eigenvalue 1 out of range, new value = 0.488969 Eigenvector: 1 B1 -0.17958 B2 0.00623 B3 0.00221 B4 -0.00543 B5 0.22344 B6 -0.25430 B7 0.00772 B8 -0.01546 B9 -0.02680 B10 0.44470 B11 -0.29741 B12 -0.00106 B13 -0.00085 B14 -0.02311 B15 -0.02747 A1 -0.00706 A2 0.01443 A3 0.02707 A4 0.20559 A5 0.14196 A6 -0.06156 A7 0.05341 A8 0.07507 A9 0.26829 A10 -0.00901 A11 -0.14270 A12 -0.14121 A13 0.09435 A14 0.09998 D1 0.07906 D2 -0.14786 D3 -0.08009 D4 -0.06885 D5 -0.05011 D6 -0.12600 D7 0.29019 D8 -0.28932 D9 -0.00060 D10 -0.00684 D11 0.00805 D12 0.23992 D13 -0.27270 Angle between quadratic step and forces= 58.41 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.61136 0.00002 0.00000 0.00019 0.00019 2.61154 B2 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08215 B3 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 B4 2.08017 0.00000 0.00000 -0.00004 -0.00004 2.08013 B5 2.64085 0.00000 0.00000 -0.00025 -0.00025 2.64059 B6 2.61120 0.00013 0.00000 0.00041 0.00041 2.61162 B7 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 B8 2.07655 0.00001 0.00000 0.00003 0.00003 2.07659 B9 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 B10 4.00370 -0.00008 0.00000 0.00062 0.00062 4.00432 B11 2.61334 0.00005 0.00000 0.00032 0.00032 2.61366 B12 2.07915 0.00000 0.00000 -0.00006 -0.00006 2.07909 B13 2.07805 -0.00002 0.00000 -0.00007 -0.00007 2.07799 B14 2.07802 -0.00002 0.00000 -0.00001 -0.00001 2.07801 B15 2.07911 0.00000 0.00000 0.00001 0.00001 2.07911 A1 2.08838 -0.00004 0.00000 -0.00019 -0.00019 2.08819 A2 2.09449 -0.00004 0.00000 -0.00013 -0.00013 2.09436 A3 2.11605 -0.00003 0.00000 0.00003 0.00003 2.11608 A4 2.11496 -0.00008 0.00000 -0.00010 -0.00010 2.11486 A5 2.11493 0.00006 0.00000 -0.00001 -0.00001 2.11492 A6 2.06621 0.00004 0.00000 0.00020 0.00020 2.06641 A7 2.09455 -0.00003 0.00000 -0.00023 -0.00023 2.09432 A8 2.11610 -0.00002 0.00000 -0.00007 -0.00007 2.11603 A9 1.73464 -0.00035 0.00000 -0.00099 -0.00099 1.73366 A10 1.91898 -0.00023 0.00000 -0.00013 -0.00013 1.91885 A11 1.57363 0.00003 0.00000 0.00040 0.00040 1.57403 A12 1.58680 -0.00006 0.00000 -0.00079 -0.00079 1.58601 A13 2.09472 -0.00003 0.00000 -0.00027 -0.00027 2.09445 A14 2.09430 -0.00003 0.00000 -0.00017 -0.00017 2.09413 D1 0.01092 0.00000 0.00000 0.00021 0.00021 0.01113 D2 -2.71618 0.00003 0.00000 -0.00007 -0.00007 -2.71625 D3 -2.95100 -0.00001 0.00000 -0.00008 -0.00008 -2.95108 D4 -0.00009 0.00002 0.00000 0.00015 0.00015 0.00007 D5 2.96408 0.00003 0.00000 0.00052 0.00052 2.96460 D6 2.95091 0.00000 0.00000 0.00038 0.00038 2.95128 D7 -0.60466 -0.00002 0.00000 -0.00004 -0.00004 -0.60471 D8 -1.04272 0.00018 0.00000 0.00001 0.00001 -1.04271 D9 0.90458 0.00002 0.00000 0.00011 0.00011 0.90468 D10 3.03723 -0.00003 0.00000 0.00023 0.00023 3.03746 D11 -1.23424 0.00006 0.00000 0.00059 0.00059 -1.23366 D12 -1.80180 0.00008 0.00000 0.00069 0.00069 -1.80111 D13 1.78490 0.00001 0.00000 0.00100 0.00100 1.78590 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-4.255685D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3819 -DE/DX = 0.0 ! ! B2 1.1018 -DE/DX = 0.0 ! ! B3 1.0989 -DE/DX = 0.0 ! ! B4 1.1008 -DE/DX = 0.0 ! ! B5 1.3975 -DE/DX = 0.0 ! ! B6 1.3818 -DE/DX = 0.0001 ! ! B7 1.1018 -DE/DX = 0.0 ! ! B8 1.0989 -DE/DX = 0.0 ! ! B9 1.1008 -DE/DX = 0.0 ! ! B10 2.1187 -DE/DX = -0.0001 ! ! B11 1.3829 -DE/DX = 0.0 ! ! B12 1.1002 -DE/DX = 0.0 ! ! B13 1.0997 -DE/DX = 0.0 ! ! B14 1.0996 -DE/DX = 0.0 ! ! B15 1.1002 -DE/DX = 0.0 ! ! A1 119.6555 -DE/DX = 0.0 ! ! A2 120.0053 -DE/DX = 0.0 ! ! A3 121.2406 -DE/DX = 0.0 ! ! A4 121.1783 -DE/DX = -0.0001 ! ! A5 121.1766 -DE/DX = 0.0001 ! ! A6 118.3851 -DE/DX = 0.0 ! ! A7 120.0092 -DE/DX = 0.0 ! ! A8 121.2438 -DE/DX = 0.0 ! ! A9 99.3877 -DE/DX = -0.0003 ! ! A10 109.9493 -DE/DX = -0.0002 ! ! A11 90.1626 -DE/DX = 0.0 ! ! A12 90.9168 -DE/DX = -0.0001 ! ! A13 120.0185 -DE/DX = 0.0 ! ! A14 119.9945 -DE/DX = 0.0 ! ! D1 0.6256 -DE/DX = 0.0 ! ! D2 -155.6256 -DE/DX = 0.0 ! ! D3 -169.0798 -DE/DX = 0.0 ! ! D4 -0.005 -DE/DX = 0.0 ! ! D5 169.829 -DE/DX = 0.0 ! ! D6 169.0746 -DE/DX = 0.0 ! ! D7 -34.6447 -DE/DX = 0.0 ! ! D8 -59.7432 -DE/DX = 0.0002 ! ! D9 51.8284 -DE/DX = 0.0 ! ! D10 174.0206 -DE/DX = 0.0 ! ! D11 -70.7169 -DE/DX = 0.0001 ! ! D12 -103.2356 -DE/DX = 0.0001 ! ! D13 102.2673 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|23-Mar-2011|1||# freq ram1 geo m=connectivity||Title Card Required||0,1|C|C,1,B1|H,1,B2,2,A1|H,2,B3,1 ,A2,3,D1,0|H,2,B4,1,A3,3,D2,0|C,1,B5,2,A4,4,D3,0|C,6,B6,1,A5,2,D4,0|H, 6,B7,1,A6,2,D5,0|H,7,B8,6,A7,1,D6,0|H,7,B9,6,A8,1,D7,0|C,2,B10,1,A9,6, D8,0|C,11,B11,2,A10,1,D9,0|H,11,B12,2,A11,1,D10,0|H,11,B13,2,A12,1,D11 ,0|H,12,B14,11,A13,2,D12,0|H,12,B15,11,A14,2,D13,0||B1=1.38187018|B2=1 .10183164|B3=1.0988837|B4=1.10077788|B5=1.39747552|B6=1.38179|B7=1.101 82624|B8=1.09886441|B9=1.10076267|B10=2.11866862|B11=1.38292213|B12=1. 10023747|B13=1.09965785|B14=1.0996395|B15=1.10021627|A1=119.6554817|A2 =120.0052731|A3=121.24062474|A4=121.17833549|A5=121.1765684|A6=118.385 12951|A7=120.00915654|A8=121.24381726|A9=99.3877208|A10=109.94925931|A 11=90.16256681|A12=90.91675304|A13=120.01851275|A14=119.99449475|D1=0. 62562672|D2=-155.62563432|D3=-169.07981327|D4=-0.00497601|D5=169.82898 983|D6=169.0745554|D7=-34.64467963|D8=-59.74322299|D9=51.82844029|D10= 174.02058558|D11=-70.71691713|D12=-103.23563435|D13=102.26729338||Vers ion=IA32W-G03RevE.01|State=1-A|HF=0.1116291|RMSD=0.000e+000|RMSF=3.987 e-005|ZeroPoint=0.141613|Thermal=0.1477915|Dipole=-0.0782558,0.1247018 ,0.1644373|DipoleDeriv=-0.1327504,-0.0366195,0.0108006,0.1172237,-0.27 07632,0.0742932,-0.0148539,-0.0891702,-0.1033779,-0.0800344,-0.0010005 ,-0.0048014,-0.0189389,0.0203946,0.0199332,0.0570832,0.0031414,-0.0387 585,0.1107075,-0.018824,-0.0475724,-0.0122818,0.1331727,0.0124127,-0.0 4299,0.0247896,0.0608406,0.0811816,-0.0390597,0.0477114,0.0208835,0.06 64079,0.0199782,0.0387155,-0.0011307,0.0542373,-0.0022394,0.0269657,-0 .0584886,-0.0021623,0.0827511,-0.0067393,-0.0001464,-0.0110387,0.05416 23,-0.126293,0.0640702,-0.0336661,-0.1536901,-0.2396828,-0.0834337,-0. 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.00003097,0.00000495,0.00011820,-0.00005490,-0.00006802,0.00001834,0.0 0001143,0.00000731,-0.00000238,-0.00000158,0.00001651,-0.00000185,0.00 001612,0.00000409,-0.00006848,-0.00001477,-0.00004596,0.00006552,0.000 02417,0.00006398,0.00001722,-0.00000935,-0.00000112,0.00001412,0.00003 332,0.00002586,-0.00001991,0.00004360,0.00000444,-0.00000831,-0.000001 58,-0.00001352|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 00:48:23 2011.