Entering Link 1 = C:\G03W\l1.exe PID= 3408. 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 27-Feb-2009 ****************************************** %chk=G:/Modelling/Physical/Hexadiene/Ci/hf_freq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; -------------- 1,5-HD HF Freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 1 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 4 D10 0 C 9 B13 1 A12 4 D11 0 H 14 B14 9 A13 1 D12 0 H 14 B15 9 A14 1 D13 0 Variables: B1 1.08478 B2 1.08556 B3 1.55272 B4 1.08556 B5 1.08478 B6 1.50908 B7 1.07694 B8 1.50908 B9 1.07694 B10 1.31627 B11 1.07466 B12 1.07336 B13 1.31627 B14 1.07466 B15 1.07336 A1 107.69905 A2 109.41084 A3 108.35317 A4 109.41084 A5 111.36235 A6 115.5127 A7 111.36235 A8 115.5127 A9 124.80189 A10 121.81908 A11 121.86192 A12 124.80189 A13 121.81908 A14 121.86192 D1 -117.57347 D2 -62.83776 D3 -180. D4 58.22902 D5 -64.27513 D6 -180. D7 64.27513 D8 114.66017 D9 1.15798 D10 -179.06723 D11 -114.66017 D12 -1.15798 D13 179.06723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0848 calculate D2E/DX2 analytically ! ! B2 1.0856 calculate D2E/DX2 analytically ! ! B3 1.5527 calculate D2E/DX2 analytically ! ! B4 1.0856 calculate D2E/DX2 analytically ! ! B5 1.0848 calculate D2E/DX2 analytically ! ! B6 1.5091 calculate D2E/DX2 analytically ! ! B7 1.0769 calculate D2E/DX2 analytically ! ! B8 1.5091 calculate D2E/DX2 analytically ! ! B9 1.0769 calculate D2E/DX2 analytically ! ! B10 1.3163 calculate D2E/DX2 analytically ! ! B11 1.0747 calculate D2E/DX2 analytically ! ! B12 1.0734 calculate D2E/DX2 analytically ! ! B13 1.3163 calculate D2E/DX2 analytically ! ! B14 1.0747 calculate D2E/DX2 analytically ! ! B15 1.0734 calculate D2E/DX2 analytically ! ! A1 107.6991 calculate D2E/DX2 analytically ! ! A2 109.4108 calculate D2E/DX2 analytically ! ! A3 108.3532 calculate D2E/DX2 analytically ! ! A4 109.4108 calculate D2E/DX2 analytically ! ! A5 111.3623 calculate D2E/DX2 analytically ! ! A6 115.5127 calculate D2E/DX2 analytically ! ! A7 111.3623 calculate D2E/DX2 analytically ! ! A8 115.5127 calculate D2E/DX2 analytically ! ! A9 124.8019 calculate D2E/DX2 analytically ! ! A10 121.8191 calculate D2E/DX2 analytically ! ! A11 121.8619 calculate D2E/DX2 analytically ! ! A12 124.8019 calculate D2E/DX2 analytically ! ! A13 121.8191 calculate D2E/DX2 analytically ! ! A14 121.8619 calculate D2E/DX2 analytically ! ! D1 -117.5735 calculate D2E/DX2 analytically ! ! D2 -62.8378 calculate D2E/DX2 analytically ! ! D3 -180.0 calculate D2E/DX2 analytically ! ! D4 58.229 calculate D2E/DX2 analytically ! ! D5 -64.2751 calculate D2E/DX2 analytically ! ! D6 -180.0 calculate D2E/DX2 analytically ! ! D7 64.2751 calculate D2E/DX2 analytically ! ! D8 114.6602 calculate D2E/DX2 analytically ! ! D9 1.158 calculate D2E/DX2 analytically ! ! D10 -179.0672 calculate D2E/DX2 analytically ! ! D11 -114.6602 calculate D2E/DX2 analytically ! ! D12 -1.158 calculate D2E/DX2 analytically ! ! D13 179.0672 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 1 0 0.000000 0.000000 1.084778 3 1 0 1.034176 0.000000 -0.330029 4 6 0 -0.677879 1.298126 -0.516030 5 1 0 -1.712055 1.298126 -0.186001 6 1 0 -0.677879 1.298126 -1.600809 7 6 0 0.027405 2.528755 -0.000800 8 1 0 -0.004105 2.668755 1.066536 9 6 0 -0.705284 -1.230628 -0.515230 10 1 0 -0.673774 -1.370629 -1.582566 11 6 0 0.671572 3.395763 -0.753067 12 1 0 0.724256 3.290033 -1.821215 13 1 0 1.170091 4.249049 -0.334150 14 6 0 -1.349451 -2.097637 0.237036 15 1 0 -1.402135 -1.991907 1.305185 16 1 0 -1.847969 -2.950923 -0.181881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084778 0.000000 3 H 1.085560 1.752484 0.000000 4 C 1.552720 2.169617 2.156585 0.000000 5 H 2.156585 2.496226 3.040997 1.085560 0.000000 6 H 2.169617 3.058926 2.496226 1.084778 1.752484 7 C 2.528903 2.752059 2.741638 1.509084 2.138801 8 H 2.873981 2.668820 3.186012 2.199343 2.522809 9 C 1.509084 2.138200 2.138801 2.528903 2.741638 10 H 2.199343 3.073650 2.522809 2.873981 3.186012 11 C 3.542503 3.919170 3.441170 2.505451 3.225418 12 H 3.829581 4.449007 3.625466 2.763545 3.546439 13 H 4.419863 4.629999 4.251224 3.486548 4.127549 14 C 2.505451 2.634344 3.225418 3.542503 3.441170 15 H 2.763545 2.445865 3.546439 3.829581 3.625466 16 H 3.486548 3.705046 4.127549 4.419863 4.251224 6 7 8 9 10 6 H 0.000000 7 C 2.138200 0.000000 8 H 3.073650 1.076940 0.000000 9 C 2.752059 3.864510 4.266008 0.000000 10 H 2.668820 4.266008 4.876763 1.076940 0.000000 11 C 2.634344 1.316268 2.072688 4.832784 5.021605 12 H 2.445865 2.092620 3.042302 4.917882 4.871674 13 H 3.705046 2.091952 2.416192 5.794539 6.044763 14 C 3.919170 4.832784 5.021605 1.316268 2.072688 15 H 4.449007 4.917882 4.871674 2.092620 3.042302 16 H 4.629999 5.794539 6.044763 2.091952 2.416192 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 H 1.073363 1.824786 0.000000 14 C 5.936522 6.128919 6.852355 0.000000 15 H 6.128919 6.495753 6.946459 1.074661 0.000000 16 H 6.852355 6.946459 7.808423 1.073363 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338939 -0.649063 0.258015 2 1 0 0.338939 -0.649063 1.342794 3 1 0 1.373116 -0.649063 -0.072014 4 6 0 -0.338939 0.649063 -0.258015 5 1 0 -1.373116 0.649063 0.072014 6 1 0 -0.338939 0.649063 -1.342794 7 6 0 0.366345 1.879692 0.257215 8 1 0 0.334835 2.019692 1.324551 9 6 0 -0.366345 -1.879692 -0.257215 10 1 0 -0.334835 -2.019692 -1.324551 11 6 0 1.010511 2.746700 -0.495051 12 1 0 1.063195 2.640970 -1.563200 13 1 0 1.509030 3.599986 -0.076134 14 6 0 -1.010511 -2.746700 0.495051 15 1 0 -1.063195 -2.640970 1.563200 16 1 0 -1.509030 -3.599986 0.076134 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037660 1.3636358 1.3463994 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814086964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692535063 A.U. after 11 cycles Convg = 0.4224D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 9.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 57.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462744 0.391638 0.382626 0.234614 -0.049120 -0.043505 2 H 0.391638 0.499308 -0.022600 -0.043505 -0.001048 0.002814 3 H 0.382626 -0.022600 0.501040 -0.049120 0.003368 -0.001048 4 C 0.234614 -0.043505 -0.049120 5.462744 0.382626 0.391638 5 H -0.049120 -0.001048 0.003368 0.382626 0.501040 -0.022600 6 H -0.043505 0.002814 -0.001048 0.391638 -0.022600 0.499308 7 C -0.082108 -0.000105 0.000961 0.273915 -0.045512 -0.049610 8 H -0.000137 0.001403 0.000209 -0.040130 -0.000551 0.002210 9 C 0.273915 -0.049610 -0.045512 -0.082108 0.000961 -0.000105 10 H -0.040130 0.002210 -0.000551 -0.000137 0.000209 0.001403 11 C 0.000761 0.000182 0.000918 -0.080069 0.000952 0.001781 12 H 0.000056 0.000003 0.000061 -0.001949 0.000058 0.002262 13 H -0.000070 0.000000 -0.000010 0.002627 -0.000059 0.000055 14 C -0.080069 0.001781 0.000952 0.000761 0.000918 0.000182 15 H -0.001949 0.002262 0.000058 0.000056 0.000061 0.000003 16 H 0.002627 0.000055 -0.000059 -0.000070 -0.000010 0.000000 7 8 9 10 11 12 1 C -0.082108 -0.000137 0.273915 -0.040130 0.000761 0.000056 2 H -0.000105 0.001403 -0.049610 0.002210 0.000182 0.000003 3 H 0.000961 0.000209 -0.045512 -0.000551 0.000918 0.000061 4 C 0.273915 -0.040130 -0.082108 -0.000137 -0.080069 -0.001949 5 H -0.045512 -0.000551 0.000961 0.000209 0.000952 0.000058 6 H -0.049610 0.002210 -0.000105 0.001403 0.001781 0.002262 7 C 5.268737 0.398230 0.004452 -0.000032 0.544546 -0.054793 8 H 0.398230 0.459303 -0.000032 0.000000 -0.040987 0.002309 9 C 0.004452 -0.000032 5.268737 0.398230 -0.000055 -0.000001 10 H -0.000032 0.000000 0.398230 0.459303 0.000002 0.000000 11 C 0.544546 -0.040987 -0.000055 0.000002 5.195589 0.399789 12 H -0.054793 0.002309 -0.000001 0.000000 0.399789 0.469510 13 H -0.051139 -0.002113 0.000001 0.000000 0.396000 -0.021660 14 C -0.000055 0.000002 0.544546 -0.040987 0.000000 0.000000 15 H -0.000001 0.000000 -0.054793 0.002309 0.000000 0.000000 16 H 0.000001 0.000000 -0.051139 -0.002113 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.080069 -0.001949 0.002627 2 H 0.000000 0.001781 0.002262 0.000055 3 H -0.000010 0.000952 0.000058 -0.000059 4 C 0.002627 0.000761 0.000056 -0.000070 5 H -0.000059 0.000918 0.000061 -0.000010 6 H 0.000055 0.000182 0.000003 0.000000 7 C -0.051139 -0.000055 -0.000001 0.000001 8 H -0.002113 0.000002 0.000000 0.000000 9 C 0.000001 0.544546 -0.054793 -0.051139 10 H 0.000000 -0.040987 0.002309 -0.002113 11 C 0.396000 0.000000 0.000000 0.000000 12 H -0.021660 0.000000 0.000000 0.000000 13 H 0.466138 0.000000 0.000000 0.000000 14 C 0.000000 5.195589 0.399789 0.396000 15 H 0.000000 0.399789 0.469510 -0.021660 16 H 0.000000 0.396000 -0.021660 0.466138 Mulliken atomic charges: 1 1 C -0.451894 2 H 0.215213 3 H 0.228707 4 C -0.451894 5 H 0.228707 6 H 0.215213 7 C -0.207486 8 H 0.220284 9 C -0.207486 10 H 0.220284 11 C -0.419409 12 H 0.204356 13 H 0.210230 14 C -0.419409 15 H 0.204356 16 H 0.210230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007974 2 H 0.000000 3 H 0.000000 4 C -0.007974 5 H 0.000000 6 H 0.000000 7 C 0.012798 8 H 0.000000 9 C 0.012798 10 H 0.000000 11 C -0.004824 12 H 0.000000 13 H 0.000000 14 C -0.004824 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081373 2 H -0.020761 3 H -0.018804 4 C 0.081373 5 H -0.018804 6 H -0.020761 7 C 0.024099 8 H 0.011293 9 C 0.024099 10 H 0.011293 11 C -0.143461 12 H 0.036967 13 H 0.029294 14 C -0.143461 15 H 0.036967 16 H 0.029294 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041808 2 H 0.000000 3 H 0.000000 4 C 0.041808 5 H 0.000000 6 H 0.000000 7 C 0.035392 8 H 0.000000 9 C 0.035392 10 H 0.000000 11 C -0.077200 12 H 0.000000 13 H 0.000000 14 C -0.077200 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.3976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8885 YY= -40.0017 ZZ= -36.2955 XY= 2.1772 XZ= -0.6662 YZ= 0.5494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8266 YY= -0.9398 ZZ= 2.7664 XY= 2.1772 XZ= -0.6662 YZ= 0.5494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.9771 YYYY= -979.9996 ZZZZ= -101.4041 XXXY= -143.6863 XXXZ= 13.9035 YYYX= -83.9591 YYYZ= 52.9100 ZZZX= 11.7269 ZZZY= 41.2680 XXYY= -184.5145 XXZZ= -47.3741 YYZZ= -172.6667 XXYZ= 14.6237 YYXZ= 1.5580 ZZXY= -40.9477 N-N= 2.130814086964D+02 E-N=-9.643365777871D+02 KE= 2.312814588683D+02 Symmetry AG KE= 1.171595205788D+02 Symmetry AU KE= 1.141219382895D+02 Exact polarizability: 43.851 23.621 72.843 -8.677 -10.650 56.665 Approx polarizability: 37.875 16.284 51.505 -8.225 -8.136 52.191 Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0010 0.0010 4.4143 5.0488 9.5248 Low frequencies --- 72.2802 86.2202 116.5060 Diagonal vibrational polarizability: 3.6271674 2.5167186 0.7143532 Diagonal vibrational hyperpolarizability: -0.0000185 -0.0000016 0.0000047 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 AU AU AG Frequencies -- 72.2802 86.2202 116.5033 Red. masses -- 2.6580 2.7299 2.4548 Frc consts -- 0.0082 0.0120 0.0196 IR Inten -- 0.0095 0.0632 0.0000 Raman Activ -- 0.0000 0.0000 12.3548 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.04 -0.07 0.04 0.18 -0.11 -0.02 0.09 2 1 0.07 -0.08 0.04 -0.19 -0.04 0.18 -0.29 0.03 0.09 3 1 0.11 -0.07 0.07 -0.04 0.10 0.29 -0.06 -0.15 0.26 4 6 0.10 -0.07 0.04 -0.07 0.04 0.18 0.11 0.02 -0.09 5 1 0.11 -0.07 0.07 -0.04 0.10 0.29 0.06 0.15 -0.26 6 1 0.07 -0.08 0.04 -0.19 -0.04 0.18 0.29 -0.03 -0.09 7 6 0.09 -0.05 0.01 0.05 0.04 -0.01 0.13 -0.01 -0.03 8 1 0.30 -0.15 0.03 0.18 0.15 -0.02 0.26 -0.15 -0.01 9 6 0.09 -0.05 0.01 0.05 0.04 -0.01 -0.13 0.01 0.03 10 1 0.30 -0.15 0.03 0.18 0.15 -0.02 -0.26 0.15 0.01 11 6 -0.18 0.11 -0.05 0.02 -0.08 -0.17 -0.05 0.15 0.00 12 1 -0.40 0.22 -0.07 -0.11 -0.19 -0.17 -0.19 0.30 -0.02 13 1 -0.20 0.13 -0.07 0.13 -0.06 -0.32 -0.08 0.14 0.05 14 6 -0.18 0.11 -0.05 0.02 -0.08 -0.17 0.05 -0.15 0.00 15 1 -0.40 0.22 -0.07 -0.11 -0.19 -0.17 0.19 -0.30 0.02 16 1 -0.20 0.13 -0.07 0.13 -0.06 -0.32 0.08 -0.14 -0.05 4 5 6 AU AG AG Frequencies -- 249.0484 376.4537 444.6885 Red. masses -- 1.7809 2.5309 1.9623 Frc consts -- 0.0651 0.2113 0.2286 IR Inten -- 0.4346 0.0000 0.0000 Raman Activ -- 0.0000 11.2684 6.8866 Depolar (P) -- 0.0000 0.4790 0.5545 Depolar (U) -- 0.0000 0.6477 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 0.05 -0.01 -0.07 -0.07 -0.09 -0.04 -0.03 2 1 0.18 -0.09 0.05 0.15 -0.10 -0.07 -0.29 -0.16 -0.03 3 1 0.10 -0.14 -0.03 -0.06 -0.10 -0.21 -0.02 -0.07 0.19 4 6 0.12 -0.06 0.05 0.01 0.07 0.07 0.09 0.04 0.03 5 1 0.10 -0.14 -0.03 0.06 0.10 0.21 0.02 0.07 -0.19 6 1 0.18 -0.09 0.05 -0.15 0.10 0.07 0.29 0.16 0.03 7 6 -0.08 0.07 0.01 0.01 0.18 -0.02 0.02 0.04 0.14 8 1 -0.34 0.29 -0.03 -0.18 0.36 -0.05 -0.06 0.18 0.12 9 6 -0.08 0.07 0.01 -0.01 -0.18 0.02 -0.02 -0.04 -0.14 10 1 -0.34 0.29 -0.03 0.18 -0.36 0.05 0.06 -0.18 -0.12 11 6 -0.03 -0.01 -0.04 0.07 0.15 -0.02 -0.05 -0.07 -0.04 12 1 0.21 -0.24 -0.01 0.30 0.03 0.01 -0.09 -0.37 -0.02 13 1 -0.23 0.15 -0.12 -0.10 0.25 -0.02 -0.10 0.09 -0.31 14 6 -0.03 -0.01 -0.04 -0.07 -0.15 0.02 0.05 0.07 0.04 15 1 0.21 -0.24 -0.01 -0.30 -0.03 -0.01 0.09 0.37 0.02 16 1 -0.23 0.15 -0.12 0.10 -0.25 0.02 0.10 -0.09 0.31 7 8 9 AU AG AU Frequencies -- 505.5400 682.2268 744.7316 Red. masses -- 1.9490 1.5744 1.4536 Frc consts -- 0.2935 0.4317 0.4750 IR Inten -- 2.7367 0.0000 32.9261 Raman Activ -- 0.0000 23.8603 0.0000 Depolar (P) -- 0.3732 0.5538 0.4412 Depolar (U) -- 0.5436 0.7128 0.6122 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.07 0.05 -0.04 0.02 -0.03 0.04 -0.04 2 1 0.28 0.21 -0.07 -0.12 -0.06 0.02 -0.18 0.13 -0.03 3 1 -0.03 0.04 -0.29 0.09 0.08 0.17 0.01 0.18 0.12 4 6 0.04 0.09 -0.07 -0.05 0.04 -0.02 -0.03 0.04 -0.04 5 1 -0.03 0.04 -0.29 -0.09 -0.08 -0.17 0.01 0.18 0.12 6 1 0.28 0.21 -0.07 0.12 0.06 -0.02 -0.18 0.13 -0.03 7 6 0.00 0.01 0.13 -0.07 0.12 0.03 0.10 -0.07 0.03 8 1 0.08 -0.03 0.13 0.21 -0.03 0.06 -0.17 0.06 0.00 9 6 0.00 0.01 0.13 0.07 -0.12 -0.03 0.10 -0.07 0.03 10 1 0.08 -0.03 0.13 -0.21 0.03 -0.06 -0.17 0.06 0.00 11 6 -0.05 -0.09 -0.02 0.03 0.02 -0.01 -0.02 -0.01 0.01 12 1 -0.27 -0.26 -0.01 -0.28 0.13 -0.04 0.21 -0.22 0.04 13 1 0.10 -0.07 -0.25 0.47 -0.22 -0.04 -0.42 0.27 -0.08 14 6 -0.05 -0.09 -0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.01 15 1 -0.27 -0.26 -0.01 0.28 -0.13 0.04 0.21 -0.22 0.04 16 1 0.10 -0.07 -0.25 -0.47 0.22 0.04 -0.42 0.27 -0.08 10 11 12 AU AU AG Frequencies -- 854.4370 975.0731 1027.7133 Red. masses -- 1.2450 2.9038 1.7828 Frc consts -- 0.5355 1.6266 1.1094 IR Inten -- 5.0338 0.3710 0.0000 Raman Activ -- 0.0000 0.0000 9.6008 Depolar (P) -- 0.5976 0.5348 0.2243 Depolar (U) -- 0.7481 0.6969 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 0.10 0.18 0.08 0.09 0.05 0.11 2 1 -0.42 0.16 -0.05 0.16 0.10 0.08 0.21 0.18 0.11 3 1 0.21 -0.18 0.41 0.09 0.24 0.03 0.04 0.07 -0.04 4 6 0.07 0.02 -0.05 0.10 0.18 0.08 -0.09 -0.05 -0.11 5 1 0.21 -0.18 0.41 0.09 0.24 0.03 -0.04 -0.07 0.04 6 1 -0.42 0.16 -0.05 0.16 0.10 0.08 -0.21 -0.18 -0.11 7 6 -0.04 0.02 0.01 -0.06 -0.10 -0.10 0.06 0.02 0.05 8 1 -0.02 -0.08 0.02 -0.02 -0.05 -0.11 -0.08 -0.16 0.07 9 6 -0.04 0.02 0.01 -0.06 -0.10 -0.10 -0.06 -0.02 -0.05 10 1 -0.02 -0.08 0.02 -0.02 -0.05 -0.11 0.08 0.16 -0.07 11 6 -0.01 -0.02 0.01 -0.06 -0.10 -0.01 0.04 0.05 0.04 12 1 -0.10 -0.06 0.01 0.12 0.22 -0.03 -0.15 -0.31 0.06 13 1 0.11 -0.07 -0.04 -0.17 -0.23 0.38 0.00 0.27 -0.37 14 6 -0.01 -0.02 0.01 -0.06 -0.10 -0.01 -0.04 -0.05 -0.04 15 1 -0.10 -0.06 0.01 0.12 0.22 -0.03 0.15 0.31 -0.06 16 1 0.11 -0.07 -0.04 -0.17 -0.23 0.38 0.00 -0.27 0.37 13 14 15 AG AG AU Frequencies -- 1050.4537 1095.1431 1112.0980 Red. masses -- 2.8253 1.6694 1.2409 Frc consts -- 1.8368 1.1796 0.9042 IR Inten -- 0.0000 0.0000 153.0056 Raman Activ -- 14.2693 9.5191 0.0000 Depolar (P) -- 0.5888 0.2235 0.7472 Depolar (U) -- 0.7412 0.3654 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.25 -0.11 0.15 -0.06 0.00 0.00 0.00 0.00 2 1 -0.26 0.23 -0.11 -0.18 -0.17 0.00 0.00 -0.02 0.00 3 1 0.07 0.43 0.15 0.22 0.08 0.26 0.01 -0.01 0.01 4 6 0.01 -0.25 0.11 -0.15 0.06 0.00 0.00 0.00 0.00 5 1 -0.07 -0.43 -0.15 -0.22 -0.08 -0.26 0.01 -0.01 0.01 6 1 0.26 -0.23 0.11 0.18 0.17 0.00 0.00 -0.02 0.00 7 6 0.03 0.04 0.04 0.03 -0.02 0.01 -0.01 0.01 0.00 8 1 0.17 0.17 0.03 0.12 0.13 0.00 -0.19 0.11 -0.02 9 6 -0.03 -0.04 -0.04 -0.03 0.02 -0.01 -0.01 0.01 0.00 10 1 -0.17 -0.17 -0.03 -0.12 -0.13 0.00 -0.19 0.11 -0.02 11 6 0.04 0.04 -0.02 0.04 -0.04 -0.02 0.09 -0.05 0.01 12 1 0.06 0.11 -0.03 0.00 0.21 -0.05 -0.49 0.30 -0.05 13 1 0.00 0.05 0.00 -0.41 0.18 0.08 -0.27 0.18 -0.04 14 6 -0.04 -0.04 0.02 -0.04 0.04 0.02 0.09 -0.05 0.01 15 1 -0.06 -0.11 0.03 0.00 -0.21 0.05 -0.49 0.30 -0.05 16 1 0.00 -0.05 0.00 0.41 -0.18 -0.08 -0.27 0.18 -0.04 16 17 18 AG AU AG Frequencies -- 1113.6908 1160.1331 1174.9726 Red. masses -- 1.2597 1.1753 1.3871 Frc consts -- 0.9206 0.9320 1.1283 IR Inten -- 0.0000 1.9500 0.0000 Raman Activ -- 4.6403 0.0000 18.2383 Depolar (P) -- 0.5583 0.5281 0.6274 Depolar (U) -- 0.7166 0.6912 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.01 -0.01 -0.01 0.05 0.00 0.00 2 1 0.04 0.06 -0.01 -0.01 0.17 -0.01 -0.06 0.00 0.00 3 1 -0.08 -0.03 -0.09 -0.02 -0.20 -0.03 0.07 0.01 0.06 4 6 0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.05 0.00 0.00 5 1 0.08 0.03 0.09 -0.02 -0.20 -0.03 -0.07 -0.01 -0.06 6 1 -0.04 -0.06 0.01 -0.01 0.17 -0.01 0.06 0.00 0.00 7 6 -0.02 0.01 -0.01 -0.04 0.04 0.02 0.09 -0.05 0.02 8 1 -0.26 0.10 -0.03 0.48 -0.07 0.05 -0.46 0.34 -0.05 9 6 0.02 -0.01 0.01 -0.04 0.04 0.02 -0.09 0.05 -0.02 10 1 0.26 -0.10 0.03 0.48 -0.07 0.05 0.46 -0.34 0.05 11 6 0.07 -0.05 0.02 0.03 -0.04 -0.02 -0.05 0.03 -0.01 12 1 -0.52 0.28 -0.05 0.19 0.09 -0.03 -0.06 0.07 -0.01 13 1 -0.15 0.11 -0.05 -0.34 0.11 0.11 0.30 -0.20 0.05 14 6 -0.07 0.05 -0.02 0.03 -0.04 -0.02 0.05 -0.03 0.01 15 1 0.52 -0.28 0.05 0.19 0.09 -0.03 0.06 -0.07 0.01 16 1 0.15 -0.11 0.05 -0.34 0.11 0.11 -0.30 0.20 -0.05 19 20 21 AU AG AU Frequencies -- 1177.2084 1305.3910 1377.3477 Red. masses -- 1.2543 1.9283 1.3241 Frc consts -- 1.0242 1.9360 1.4800 IR Inten -- 9.6360 0.0000 1.7951 Raman Activ -- 0.0000 4.8634 0.0000 Depolar (P) -- 0.4422 0.7369 0.4387 Depolar (U) -- 0.6132 0.8485 0.6098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.02 0.03 0.13 0.02 -0.04 -0.05 2 1 -0.02 0.25 -0.02 0.30 0.09 0.13 -0.13 -0.38 -0.06 3 1 -0.01 -0.17 -0.01 -0.11 0.04 -0.17 0.06 0.49 0.07 4 6 -0.02 -0.03 -0.02 0.02 -0.03 -0.13 0.02 -0.04 -0.05 5 1 -0.01 -0.17 -0.01 0.11 -0.04 0.17 0.06 0.49 0.07 6 1 -0.02 0.25 -0.02 -0.30 -0.09 -0.13 -0.13 -0.38 -0.06 7 6 0.06 -0.01 0.05 0.03 0.06 0.10 0.00 0.06 0.06 8 1 -0.13 0.44 -0.01 0.16 0.28 0.08 0.09 0.06 0.06 9 6 0.06 -0.01 0.05 -0.03 -0.06 -0.10 0.00 0.06 0.06 10 1 -0.13 0.44 -0.01 -0.16 -0.28 -0.08 0.09 0.06 0.06 11 6 -0.04 -0.01 -0.05 -0.03 -0.06 -0.05 -0.02 -0.04 -0.02 12 1 0.08 0.27 -0.06 0.14 0.23 -0.06 0.04 0.09 -0.02 13 1 0.08 -0.21 0.23 -0.12 -0.16 0.27 -0.06 -0.10 0.16 14 6 -0.04 -0.01 -0.05 0.03 0.06 0.05 -0.02 -0.04 -0.02 15 1 0.08 0.27 -0.06 -0.14 -0.23 0.06 0.04 0.09 -0.02 16 1 0.08 -0.21 0.23 0.12 0.16 -0.27 -0.06 -0.10 0.16 22 23 24 AU AG AU Frequencies -- 1429.8023 1443.4596 1469.4635 Red. masses -- 1.2820 1.1101 1.2540 Frc consts -- 1.5442 1.3627 1.5954 IR Inten -- 0.3879 0.0000 1.1913 Raman Activ -- 0.0000 75.3091 0.0000 Depolar (P) -- 0.3787 0.5863 0.7475 Depolar (U) -- 0.5494 0.7392 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.02 0.03 0.01 -0.02 0.00 0.02 -0.02 2 1 0.00 0.50 0.02 -0.05 0.40 -0.02 -0.02 -0.17 -0.02 3 1 0.01 0.44 -0.02 0.06 -0.46 0.06 0.00 -0.09 -0.01 4 6 0.02 -0.09 0.02 -0.03 -0.01 0.02 0.00 0.02 -0.02 5 1 0.01 0.44 -0.02 -0.06 0.46 -0.06 0.00 -0.09 -0.01 6 1 0.00 0.50 0.02 0.05 -0.40 0.02 -0.02 -0.17 -0.02 7 6 -0.04 -0.01 -0.04 0.00 0.02 -0.02 0.01 -0.01 -0.06 8 1 0.11 0.11 -0.05 0.17 0.22 -0.04 0.31 0.48 -0.12 9 6 -0.04 -0.01 -0.04 0.00 -0.02 0.02 0.01 -0.01 -0.06 10 1 0.11 0.11 -0.05 -0.17 -0.22 0.04 0.31 0.48 -0.12 11 6 0.01 0.01 0.03 -0.02 -0.02 0.04 -0.02 -0.01 0.08 12 1 -0.07 -0.05 0.02 -0.09 -0.12 0.05 -0.17 -0.25 0.10 13 1 0.06 0.03 -0.08 -0.03 -0.03 0.06 -0.02 -0.01 0.03 14 6 0.01 0.01 0.03 0.02 0.02 -0.04 -0.02 -0.01 0.08 15 1 -0.07 -0.05 0.02 0.09 0.12 -0.05 -0.17 -0.25 0.10 16 1 0.06 0.03 -0.08 0.03 0.03 -0.06 -0.02 -0.01 0.03 25 26 27 AG AG AG Frequencies -- 1471.0992 1497.7488 1613.6903 Red. masses -- 1.2663 1.3062 1.1763 Frc consts -- 1.6147 1.7264 1.8047 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2219 9.8503 42.4021 Depolar (P) -- 0.2639 0.5649 0.4632 Depolar (U) -- 0.4176 0.7219 0.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.01 0.11 0.02 0.00 -0.02 0.01 2 1 -0.05 0.20 -0.03 0.08 -0.53 0.02 -0.11 0.10 0.00 3 1 0.05 -0.26 0.04 0.03 -0.43 0.06 -0.05 -0.05 -0.14 4 6 -0.02 -0.01 0.03 -0.01 -0.11 -0.02 0.00 0.02 -0.01 5 1 -0.05 0.26 -0.04 -0.03 0.43 -0.06 0.05 0.05 0.14 6 1 0.05 -0.20 0.03 -0.08 0.53 -0.02 0.11 -0.10 0.00 7 6 0.00 0.03 0.07 -0.02 0.00 0.00 -0.05 -0.06 0.03 8 1 -0.28 -0.44 0.12 0.01 0.03 0.00 0.11 0.16 0.01 9 6 0.00 -0.03 -0.07 0.02 0.00 0.00 0.05 0.06 -0.03 10 1 0.28 0.44 -0.12 -0.01 -0.03 0.00 -0.11 -0.16 -0.01 11 6 0.01 0.00 -0.07 0.01 0.00 0.00 -0.01 -0.01 0.02 12 1 0.15 0.22 -0.09 0.00 0.05 -0.01 0.23 0.35 -0.02 13 1 -0.02 -0.03 0.03 0.04 0.02 -0.06 0.14 0.14 -0.43 14 6 -0.01 0.00 0.07 -0.01 0.00 0.00 0.01 0.01 -0.02 15 1 -0.15 -0.22 0.09 0.00 -0.05 0.01 -0.23 -0.35 0.02 16 1 0.02 0.03 -0.03 -0.04 -0.02 0.06 -0.14 -0.14 0.43 28 29 30 AU AG AU Frequencies -- 1617.1201 1647.1346 1656.2968 Red. masses -- 1.1810 1.0887 1.0988 Frc consts -- 1.8197 1.7402 1.7760 IR Inten -- 2.7041 0.0000 12.6721 Raman Activ -- 0.0000 22.4303 0.0000 Depolar (P) -- 0.6099 0.7450 0.6485 Depolar (U) -- 0.7577 0.8539 0.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.04 -0.02 -0.03 -0.05 -0.01 -0.04 2 1 -0.06 0.11 0.01 0.48 0.07 -0.02 0.49 0.03 -0.02 3 1 -0.04 -0.03 -0.10 0.13 0.03 0.47 0.13 0.02 0.48 4 6 0.00 -0.02 0.02 0.04 0.02 0.03 -0.05 -0.01 -0.04 5 1 -0.04 -0.03 -0.10 -0.13 -0.03 -0.47 0.13 0.02 0.48 6 1 -0.06 0.11 0.01 -0.48 -0.07 0.02 0.49 0.03 -0.02 7 6 0.04 0.06 -0.02 0.00 -0.02 0.01 0.00 0.01 0.00 8 1 -0.12 -0.18 0.00 0.01 0.04 0.00 0.00 -0.02 0.00 9 6 0.04 0.06 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 10 1 -0.12 -0.18 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 11 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.23 -0.36 0.01 0.05 0.09 0.00 -0.03 -0.06 0.00 13 1 -0.14 -0.15 0.44 0.04 0.03 -0.10 -0.03 -0.02 0.07 14 6 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.23 -0.36 0.01 -0.05 -0.09 0.00 -0.03 -0.06 0.00 16 1 -0.14 -0.15 0.44 -0.04 -0.03 0.10 -0.03 -0.02 0.07 31 32 33 AG AU AG Frequencies -- 1855.0651 1857.5765 3198.7726 Red. masses -- 3.9947 4.0420 1.0574 Frc consts -- 8.0993 8.2175 6.3744 IR Inten -- 0.0000 16.8510 0.0000 Raman Activ -- 55.8044 0.0000 141.8018 Depolar (P) -- 0.1641 0.3471 0.1438 Depolar (U) -- 0.2820 0.5153 0.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.04 0.00 -0.02 2 1 0.04 0.09 0.01 0.04 0.12 0.01 -0.02 0.00 0.42 3 1 -0.03 -0.11 -0.03 -0.03 -0.08 -0.03 0.53 0.00 -0.19 4 6 0.02 0.02 -0.01 -0.02 -0.03 0.01 0.04 0.00 0.02 5 1 0.03 0.11 0.03 -0.03 -0.08 -0.03 -0.53 0.00 0.19 6 1 -0.04 -0.09 -0.01 0.04 0.12 0.01 0.02 0.00 -0.42 7 6 -0.14 -0.20 0.12 0.14 0.20 -0.12 0.00 0.00 0.00 8 1 0.13 0.23 0.11 -0.14 -0.24 -0.11 0.00 0.00 -0.01 9 6 0.14 0.20 -0.12 0.14 0.20 -0.12 0.00 0.00 0.00 10 1 -0.13 -0.23 -0.11 -0.14 -0.24 -0.11 0.00 0.00 0.01 11 6 0.12 0.17 -0.14 -0.12 -0.17 0.14 0.00 0.00 0.00 12 1 -0.18 -0.30 -0.14 0.17 0.30 0.14 0.00 0.00 0.01 13 1 0.00 0.05 0.34 0.00 -0.05 -0.33 0.00 0.00 0.00 14 6 -0.12 -0.17 0.14 -0.12 -0.17 0.14 0.00 0.00 0.00 15 1 0.18 0.30 0.14 0.17 0.30 0.14 0.00 0.00 -0.01 16 1 0.00 -0.05 -0.34 0.00 -0.05 -0.33 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.0676 3228.8036 3253.0474 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7727 6.8882 IR Inten -- 48.2196 0.0000 24.1539 Raman Activ -- 0.0000 111.3254 0.0000 Depolar (P) -- 0.4332 0.7448 0.3251 Depolar (U) -- 0.6046 0.8537 0.4907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.03 0.00 0.06 0.04 0.00 -0.05 2 1 -0.01 0.00 0.46 0.00 0.00 -0.57 0.00 0.00 0.52 3 1 0.50 0.00 -0.18 0.40 0.00 -0.12 -0.43 0.00 0.13 4 6 -0.04 0.00 -0.02 0.03 0.00 -0.06 0.04 0.00 -0.05 5 1 0.50 0.00 -0.18 -0.40 0.00 0.12 -0.43 0.00 0.13 6 1 -0.01 0.00 0.46 0.00 0.00 0.57 0.00 0.00 0.52 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 -0.02 0.00 -0.01 -0.07 0.01 -0.01 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.02 0.00 0.01 0.07 0.01 -0.01 -0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 37 38 39 AG AU AU Frequencies -- 3302.9178 3304.1601 3315.8106 Red. masses -- 1.0706 1.0694 1.0847 Frc consts -- 6.8813 6.8791 7.0262 IR Inten -- 0.0000 41.4535 12.1622 Raman Activ -- 48.7880 0.0000 0.0000 Depolar (P) -- 0.6410 0.3274 0.4391 Depolar (U) -- 0.7813 0.4933 0.6102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 2 1 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 -0.05 3 1 0.04 0.00 -0.01 -0.06 0.00 0.02 0.04 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 5 1 -0.04 0.00 0.01 -0.06 0.00 0.02 0.04 0.00 -0.01 6 1 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 -0.05 7 6 0.00 -0.01 -0.04 0.00 -0.01 -0.04 -0.01 0.00 0.04 8 1 -0.02 0.07 0.53 -0.02 0.07 0.50 0.01 -0.06 -0.45 9 6 0.00 0.01 0.04 0.00 -0.01 -0.04 -0.01 0.00 0.04 10 1 0.02 -0.07 -0.53 -0.02 0.07 0.50 0.01 -0.06 -0.45 11 6 0.01 0.02 -0.01 0.02 0.02 -0.01 0.02 0.02 -0.03 12 1 -0.01 0.03 0.29 -0.01 0.03 0.31 -0.02 0.05 0.46 13 1 -0.16 -0.27 -0.14 -0.17 -0.29 -0.15 -0.12 -0.21 -0.11 14 6 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.02 0.02 -0.03 15 1 0.01 -0.03 -0.29 -0.01 0.03 0.31 -0.02 0.05 0.46 16 1 0.16 0.27 0.14 -0.17 -0.29 -0.15 -0.12 -0.21 -0.11 40 41 42 AG AG AU Frequencies -- 3315.8215 3385.5182 3385.5678 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0180 7.5222 7.5224 IR Inten -- 0.0000 0.0000 45.2301 Raman Activ -- 253.4837 153.8433 0.0000 Depolar (P) -- 0.1524 0.5926 0.3882 Depolar (U) -- 0.2644 0.7442 0.5593 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 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 3 1 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 7 6 0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 0.05 0.42 0.00 0.01 0.12 0.00 -0.01 -0.12 9 6 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.01 -0.05 -0.42 0.00 -0.01 -0.12 0.00 -0.01 -0.12 11 6 -0.02 -0.02 0.03 -0.02 -0.04 -0.05 0.02 0.04 0.05 12 1 0.02 -0.05 -0.48 -0.03 0.04 0.42 0.03 -0.04 -0.42 13 1 0.13 0.22 0.12 0.26 0.44 0.21 -0.26 -0.44 -0.21 14 6 0.02 0.02 -0.03 0.02 0.04 0.05 0.02 0.04 0.05 15 1 -0.02 0.05 0.48 0.03 -0.04 -0.42 0.03 -0.04 -0.42 16 1 -0.13 -0.22 -0.12 -0.26 -0.44 -0.21 -0.26 -0.44 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 113.478861323.477441340.42039 X 0.28579 -0.08415 0.95459 Y 0.95368 0.12259 -0.27471 Z -0.09390 0.98888 0.11529 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76326 0.06544 0.06462 Rotational constants (GHZ): 15.90377 1.36364 1.34640 Zero-point vibrational energy 401683.9 (Joules/Mol) 96.00475 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.99 124.05 167.62 358.32 541.63 (Kelvin) 639.81 727.36 981.57 1071.50 1229.34 1402.91 1478.65 1511.37 1575.66 1600.06 1602.35 1669.17 1690.52 1693.74 1878.16 1981.69 2057.16 2076.81 2114.23 2116.58 2154.92 2321.74 2326.67 2369.86 2383.04 2669.02 2672.63 4602.31 4612.81 4645.52 4680.40 4752.16 4753.94 4770.71 4770.72 4871.00 4871.07 Zero-point correction= 0.152993 (Hartree/Particle) Thermal correction to Energy= 0.159964 Thermal correction to Enthalpy= 0.160908 Thermal correction to Gibbs Free Energy= 0.121636 Sum of electronic and zero-point Energies= -231.539542 Sum of electronic and thermal Energies= -231.532571 Sum of electronic and thermal Enthalpies= -231.531627 Sum of electronic and thermal Free Energies= -231.570899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.379 23.385 82.655 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.601 17.423 16.724 Vibration 1 0.598 1.967 4.090 Vibration 2 0.601 1.959 3.744 Vibration 3 0.608 1.936 3.158 Vibration 4 0.662 1.764 1.737 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.112577D-55 -55.948551 -128.826300 Total V=0 0.265055D+15 14.423337 33.210960 Vib (Bot) 0.239811D-68 -68.620131 -158.003691 Vib (Bot) 1 0.285248D+01 0.455223 1.048190 Vib (Bot) 2 0.238619D+01 0.377705 0.869697 Vib (Bot) 3 0.175549D+01 0.244399 0.562750 Vib (Bot) 4 0.784023D+00 -0.105671 -0.243318 Vib (Bot) 5 0.481474D+00 -0.317427 -0.730904 Vib (Bot) 6 0.387292D+00 -0.411962 -0.948576 Vib (Bot) 7 0.323502D+00 -0.490123 -1.128550 Vib (V=0) 0.564621D+02 1.751757 4.033569 Vib (V=0) 1 0.339597D+01 0.530964 1.222591 Vib (V=0) 2 0.293801D+01 0.468053 1.077733 Vib (V=0) 3 0.232531D+01 0.366481 0.843853 Vib (V=0) 4 0.142989D+01 0.155302 0.357596 Vib (V=0) 5 0.119413D+01 0.077052 0.177418 Vib (V=0) 6 0.113245D+01 0.054020 0.124385 Vib (V=0) 7 0.109553D+01 0.039623 0.091236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160614D+06 5.205783 11.986758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079558 -0.000155450 0.000034663 2 1 -0.000022814 0.000004291 -0.000008096 3 1 -0.000000618 0.000026379 -0.000020950 4 6 -0.000079558 0.000155450 -0.000034663 5 1 0.000000618 -0.000026379 0.000020950 6 1 0.000022814 -0.000004291 0.000008096 7 6 0.000111864 -0.000026642 -0.000119413 8 1 0.000002219 -0.000015560 -0.000006505 9 6 -0.000111864 0.000026642 0.000119413 10 1 -0.000002219 0.000015560 0.000006505 11 6 -0.000136266 -0.000091667 0.000088928 12 1 0.000042837 -0.000013179 0.000013223 13 1 -0.000007027 0.000018885 -0.000010307 14 6 0.000136266 0.000091667 -0.000088928 15 1 -0.000042837 0.000013179 -0.000013223 16 1 0.000007027 -0.000018885 0.000010307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155450 RMS 0.000064156 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000008( 1) 3 H 1 0.000006( 2) 2 0.000041( 16) 4 C 1 0.000029( 3) 2 0.000004( 17) 3 0.000052( 30) 0 5 H 4 0.000006( 4) 1 -0.000067( 18) 2 0.000010( 31) 0 6 H 4 -0.000008( 5) 1 -0.000029( 19) 2 -0.000035( 32) 0 7 C 4 -0.000110( 6) 1 -0.000110( 20) 2 0.000050( 33) 0 8 H 7 -0.000009( 7) 4 -0.000023( 21) 1 0.000017( 34) 0 9 C 1 -0.000110( 8) 4 -0.000110( 22) 7 -0.000025( 35) 0 10 H 9 -0.000009( 9) 1 -0.000023( 23) 4 -0.000017( 36) 0 11 C 7 -0.000158( 10) 4 0.000011( 24) 1 -0.000025( 37) 0 12 H 11 -0.000010( 11) 7 0.000024( 25) 4 -0.000076( 38) 0 13 H 11 0.000008( 12) 7 0.000026( 26) 4 -0.000029( 39) 0 14 C 9 -0.000158( 13) 1 0.000011( 27) 4 0.000025( 40) 0 15 H 14 -0.000010( 14) 9 0.000024( 28) 1 0.000076( 41) 0 16 H 14 0.000008( 15) 9 0.000026( 29) 1 0.000029( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000158274 RMS 0.000056328 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 --- 0.00564 0.00627 0.00703 0.03832 0.03869 Eigenvalues --- 0.08496 0.10351 0.10367 0.12916 0.15103 Eigenvalues --- 0.15109 0.16181 0.16710 0.17062 0.17364 Eigenvalues --- 0.22900 0.25290 0.25321 0.28445 0.29450 Eigenvalues --- 0.31331 0.32386 0.35904 0.36716 0.36783 Eigenvalues --- 0.36959 0.37164 0.37942 0.38303 0.38608 Eigenvalues --- 0.39338 0.39347 0.40282 0.41368 0.41372 Eigenvalues --- 0.41869 0.48706 0.53212 0.53721 0.74951 Eigenvalues --- 0.75142 0.83760 Angle between quadratic step and forces= 52.67 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04990 B2 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05140 B3 2.93421 0.00003 0.00000 0.00035 0.00035 2.93457 B4 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05140 B5 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04990 B6 2.85176 -0.00011 0.00000 -0.00037 -0.00037 2.85138 B7 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 B8 2.85176 -0.00011 0.00000 -0.00037 -0.00037 2.85138 B9 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 B10 2.48739 -0.00016 0.00000 -0.00022 -0.00022 2.48716 B11 2.03081 -0.00001 0.00000 -0.00001 -0.00001 2.03080 B12 2.02836 0.00001 0.00000 0.00002 0.00002 2.02839 B13 2.48739 -0.00016 0.00000 -0.00022 -0.00022 2.48716 B14 2.03081 -0.00001 0.00000 -0.00001 -0.00001 2.03080 B15 2.02836 0.00001 0.00000 0.00002 0.00002 2.02839 A1 1.87970 0.00004 0.00000 0.00029 0.00029 1.87999 A2 1.90958 0.00000 0.00000 -0.00012 -0.00012 1.90946 A3 1.89112 -0.00007 0.00000 -0.00021 -0.00021 1.89091 A4 1.90958 -0.00003 0.00000 -0.00012 -0.00012 1.90946 A5 1.94364 -0.00011 0.00000 -0.00027 -0.00027 1.94337 A6 2.01608 -0.00002 0.00000 -0.00014 -0.00014 2.01594 A7 1.94364 -0.00011 0.00000 -0.00027 -0.00027 1.94337 A8 2.01608 -0.00002 0.00000 -0.00014 -0.00014 2.01594 A9 2.17820 0.00001 0.00000 0.00014 0.00014 2.17834 A10 2.12614 0.00002 0.00000 0.00008 0.00008 2.12622 A11 2.12689 0.00003 0.00000 0.00009 0.00009 2.12699 A12 2.17820 0.00001 0.00000 0.00014 0.00014 2.17834 A13 2.12614 0.00002 0.00000 0.00008 0.00008 2.12622 A14 2.12689 0.00003 0.00000 0.00009 0.00009 2.12699 D1 -2.05204 0.00005 0.00000 0.00015 0.00015 -2.05189 D2 -1.09673 0.00001 0.00000 0.00016 0.00016 -1.09657 D3 -3.14159 -0.00004 0.00000 0.00000 0.00000 -3.14159 D4 1.01629 0.00005 0.00000 0.00010 0.00010 1.01639 D5 -1.12181 0.00002 0.00000 -0.00044 -0.00044 -1.12225 D6 -3.14159 -0.00003 0.00000 0.00000 0.00000 -3.14159 D7 1.12181 -0.00002 0.00000 0.00044 0.00044 1.12225 D8 2.00120 -0.00003 0.00000 0.00003 0.00003 2.00123 D9 0.02021 -0.00008 0.00000 -0.00112 -0.00112 0.01909 D10 -3.12531 -0.00003 0.00000 -0.00059 -0.00059 -3.12590 D11 -2.00120 0.00003 0.00000 -0.00003 -0.00003 -2.00123 D12 -0.02021 0.00008 0.00000 0.00112 0.00112 -0.01909 D13 3.12531 0.00003 0.00000 0.00059 0.00059 3.12590 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.367847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0848 -DE/DX = 0.0 ! ! B2 1.0856 -DE/DX = 0.0 ! ! B3 1.5527 -DE/DX = 0.0 ! ! B4 1.0856 -DE/DX = 0.0 ! ! B5 1.0848 -DE/DX = 0.0 ! ! B6 1.5091 -DE/DX = -0.0001 ! ! B7 1.0769 -DE/DX = 0.0 ! ! B8 1.5091 -DE/DX = -0.0001 ! ! B9 1.0769 -DE/DX = 0.0 ! ! B10 1.3163 -DE/DX = -0.0002 ! ! B11 1.0747 -DE/DX = 0.0 ! ! B12 1.0734 -DE/DX = 0.0 ! ! B13 1.3163 -DE/DX = -0.0002 ! ! B14 1.0747 -DE/DX = 0.0 ! ! B15 1.0734 -DE/DX = 0.0 ! ! A1 107.6991 -DE/DX = 0.0 ! ! A2 109.4108 -DE/DX = 0.0 ! ! A3 108.3532 -DE/DX = -0.0001 ! ! A4 109.4108 -DE/DX = 0.0 ! ! A5 111.3623 -DE/DX = -0.0001 ! ! A6 115.5127 -DE/DX = 0.0 ! ! A7 111.3623 -DE/DX = -0.0001 ! ! A8 115.5127 -DE/DX = 0.0 ! ! A9 124.8019 -DE/DX = 0.0 ! ! A10 121.8191 -DE/DX = 0.0 ! ! A11 121.8619 -DE/DX = 0.0 ! ! A12 124.8019 -DE/DX = 0.0 ! ! A13 121.8191 -DE/DX = 0.0 ! ! A14 121.8619 -DE/DX = 0.0 ! ! D1 -117.5735 -DE/DX = 0.0001 ! ! D2 -62.8378 -DE/DX = 0.0 ! ! D3 -180.0 -DE/DX = 0.0 ! ! D4 58.229 -DE/DX = 0.0001 ! ! D5 -64.2751 -DE/DX = 0.0 ! ! D6 -180.0 -DE/DX = 0.0 ! ! D7 64.2751 -DE/DX = 0.0 ! ! D8 114.6602 -DE/DX = 0.0 ! ! D9 1.158 -DE/DX = -0.0001 ! ! D10 -179.0672 -DE/DX = 0.0 ! ! D11 -114.6602 -DE/DX = 0.0 ! ! D12 -1.158 -DE/DX = 0.0001 ! ! D13 179.0672 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|27-Feb-2009|1||# freq hf/3-21 g geom=connectivity||1,5-HD HF Freq||0,1|C|H,1,B1|H,1,B2,2,A1|C,1,B3,2 ,A2,3,D1,0|H,4,B4,1,A3,2,D2,0|H,4,B5,1,A4,2,D3,0|C,4,B6,1,A5,2,D4,0|H, 7,B7,4,A6,1,D5,0|C,1,B8,4,A7,7,D6,0|H,9,B9,1,A8,4,D7,0|C,7,B10,4,A9,1, D8,0|H,11,B11,7,A10,4,D9,0|H,11,B12,7,A11,4,D10,0|C,9,B13,1,A12,4,D11, 0|H,14,B14,9,A13,1,D12,0|H,14,B15,9,A14,1,D13,0||B1=1.08477841|B2=1.08 555982|B3=1.5527196|B4=1.08555982|B5=1.08477841|B6=1.50908393|B7=1.076 93964|B8=1.50908393|B9=1.07693964|B10=1.31626756|B11=1.07466073|B12=1. 07336338|B13=1.31626756|B14=1.07466073|B15=1.07336338|A1=107.69905114| A2=109.41084055|A3=108.35317487|A4=109.41084055|A5=111.36234779|A6=115 .51270372|A7=111.36234779|A8=115.51270372|A9=124.8018934|A10=121.81908 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SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 27 00:58:53 2009.