Entering Link 1 = C:\G03W\l1.exe PID= 300. 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 20-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise ----------------------------------------------- # freq=modredundant rhf/3-21g geom=connectivity ----------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97735 1.20588 0.25671 C -1.41243 -0.00037 -0.2777 C -0.97668 -1.2064 0.25685 H -1.3003 -2.12607 -0.19835 H -0.8224 -1.27806 1.31753 H -1.80426 -0.00057 -1.27966 H -0.82329 1.27779 1.31742 H -1.30142 2.12543 -0.19853 C 0.97669 1.20643 -0.2567 C 1.41245 0.00038 0.27766 C 0.97733 -1.20595 -0.25682 H 1.30151 -2.12544 0.19836 H 0.82301 -1.27776 -1.31748 H 1.80441 0.00043 1.27957 H 0.82248 1.27829 -1.31737 H 1.30026 2.12613 0.19853 The following ModRedundant input section has been read: B 3 11 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4573 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.3922 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.4572 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R19 R(9,15) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.076 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8732 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0094 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 113.8118 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4982 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1962 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1907 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0037 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 118.8731 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.822 calculate D2E/DX2 analytically ! ! A10 A(10,9,15) 118.8744 calculate D2E/DX2 analytically ! ! A11 A(10,9,16) 119.0111 calculate D2E/DX2 analytically ! ! A12 A(15,9,16) 113.8111 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.5025 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1927 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.1911 calculate D2E/DX2 analytically ! ! A16 A(10,11,12) 119.0052 calculate D2E/DX2 analytically ! ! A17 A(10,11,13) 118.8737 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 113.8189 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -35.8152 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 164.4908 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 177.7807 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 18.0867 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -177.7806 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 35.8037 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -18.0855 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) -164.5012 calculate D2E/DX2 analytically ! ! D9 D(15,9,10,11) -35.8144 calculate D2E/DX2 analytically ! ! D10 D(15,9,10,14) 164.488 calculate D2E/DX2 analytically ! ! D11 D(16,9,10,11) 177.7777 calculate D2E/DX2 analytically ! ! D12 D(16,9,10,14) 18.0801 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,12) -177.7824 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,13) 35.8048 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,12) -18.0845 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,13) -164.4972 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 -0.977351 1.205883 0.256709 2 6 0 -1.412432 -0.000367 -0.277703 3 6 0 -0.976683 -1.206399 0.256854 4 1 0 -1.300297 -2.126065 -0.198348 5 1 0 -0.822403 -1.278063 1.317526 6 1 0 -1.804255 -0.000573 -1.279662 7 1 0 -0.823285 1.277789 1.317417 8 1 0 -1.301417 2.125433 -0.198531 9 6 0 0.976689 1.206431 -0.256699 10 6 0 1.412451 0.000375 0.277661 11 6 0 0.977326 -1.205953 -0.256823 12 1 0 1.301514 -2.125443 0.198355 13 1 0 0.823007 -1.277762 -1.317476 14 1 0 1.804407 0.000429 1.279566 15 1 0 0.822476 1.278293 -1.317370 16 1 0 1.300256 2.126134 0.198527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.412282 1.389295 0.000000 4 H 3.378350 2.130132 1.075974 0.000000 5 H 2.705426 2.127298 1.074227 1.801489 0.000000 6 H 2.121260 1.075847 2.121267 2.437402 3.056370 7 H 1.074248 2.127248 2.705460 3.756502 2.555852 8 H 1.076027 2.130169 3.378451 4.251498 3.756550 9 C 2.020361 2.676696 3.146609 4.036533 3.447844 10 C 2.676722 2.878957 2.676695 3.479559 2.776742 11 C 3.146654 2.676718 2.020400 2.457151 2.392237 12 H 4.036628 3.479667 2.457284 2.631880 2.545903 13 H 3.447875 2.776698 2.392173 2.545680 3.106543 14 H 3.199615 3.573953 3.199505 4.042944 2.921663 15 H 2.392142 2.776813 3.448021 4.165096 4.022842 16 H 2.457181 3.479580 4.036537 5.000158 4.164901 6 7 8 9 10 6 H 0.000000 7 H 3.056359 0.000000 8 H 2.437538 1.801446 0.000000 9 C 3.199525 2.392246 2.457176 0.000000 10 C 3.573857 2.776940 3.479613 1.389244 0.000000 11 C 3.199427 3.448102 4.036608 2.412384 1.389329 12 H 4.042945 4.165220 5.000271 3.378457 2.130187 13 H 2.921497 4.022907 4.164967 2.705565 2.127332 14 H 4.424036 2.921959 4.043087 2.121242 1.075845 15 H 2.921752 3.106547 2.545657 1.074229 2.127268 16 H 4.043008 2.545787 2.631797 1.076002 2.130188 11 12 13 14 15 11 C 0.000000 12 H 1.075986 0.000000 13 H 1.074223 1.801465 0.000000 14 H 2.121300 2.437468 3.056394 0.000000 15 H 2.705590 3.756637 2.556055 3.056338 0.000000 16 H 3.378525 4.251577 3.756666 2.437506 1.801403 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 -0.977351 1.205884 0.256709 2 6 0 -1.412432 -0.000366 -0.277703 3 6 0 -0.976684 -1.206398 0.256854 4 1 0 -1.300298 -2.126064 -0.198348 5 1 0 -0.822404 -1.278063 1.317526 6 1 0 -1.804255 -0.000572 -1.279662 7 1 0 -0.823285 1.277789 1.317417 8 1 0 -1.301416 2.125434 -0.198531 9 6 0 0.976689 1.206431 -0.256699 10 6 0 1.412451 0.000375 0.277661 11 6 0 0.977325 -1.205953 -0.256823 12 1 0 1.301513 -2.125443 0.198355 13 1 0 0.823006 -1.277762 -1.317476 14 1 0 1.804407 0.000428 1.279566 15 1 0 0.822476 1.278293 -1.317370 16 1 0 1.300257 2.126134 0.198527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907362 4.0338944 2.4717389 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7618198637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 4895564. SCF Done: E(RHF) = -231.619322458 A.U. after 11 cycles Convg = 0.3164D-08 -V/T = 2.0017 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= 4652182. 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. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.68D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41866 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48858 1.61264 1.62736 1.67683 Alpha virt. eigenvalues -- 1.77720 1.95846 2.00062 2.28235 2.30816 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373179 0.438449 -0.112875 0.003386 0.000555 -0.042371 2 C 0.438449 5.303812 0.438445 -0.044486 -0.049729 0.407692 3 C -0.112875 0.438445 5.373151 0.387645 0.397085 -0.042375 4 H 0.003386 -0.044486 0.387645 0.471750 -0.024072 -0.002378 5 H 0.000555 -0.049729 0.397085 -0.024072 0.474382 0.002274 6 H -0.042371 0.407692 -0.042375 -0.002378 0.002274 0.468717 7 H 0.397090 -0.049735 0.000552 -0.000042 0.001855 0.002274 8 H 0.387643 -0.044479 0.003386 -0.000062 -0.000042 -0.002379 9 C 0.093287 -0.055829 -0.018444 0.000187 0.000461 0.000217 10 C -0.055818 -0.052670 -0.055817 0.001083 -0.006390 0.000010 11 C -0.018442 -0.055819 0.093338 -0.010549 -0.021006 0.000216 12 H 0.000187 0.001083 -0.010542 -0.000292 -0.000562 -0.000016 13 H 0.000461 -0.006391 -0.021011 -0.000563 0.000959 0.000398 14 H 0.000217 0.000010 0.000216 -0.000016 0.000398 0.000004 15 H -0.021011 -0.006391 0.000461 -0.000011 -0.000005 0.000398 16 H -0.010543 0.001084 0.000187 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.397090 0.387643 0.093287 -0.055818 -0.018442 0.000187 2 C -0.049735 -0.044479 -0.055829 -0.052670 -0.055819 0.001083 3 C 0.000552 0.003386 -0.018444 -0.055817 0.093338 -0.010542 4 H -0.000042 -0.000062 0.000187 0.001083 -0.010549 -0.000292 5 H 0.001855 -0.000042 0.000461 -0.006390 -0.021006 -0.000562 6 H 0.002274 -0.002379 0.000217 0.000010 0.000216 -0.000016 7 H 0.474404 -0.024083 -0.021006 -0.006389 0.000460 -0.000011 8 H -0.024083 0.471772 -0.010547 0.001083 0.000187 0.000000 9 C -0.021006 -0.010547 5.373170 0.438457 -0.112841 0.003385 10 C -0.006389 0.001083 0.438457 5.303768 0.438449 -0.044480 11 C 0.000460 0.000187 -0.112841 0.438449 5.373129 0.387641 12 H -0.000011 0.000000 0.003385 -0.044480 0.387641 0.471751 13 H -0.000005 -0.000011 0.000556 -0.049726 0.397081 -0.024077 14 H 0.000397 -0.000016 -0.042377 0.407688 -0.042372 -0.002377 15 H 0.000959 -0.000563 0.397089 -0.049731 0.000553 -0.000042 16 H -0.000563 -0.000292 0.387643 -0.044475 0.003385 -0.000062 13 14 15 16 1 C 0.000461 0.000217 -0.021011 -0.010543 2 C -0.006391 0.000010 -0.006391 0.001084 3 C -0.021011 0.000216 0.000461 0.000187 4 H -0.000563 -0.000016 -0.000011 0.000000 5 H 0.000959 0.000398 -0.000005 -0.000011 6 H 0.000398 0.000004 0.000398 -0.000016 7 H -0.000005 0.000397 0.000959 -0.000563 8 H -0.000011 -0.000016 -0.000563 -0.000292 9 C 0.000556 -0.042377 0.397089 0.387643 10 C -0.049726 0.407688 -0.049731 -0.044475 11 C 0.397081 -0.042372 0.000553 0.003385 12 H -0.024077 -0.002377 -0.000042 -0.000062 13 H 0.474390 0.002274 0.001855 -0.000042 14 H 0.002274 0.468721 0.002274 -0.002379 15 H 0.001855 0.002274 0.474406 -0.024086 16 H -0.000042 -0.002379 -0.024086 0.471761 Mulliken atomic charges: 1 1 C -0.433395 2 C -0.225046 3 C -0.433400 4 H 0.218419 5 H 0.223846 6 H 0.207335 7 H 0.223841 8 H 0.218403 9 C -0.433409 10 C -0.225041 11 C -0.433410 12 H 0.218414 13 H 0.223849 14 H 0.207337 15 H 0.223846 16 H 0.218410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008849 2 C -0.017711 3 C 0.008865 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008848 10 C -0.017704 11 C 0.008853 12 H 0.000000 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 0.084268 2 C -0.212519 3 C 0.084212 4 H 0.018034 5 H -0.009721 6 H 0.027458 7 H -0.009737 8 H 0.018018 9 C 0.084188 10 C -0.212465 11 C 0.084206 12 H 0.018032 13 H -0.009727 14 H 0.027450 15 H -0.009732 16 H 0.018035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092549 2 C -0.185062 3 C 0.092525 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092491 10 C -0.185015 11 C 0.092511 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6421 ZZ= -36.8769 XY= -0.0025 XZ= 2.0255 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3222 ZZ= 2.0874 XY= -0.0025 XZ= 2.0255 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0008 ZZZ= 0.0000 XYY= 0.0005 XXY= -0.0010 XXZ= 0.0010 XZZ= -0.0007 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6210 YYYY= -308.2153 ZZZZ= -86.4975 XXXY= -0.0169 XXXZ= 13.2379 YYYX= -0.0058 YYYZ= 0.0036 ZZZX= 2.6548 ZZZY= 0.0011 XXYY= -111.4731 XXZZ= -73.4605 YYZZ= -68.8262 XXYZ= 0.0016 YYXZ= 4.0241 ZZXY= -0.0004 N-N= 2.317618198637D+02 E-N=-1.001864562829D+03 KE= 2.312268276086D+02 Exact polarizability: 64.161 -0.003 70.939 5.805 0.002 49.762 Approx polarizability: 63.868 -0.002 69.189 7.401 0.002 45.875 Full mass-weighted force constant matrix: Low frequencies --- -817.9802 -2.5621 -1.5155 -0.0009 -0.0005 -0.0004 Low frequencies --- 0.7812 209.5531 396.0209 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0474535 2.5581108 0.4527735 Diagonal vibrational hyperpolarizability: 0.0098305 -0.0127126 0.0005504 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 -- -817.9802 209.5531 396.0209 Red. masses -- 9.8853 2.2189 6.7649 Frc consts -- 3.8970 0.0574 0.6251 IR Inten -- 5.8635 1.5755 0.0000 Raman Activ -- 0.0000 0.0000 16.9059 Depolar (P) -- 0.1810 0.4783 0.3842 Depolar (U) -- 0.3065 0.6471 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 8 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2103 422.0108 497.0741 Red. masses -- 4.3760 1.9979 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0004 6.3527 0.0000 Raman Activ -- 17.2149 0.0009 3.8809 Depolar (P) -- 0.7500 0.7499 0.5423 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1052 574.8433 876.1745 Red. masses -- 1.5774 2.6372 1.6026 Frc consts -- 0.2592 0.5134 0.7249 IR Inten -- 1.2929 0.0000 171.4712 Raman Activ -- 0.0000 36.2137 0.0214 Depolar (P) -- 0.6474 0.7495 0.7223 Depolar (U) -- 0.7860 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.38 -0.03 0.12 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.35 0.00 0.19 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.38 0.03 0.12 10 11 12 A A A Frequencies -- 876.6319 905.2553 909.6410 Red. masses -- 1.3917 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5581 IR Inten -- 0.3771 30.2363 0.0002 Raman Activ -- 9.7280 0.0000 0.7409 Depolar (P) -- 0.7222 0.5374 0.7500 Depolar (U) -- 0.8387 0.6991 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.32 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.32 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 9 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 10 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 12 1 -0.29 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.25 13 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 14 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 16 1 -0.29 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1631 1087.1405 1097.0928 Red. masses -- 1.2973 1.9469 1.2731 Frc consts -- 0.7939 1.3557 0.9028 IR Inten -- 3.4735 0.0001 38.3859 Raman Activ -- 0.0000 36.4319 0.0002 Depolar (P) -- 0.5965 0.1282 0.1502 Depolar (U) -- 0.7473 0.2273 0.2612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 7 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 8 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4168 1135.3435 1137.3172 Red. masses -- 1.0524 1.7031 1.0262 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2922 2.7785 Raman Activ -- 3.5602 0.0000 0.0000 Depolar (P) -- 0.7500 0.7256 0.6793 Depolar (U) -- 0.8571 0.8410 0.8090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 5 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 13 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 15 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.05 19 20 21 A A A Frequencies -- 1164.9380 1221.9827 1247.3801 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9912 12.6218 7.7124 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 5 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 12 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 13 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1703 1367.8205 1391.5375 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6088 2.1357 IR Inten -- 6.1979 2.9413 0.0000 Raman Activ -- 0.0001 0.0001 23.8944 Depolar (P) -- 0.7282 0.2751 0.2108 Depolar (U) -- 0.8428 0.4316 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8525 1414.4103 1575.2126 Red. masses -- 1.3657 1.9616 1.4008 Frc consts -- 1.6039 2.3121 2.0479 IR Inten -- 0.0007 1.1709 4.9096 Raman Activ -- 26.0962 0.0154 0.0000 Depolar (P) -- 0.7500 0.7482 0.3500 Depolar (U) -- 0.8571 0.8559 0.5185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.08 -0.20 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 7 1 -0.07 -0.19 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.08 0.20 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 14 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 15 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9665 1677.7154 1679.4642 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3748 2.0326 IR Inten -- 0.0000 0.1983 11.5341 Raman Activ -- 18.3173 0.0087 0.0012 Depolar (P) -- 0.7500 0.7477 0.7482 Depolar (U) -- 0.8571 0.8556 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.09 0.30 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 -0.11 -0.35 -0.03 -0.07 -0.32 -0.04 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 7 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 -0.07 0.32 -0.05 8 1 0.07 0.19 0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.30 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 15 1 -0.08 -0.26 -0.02 -0.11 -0.33 -0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7107 1731.9771 3299.1794 Red. masses -- 1.2186 2.5163 1.0604 Frc consts -- 2.0281 4.4474 6.8002 IR Inten -- 0.0008 0.0000 18.1703 Raman Activ -- 18.7446 3.3242 2.1000 Depolar (P) -- 0.7470 0.7500 0.7436 Depolar (U) -- 0.8552 0.8571 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.02 0.12 0.03 0.01 -0.04 -0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.02 -0.01 4 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.08 -0.25 -0.13 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.03 -0.01 0.18 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 7 1 0.08 -0.33 0.05 0.04 -0.32 0.06 0.06 0.01 0.32 8 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 -0.13 0.39 -0.20 9 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.01 0.03 -0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.02 -0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.08 0.25 -0.13 13 1 -0.07 0.31 -0.05 -0.04 0.32 -0.06 0.03 0.01 0.18 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.25 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.31 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.13 -0.37 -0.19 34 35 36 A A A Frequencies -- 3299.7197 3304.0032 3306.0711 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7932 6.8394 6.8076 IR Inten -- 0.8096 0.0908 42.0955 Raman Activ -- 46.7216 148.8898 0.2808 Depolar (P) -- 0.7496 0.2686 0.3348 Depolar (U) -- 0.8569 0.4235 0.5017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 4 1 -0.13 -0.38 -0.20 0.10 0.28 0.15 -0.11 -0.32 -0.17 5 1 0.06 -0.02 0.36 -0.04 0.01 -0.22 0.06 -0.02 0.34 6 1 0.02 0.00 0.05 -0.14 0.00 -0.36 0.01 0.00 0.02 7 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.01 -0.32 8 1 0.09 -0.25 0.13 0.11 -0.30 0.16 0.10 -0.29 0.15 9 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 12 1 -0.13 0.38 -0.20 -0.10 0.28 -0.14 0.11 -0.32 0.17 13 1 0.06 0.02 0.37 0.04 0.01 0.21 -0.06 -0.02 -0.34 14 1 0.02 0.00 0.06 0.14 0.00 0.36 -0.01 0.00 -0.01 15 1 -0.04 0.01 -0.26 0.05 -0.01 0.25 0.05 -0.01 0.33 16 1 0.08 0.24 0.13 -0.11 -0.31 -0.16 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.9348 3319.5163 3372.5057 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4693 IR Inten -- 26.5705 0.0023 6.2089 Raman Activ -- 0.0188 320.0481 0.0747 Depolar (P) -- 0.1718 0.1414 0.6671 Depolar (U) -- 0.2933 0.2477 0.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 5 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.35 6 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 -0.01 7 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 8 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 12 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.28 -0.14 13 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.35 14 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 15 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 16 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1334 3378.5103 3383.0272 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4891 7.4995 IR Inten -- 0.0111 0.0320 43.2776 Raman Activ -- 123.7002 93.9789 0.0831 Depolar (P) -- 0.6465 0.7457 0.7425 Depolar (U) -- 0.7853 0.8543 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 4 1 0.08 0.24 0.12 0.11 0.31 0.15 -0.09 -0.28 -0.13 5 1 0.05 -0.02 0.29 0.06 -0.03 0.42 -0.06 0.03 -0.37 6 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 7 1 0.07 0.03 0.40 -0.05 -0.02 -0.32 -0.05 -0.03 -0.35 8 1 0.11 -0.32 0.16 -0.08 0.23 -0.11 -0.09 0.26 -0.12 9 6 0.01 0.02 0.03 0.02 0.02 0.05 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 12 1 -0.11 0.33 -0.16 0.08 -0.22 0.11 -0.09 0.28 -0.13 13 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.37 14 1 -0.06 0.00 -0.15 -0.01 0.00 -0.03 -0.06 0.00 -0.16 15 1 -0.05 0.02 -0.27 -0.07 0.03 -0.44 -0.06 0.03 -0.36 16 1 -0.07 -0.22 -0.11 -0.11 -0.33 -0.16 -0.09 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 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 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 -- 393.12675 447.39426 730.15043 X 0.99990 -0.00017 0.01382 Y 0.00017 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59074 4.03389 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77235 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.79 603.15 607.18 715.18 (Kelvin) 759.82 827.07 1260.62 1261.28 1302.46 1308.77 1466.35 1564.15 1578.47 1593.32 1633.50 1636.34 1676.08 1758.16 1794.70 1823.17 1967.99 2002.11 2031.34 2035.02 2266.38 2310.62 2413.86 2416.37 2418.16 2491.93 4746.78 4747.55 4753.72 4756.69 4772.32 4776.04 4852.28 4860.37 4860.92 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813189D-57 -57.089809 -131.454142 Total V=0 0.129339D+14 13.111731 30.190875 Vib (Bot) 0.216885D-69 -69.663770 -160.406758 Vib (Bot) 1 0.947979D+00 -0.023201 -0.053423 Vib (Bot) 2 0.451375D+00 -0.345463 -0.795457 Vib (Bot) 3 0.419110D+00 -0.377672 -0.869621 Vib (Bot) 4 0.415438D+00 -0.381494 -0.878422 Vib (Bot) 5 0.331499D+00 -0.479518 -1.104131 Vib (Bot) 6 0.303370D+00 -0.518028 -1.192803 Vib (Bot) 7 0.266452D+00 -0.574380 -1.322560 Vib (V=0) 0.344960D+01 0.537769 1.238259 Vib (V=0) 1 0.157176D+01 0.196385 0.452194 Vib (V=0) 2 0.117360D+01 0.069521 0.160077 Vib (V=0) 3 0.115242D+01 0.061611 0.141865 Vib (V=0) 4 0.115007D+01 0.060724 0.139821 Vib (V=0) 5 0.109991D+01 0.041357 0.095228 Vib (V=0) 6 0.108484D+01 0.035364 0.081429 Vib (V=0) 7 0.106657D+01 0.027988 0.064444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108164 11.761982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019460 0.000066937 0.000021157 2 6 -0.000011436 -0.000049532 0.000004839 3 6 0.000002033 0.000021218 -0.000020308 4 1 0.000002740 -0.000016472 -0.000001421 5 1 -0.000003775 -0.000004606 0.000008891 6 1 0.000000358 0.000003886 -0.000000881 7 1 0.000007460 -0.000005285 -0.000004022 8 1 0.000014561 -0.000022582 -0.000000737 9 6 0.000009308 0.000023763 -0.000017499 10 6 0.000009519 -0.000048485 -0.000015539 11 6 0.000004939 0.000055401 0.000026779 12 1 -0.000009621 -0.000005344 0.000006369 13 1 0.000005329 -0.000000260 -0.000012731 14 1 -0.000002322 -0.000001625 0.000003708 15 1 -0.000004141 -0.000006506 -0.000010365 16 1 -0.000005493 -0.000010507 0.000011759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066937 RMS 0.000019518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046735 RMS 0.000011315 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 --- -0.05203 0.01074 0.02131 0.02238 0.02509 Eigenvalues --- 0.02575 0.02890 0.03159 0.03571 0.03587 Eigenvalues --- 0.03763 0.04191 0.05644 0.07275 0.08690 Eigenvalues --- 0.10790 0.12329 0.12628 0.12688 0.13779 Eigenvalues --- 0.13850 0.16151 0.16992 0.17616 0.18685 Eigenvalues --- 0.22131 0.23395 0.28077 0.36210 0.36342 Eigenvalues --- 0.37275 0.38020 0.39166 0.39265 0.39690 Eigenvalues --- 0.41671 0.41857 0.43157 0.46262 0.53693 Eigenvalues --- 0.54285 0.555661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.052034 Eigenvector: 1 R1 0.14136 R2 0.01266 R3 0.01829 R4 -0.39593 R5 -0.08209 R6 -0.21015 R7 -0.14141 R8 0.00000 R9 -0.01828 R10 -0.01266 R11 0.39595 R12 0.21018 R13 0.08211 R14 0.21012 R15 0.08213 R16 -0.08211 R17 -0.21013 R18 0.14137 R19 0.01265 R20 0.01829 R21 -0.14143 R22 0.00000 R23 -0.01829 R24 -0.01265 A1 -0.06412 A2 -0.07134 A3 -0.02259 A4 0.00000 A5 -0.02074 A6 0.02074 A7 0.07133 A8 0.06412 A9 0.02258 A10 -0.06411 A11 -0.07135 A12 -0.02258 A13 0.00001 A14 -0.02075 A15 0.02074 A16 0.07134 A17 0.06413 A18 0.02258 D1 -0.12458 D2 -0.12870 D3 0.17232 D4 0.16821 D5 0.17236 D6 -0.12457 D7 0.16825 D8 -0.12868 D9 -0.12460 D10 -0.12872 D11 0.17233 D12 0.16820 D13 0.17234 D14 -0.12459 D15 0.16824 D16 -0.12869 Angle between quadratic step and forces= 50.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012378 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00004 0.00000 0.00011 0.00011 2.62536 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R4 3.81793 0.00001 0.00000 0.00007 0.00007 3.81800 R5 4.52049 0.00001 0.00000 0.00019 0.00019 4.52069 R6 4.64340 0.00000 0.00000 -0.00012 -0.00012 4.64328 R7 2.62539 -0.00001 0.00000 -0.00007 -0.00007 2.62531 R8 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R9 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R10 2.02999 0.00001 0.00000 0.00002 0.00002 2.03002 R11 3.81800 0.00000 0.00000 0.00012 0.00012 3.81813 R12 4.64359 -0.00001 0.00000 -0.00025 -0.00025 4.64334 R13 4.52055 0.00000 0.00000 0.00016 0.00016 4.52071 R14 4.64334 0.00001 0.00000 0.00000 0.00000 4.64334 R15 4.52067 0.00000 0.00000 0.00004 0.00004 4.52071 R16 4.52069 0.00000 0.00000 0.00000 0.00000 4.52069 R17 4.64339 0.00000 0.00000 -0.00011 -0.00011 4.64328 R18 2.62529 0.00001 0.00000 0.00007 0.00007 2.62536 R19 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R20 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R21 2.62545 -0.00005 0.00000 -0.00014 -0.00014 2.62531 R22 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R23 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R24 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 A1 2.07473 0.00000 0.00000 0.00001 0.00001 2.07473 A2 2.07711 0.00000 0.00000 -0.00004 -0.00004 2.07706 A3 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A4 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A5 2.06291 -0.00001 0.00000 -0.00009 -0.00009 2.06282 A6 2.06282 0.00000 0.00000 0.00002 0.00002 2.06283 A7 2.07701 0.00001 0.00000 0.00008 0.00008 2.07709 A8 2.07473 0.00000 0.00000 0.00003 0.00003 2.07475 A9 1.98657 -0.00001 0.00000 -0.00005 -0.00005 1.98652 A10 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07473 A11 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07706 A12 1.98638 0.00001 0.00000 0.00013 0.00013 1.98651 A13 2.10317 -0.00001 0.00000 -0.00002 -0.00002 2.10314 A14 2.06285 0.00000 0.00000 -0.00003 -0.00003 2.06282 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07703 0.00000 0.00000 0.00005 0.00005 2.07709 A17 2.07474 0.00000 0.00000 0.00002 0.00002 2.07475 A18 1.98651 0.00000 0.00000 0.00000 0.00000 1.98652 D1 -0.62509 0.00000 0.00000 0.00004 0.00004 -0.62505 D2 2.87091 0.00001 0.00000 0.00011 0.00011 2.87101 D3 3.10286 -0.00001 0.00000 -0.00015 -0.00015 3.10271 D4 0.31567 -0.00001 0.00000 -0.00008 -0.00008 0.31559 D5 -3.10286 0.00001 0.00000 0.00020 0.00020 -3.10266 D6 0.62489 0.00001 0.00000 0.00012 0.00012 0.62501 D7 -0.31565 0.00000 0.00000 0.00011 0.00011 -0.31554 D8 -2.87109 0.00000 0.00000 0.00003 0.00003 -2.87106 D9 -0.62508 0.00000 0.00000 0.00003 0.00003 -0.62505 D10 2.87086 0.00001 0.00000 0.00016 0.00016 2.87101 D11 3.10281 -0.00001 0.00000 -0.00010 -0.00010 3.10271 D12 0.31556 0.00000 0.00000 0.00003 0.00003 0.31559 D13 -3.10289 0.00000 0.00000 0.00023 0.00023 -3.10266 D14 0.62491 0.00001 0.00000 0.00010 0.00010 0.62501 D15 -0.31563 0.00000 0.00000 0.00010 0.00010 -0.31554 D16 -2.87102 0.00000 0.00000 -0.00004 -0.00004 -2.87106 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.991062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3921 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4572 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4573 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3922 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R19 R(9,15) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,16) 1.076 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(11,12) 1.076 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8732 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0094 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.8118 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4982 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1962 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1907 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0037 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.8731 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.822 -DE/DX = 0.0 ! ! A10 A(10,9,15) 118.8744 -DE/DX = 0.0 ! ! A11 A(10,9,16) 119.0111 -DE/DX = 0.0 ! ! A12 A(15,9,16) 113.8111 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.5025 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1927 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1911 -DE/DX = 0.0 ! ! A16 A(10,11,12) 119.0052 -DE/DX = 0.0 ! ! A17 A(10,11,13) 118.8737 -DE/DX = 0.0 ! ! A18 A(12,11,13) 113.8189 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -35.8152 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 164.4908 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 177.7807 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 18.0867 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -177.7806 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 35.8037 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -18.0855 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) -164.5012 -DE/DX = 0.0 ! ! D9 D(15,9,10,11) -35.8144 -DE/DX = 0.0 ! ! D10 D(15,9,10,14) 164.488 -DE/DX = 0.0 ! ! D11 D(16,9,10,11) 177.7777 -DE/DX = 0.0 ! ! D12 D(16,9,10,14) 18.0801 -DE/DX = 0.0 ! ! D13 D(9,10,11,12) -177.7824 -DE/DX = 0.0 ! ! D14 D(9,10,11,13) 35.8048 -DE/DX = 0.0 ! ! D15 D(14,10,11,12) -18.0845 -DE/DX = 0.0 ! ! D16 D(14,10,11,13) -164.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# freq=modredu ndant rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.97735 1,1.205883,0.256709|C,-1.412432,-0.000367,-0.277703|C,-0.976683,-1.206 399,0.256854|H,-1.300297,-2.126065,-0.198348|H,-0.822403,-1.278063,1.3 17526|H,-1.804255,-0.000573,-1.279662|H,-0.823285,1.277789,1.317417|H, -1.301417,2.125433,-0.198531|C,0.976689,1.206431,-0.256699|C,1.412451, 0.000375,0.277661|C,0.977326,-1.205953,-0.256823|H,1.301514,-2.125443, 0.198355|H,0.823007,-1.277762,-1.317476|H,1.804407,0.000429,1.279566|H ,0.822476,1.278293,-1.31737|H,1.300256,2.126134,0.198527||Version=IA32 W-G03RevE.01|State=1-A|HF=-231.6193225|RMSD=3.164e-009|RMSF=1.952e-005 |ZeroPoint=0.152623|Thermal=0.1579823|Dipole=0.0000057,-0.000029,0.000 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 15:07:32 2011.