Entering Link 1 = C:\G03W\l1.exe PID= 1616. 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 ****************************************** %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------- # 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; -------------------------- Redundant Chair TS HF Freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 H 3 B6 1 A5 4 D4 0 H 3 B7 1 A6 4 D5 0 C 3 B8 1 A7 4 D6 0 H 9 B9 3 A8 1 D7 0 C 9 B10 3 A9 1 D8 0 C 9 B11 3 A10 1 D9 0 H 11 B12 9 A11 3 D10 0 H 11 B13 9 A12 3 D11 0 H 12 B14 9 A13 3 D12 0 H 12 B15 9 A14 3 D13 0 Variables: B1 1.07681 B2 1.50836 B3 1.31559 B4 1.07333 B5 1.07453 B6 1.08495 B7 1.08695 B8 2.53673 B9 1.07681 B10 1.50836 B11 1.31559 B12 1.08495 B13 1.08695 B14 1.07333 B15 1.07453 A1 115.32827 A2 124.95788 A3 121.85015 A4 121.85508 A5 109.97873 A6 109.29013 A7 95.20514 A8 93.80268 A9 34.5183 A10 137.03724 A11 109.97806 A12 109.28887 A13 121.85018 A14 121.85521 D1 -179.96974 D2 179.84365 D3 -0.32738 D4 1.89948 D5 -115.8455 D6 94.0937 D7 -105.64612 D8 123.05932 D9 37.50928 D10 -122.0859 D11 120.16991 D12 -136.58137 D13 43.24873 The following ModRedundant input section has been read: B 4 12 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5084 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3156 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.085 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0733 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,12) 4.3912 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5084 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3156 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0745 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3283 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7138 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.9579 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 109.9787 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 109.2901 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 112.0324 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 107.4627 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 109.5469 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 108.4086 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 121.8501 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.8551 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 116.2946 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 115.327 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 119.7136 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 124.9594 calculate D2E/DX2 analytically ! ! A16 A(3,11,9) 112.0335 calculate D2E/DX2 analytically ! ! A17 A(3,11,13) 109.5476 calculate D2E/DX2 analytically ! ! A18 A(3,11,14) 108.4083 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 109.9781 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 109.2889 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.463 calculate D2E/DX2 analytically ! ! A22 A(9,12,15) 121.8502 calculate D2E/DX2 analytically ! ! A23 A(9,12,16) 121.8552 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 116.2944 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) -178.1308 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 64.1242 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -56.0461 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) 1.8995 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) -115.8455 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 123.9841 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -0.1249 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.7041 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) 179.8437 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) -0.3274 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,9) -64.2114 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 58.12 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) 175.1069 calculate D2E/DX2 analytically ! ! D14 D(7,3,11,9) 58.1196 calculate D2E/DX2 analytically ! ! D15 D(7,3,11,13) -179.549 calculate D2E/DX2 analytically ! ! D16 D(7,3,11,14) -62.5621 calculate D2E/DX2 analytically ! ! D17 D(8,3,11,9) 175.1058 calculate D2E/DX2 analytically ! ! D18 D(8,3,11,13) -62.5628 calculate D2E/DX2 analytically ! ! D19 D(8,3,11,14) 54.4241 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) -56.0364 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,13) -178.1223 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,14) 64.1335 calculate D2E/DX2 analytically ! ! D23 D(12,9,11,3) 123.997 calculate D2E/DX2 analytically ! ! D24 D(12,9,11,13) 1.9111 calculate D2E/DX2 analytically ! ! D25 D(12,9,11,14) -115.8331 calculate D2E/DX2 analytically ! ! D26 D(10,9,12,15) -0.1251 calculate D2E/DX2 analytically ! ! D27 D(10,9,12,16) 179.705 calculate D2E/DX2 analytically ! ! D28 D(11,9,12,15) 179.8401 calculate D2E/DX2 analytically ! ! D29 D(11,9,12,16) -0.3298 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 1.076811 3 6 0 1.363361 0.000000 -0.645281 4 6 0 -1.142605 -0.000569 -0.652096 5 1 0 -2.086435 -0.003027 -0.141003 6 1 0 -1.182761 0.004124 -1.725868 7 1 0 1.262441 0.033259 -1.725018 8 1 0 1.879461 -0.923067 -0.394200 9 6 0 1.647957 2.519916 -0.581929 10 1 0 1.474503 2.637949 -1.638104 11 6 0 2.232647 1.192386 -0.168450 12 6 0 1.350675 3.501956 0.241475 13 1 0 2.340193 1.154628 0.910496 14 1 0 3.225132 1.087431 -0.599049 15 1 0 0.937852 4.428959 -0.108213 16 1 0 1.505166 3.419540 1.301645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076811 0.000000 3 C 1.508357 2.196441 0.000000 4 C 1.315590 2.072358 2.505975 0.000000 5 H 2.091197 2.415842 3.486459 1.073330 0.000000 6 H 2.092263 3.042032 2.765940 1.074533 1.824411 7 H 2.137885 3.073290 1.084953 2.633734 3.704780 8 H 2.130685 2.558965 1.086947 3.170236 4.079083 9 C 3.066656 3.437609 2.536727 3.760985 4.528283 10 H 3.437488 4.062475 2.820785 3.844899 4.679353 11 C 2.536705 2.820846 1.550745 3.612393 4.481544 12 C 3.761160 3.845231 3.612505 4.391196 4.923913 13 H 2.763815 2.614829 2.169748 3.988240 4.694769 14 H 3.455841 3.793743 2.156579 4.501520 5.441658 15 H 4.528460 4.679693 4.481649 4.923904 5.365620 16 H 3.956394 3.742903 3.937497 4.746045 5.166700 6 7 8 9 10 6 H 0.000000 7 H 2.445376 0.000000 8 H 3.465578 1.751100 0.000000 9 C 3.956106 2.763826 3.455859 0.000000 10 H 3.742432 2.614753 3.793695 1.076812 0.000000 11 C 3.937326 2.169741 2.156581 1.508364 2.196433 12 C 4.745900 3.988324 4.501613 1.315588 2.072355 13 H 4.548108 3.060220 2.496261 2.137880 3.073275 14 H 4.676836 2.496245 2.427940 2.130677 2.558993 15 H 5.166524 4.694847 5.441745 2.091196 2.415838 16 H 5.296778 4.548241 4.676988 2.092263 3.042030 11 12 13 14 15 11 C 0.000000 12 C 2.505998 0.000000 13 H 1.084949 2.633758 0.000000 14 H 1.086948 3.170173 1.751101 0.000000 15 H 3.486478 1.073331 3.704803 4.079017 0.000000 16 H 2.765976 1.074533 2.445423 3.465494 1.824410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459990 -0.110045 0.468656 2 1 0 1.333025 -0.215383 1.532755 3 6 0 0.760666 1.074307 -0.150534 4 6 0 2.187195 -0.985615 -0.191137 5 1 0 2.665734 -1.810441 0.301509 6 1 0 2.332820 -0.916230 -1.253493 7 1 0 0.918300 1.078294 -1.223967 8 1 0 1.188923 1.991506 0.245440 9 6 0 -1.459922 -0.110088 -0.468624 10 1 0 -1.332820 -0.215569 -1.532693 11 6 0 -0.760583 1.074308 0.150483 12 6 0 -2.187327 -0.985491 0.191167 13 1 0 -0.918231 1.078369 1.223910 14 1 0 -1.188850 1.991471 -0.245568 15 1 0 -2.665900 -1.810315 -0.301451 16 1 0 -2.333108 -0.915958 1.253492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7474154 2.1858759 1.7837067 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 218.7395113498 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) = -231.691666902 A.U. after 11 cycles Convg = 0.4633D-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= 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 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. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 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 -- -11.16996 -11.16967 -11.16879 -11.16860 -11.15426 Alpha occ. eigenvalues -- -11.15425 -1.09910 -1.04821 -0.97732 -0.86483 Alpha occ. eigenvalues -- -0.75868 -0.75502 -0.64665 -0.63625 -0.60000 Alpha occ. eigenvalues -- -0.59903 -0.55352 -0.52384 -0.49994 -0.47378 Alpha occ. eigenvalues -- -0.46620 -0.36012 -0.35785 Alpha virt. eigenvalues -- 0.19002 0.19681 0.28440 0.28765 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35711 0.36480 0.37669 Alpha virt. eigenvalues -- 0.38331 0.38902 0.44020 0.50070 0.52798 Alpha virt. eigenvalues -- 0.59279 0.61881 0.84686 0.90495 0.93239 Alpha virt. eigenvalues -- 0.94757 0.94783 1.01702 1.02379 1.05180 Alpha virt. eigenvalues -- 1.08798 1.09199 1.12185 1.12280 1.14998 Alpha virt. eigenvalues -- 1.19761 1.23026 1.27923 1.30678 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37255 1.40327 1.40435 1.44115 Alpha virt. eigenvalues -- 1.46240 1.48671 1.62147 1.62815 1.65859 Alpha virt. eigenvalues -- 1.72968 1.76957 1.97855 2.18682 2.25563 Alpha virt. eigenvalues -- 2.49050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266825 0.398144 0.267117 0.548989 -0.051126 -0.055095 2 H 0.398144 0.460957 -0.041237 -0.040188 -0.002163 0.002328 3 C 0.267117 -0.041237 5.458639 -0.078407 0.002631 -0.001969 4 C 0.548989 -0.040188 -0.078407 5.187679 0.396363 0.400002 5 H -0.051126 -0.002163 0.002631 0.396363 0.467190 -0.021822 6 H -0.055095 0.002328 -0.001969 0.400002 -0.021822 0.472013 7 H -0.050533 0.002266 0.391222 0.001956 0.000057 0.002360 8 H -0.048819 -0.000150 0.387704 0.000530 -0.000064 0.000080 9 C 0.001779 0.000187 -0.090326 0.000694 0.000006 0.000027 10 H 0.000187 0.000019 -0.000411 0.000060 0.000001 0.000028 11 C -0.090334 -0.000411 0.248418 0.000856 -0.000071 0.000001 12 C 0.000693 0.000060 0.000857 -0.000065 0.000004 0.000000 13 H -0.001266 0.001950 -0.041210 0.000081 0.000001 0.000004 14 H 0.003921 -0.000024 -0.044997 -0.000049 0.000001 0.000000 15 H 0.000006 0.000001 -0.000071 0.000004 0.000000 0.000000 16 H 0.000027 0.000028 0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.050533 -0.048819 0.001779 0.000187 -0.090334 0.000693 2 H 0.002266 -0.000150 0.000187 0.000019 -0.000411 0.000060 3 C 0.391222 0.387704 -0.090326 -0.000411 0.248418 0.000857 4 C 0.001956 0.000530 0.000694 0.000060 0.000856 -0.000065 5 H 0.000057 -0.000064 0.000006 0.000001 -0.000071 0.000004 6 H 0.002360 0.000080 0.000027 0.000028 0.000001 0.000000 7 H 0.501019 -0.023222 -0.001266 0.001951 -0.041212 0.000081 8 H -0.023222 0.503775 0.003921 -0.000024 -0.044997 -0.000049 9 C -0.001266 0.003921 5.266810 0.398144 0.267114 0.548995 10 H 0.001951 -0.000024 0.398144 0.460964 -0.041240 -0.040189 11 C -0.041212 -0.044997 0.267114 -0.041240 5.458650 -0.078400 12 C 0.000081 -0.000049 0.548995 -0.040189 -0.078400 5.187677 13 H 0.002909 -0.001289 -0.050534 0.002266 0.391220 0.001956 14 H -0.001289 -0.001412 -0.048821 -0.000149 0.387702 0.000529 15 H 0.000001 0.000001 -0.051126 -0.002164 0.002631 0.396364 16 H 0.000004 0.000000 -0.055095 0.002328 -0.001969 0.400002 13 14 15 16 1 C -0.001266 0.003921 0.000006 0.000027 2 H 0.001950 -0.000024 0.000001 0.000028 3 C -0.041210 -0.044997 -0.000071 0.000001 4 C 0.000081 -0.000049 0.000004 0.000000 5 H 0.000001 0.000001 0.000000 0.000000 6 H 0.000004 0.000000 0.000000 0.000000 7 H 0.002909 -0.001289 0.000001 0.000004 8 H -0.001289 -0.001412 0.000001 0.000000 9 C -0.050534 -0.048821 -0.051126 -0.055095 10 H 0.002266 -0.000149 -0.002164 0.002328 11 C 0.391220 0.387702 0.002631 -0.001969 12 C 0.001956 0.000529 0.396364 0.400002 13 H 0.501018 -0.023221 0.000057 0.002360 14 H -0.023221 0.503777 -0.000064 0.000080 15 H 0.000057 -0.000064 0.467190 -0.021822 16 H 0.002360 0.000080 -0.021822 0.472014 Mulliken atomic charges: 1 1 C -0.190516 2 H 0.218232 3 C -0.457960 4 C -0.418506 5 H 0.208993 6 H 0.202043 7 H 0.213697 8 H 0.224015 9 C -0.190508 10 H 0.218229 11 C -0.457958 12 C -0.418513 13 H 0.213698 14 H 0.224017 15 H 0.208993 16 H 0.202043 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027717 2 H 0.000000 3 C -0.020248 4 C -0.007470 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.027721 10 H 0.000000 11 C -0.020242 12 C -0.007478 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 0.012754 2 H 0.013610 3 C 0.101870 4 C -0.133320 5 H 0.032785 6 H 0.035484 7 H -0.020657 8 H -0.042524 9 C 0.012760 10 H 0.013606 11 C 0.101876 12 C -0.133322 13 H -0.020658 14 H -0.042531 15 H 0.032784 16 H 0.035483 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026364 2 H 0.000000 3 C 0.038689 4 C -0.065050 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.026366 10 H 0.000000 11 C 0.038687 12 C -0.065056 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): = 735.8824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3801 Z= 0.0000 Tot= 0.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7318 YY= -38.3933 ZZ= -36.3688 XY= 0.0000 XZ= -0.6218 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9005 YY= 0.4380 ZZ= 2.4625 XY= 0.0000 XZ= -0.6218 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= 1.2417 ZZZ= 0.0002 XYY= 0.0007 XXY= -8.2210 XXZ= 0.0016 XZZ= 0.0004 YZZ= -0.8688 YYZ= -0.0005 XYZ= -0.3128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3319 YYYY= -250.1686 ZZZZ= -92.9508 XXXY= 0.0038 XXXZ= -8.4806 YYYX= -0.0012 YYYZ= 0.0002 ZZZX= -3.2536 ZZZY= 0.0012 XXYY= -136.6747 XXZZ= -121.0701 YYZZ= -59.6564 XXYZ= 0.0003 YYXZ= 3.8741 ZZXY= -0.0005 N-N= 2.187395113498D+02 E-N=-9.757304573478D+02 KE= 2.312798361423D+02 Exact polarizability: 54.760 0.000 59.692 -9.375 0.002 53.742 Approx polarizability: 40.433 0.000 50.310 -8.603 0.002 50.300 Full mass-weighted force constant matrix: Low frequencies --- -6.3160 -3.5593 -2.3434 -0.0009 -0.0005 -0.0003 Low frequencies --- 62.8332 97.5014 113.3725 Diagonal vibrational polarizability: 4.0468399 2.1145159 0.7144409 Diagonal vibrational hyperpolarizability: 0.0714904 -90.9787276 -0.0088838 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 -- 62.8324 97.5007 113.3725 Red. masses -- 2.4636 2.2021 2.1820 Frc consts -- 0.0057 0.0123 0.0165 IR Inten -- 0.0308 0.0259 0.0133 Raman Activ -- 17.1879 6.2247 4.3371 Depolar (P) -- 0.7421 0.7500 0.7408 Depolar (U) -- 0.8519 0.8571 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.12 0.12 0.02 0.13 0.07 0.00 2 1 -0.20 -0.26 -0.07 0.37 0.27 0.07 0.27 0.25 0.04 3 6 0.00 -0.04 0.02 0.02 0.07 0.03 -0.02 -0.07 -0.10 4 6 0.21 0.11 -0.03 -0.13 -0.03 -0.05 0.11 0.00 0.07 5 1 0.21 0.08 -0.07 -0.08 -0.01 -0.06 0.23 0.13 0.16 6 1 0.41 0.29 0.01 -0.39 -0.18 -0.09 -0.03 -0.18 0.04 7 1 0.04 0.03 0.03 0.01 0.08 0.03 -0.16 -0.22 -0.12 8 1 0.00 -0.06 0.09 -0.05 0.10 0.02 0.00 0.01 -0.29 9 6 0.01 -0.08 0.03 0.12 -0.12 0.02 -0.13 0.07 0.00 10 1 0.20 -0.26 0.07 0.37 -0.27 0.07 -0.27 0.25 -0.04 11 6 0.00 -0.04 -0.02 0.02 -0.07 0.03 0.02 -0.07 0.10 12 6 -0.21 0.11 0.03 -0.13 0.03 -0.05 -0.11 0.00 -0.07 13 1 -0.04 0.03 -0.03 0.01 -0.08 0.03 0.16 -0.22 0.12 14 1 0.00 -0.06 -0.09 -0.05 -0.10 0.02 0.00 0.01 0.29 15 1 -0.21 0.08 0.07 -0.08 0.01 -0.06 -0.23 0.13 -0.16 16 1 -0.41 0.29 -0.01 -0.39 0.18 -0.09 0.02 -0.18 -0.04 4 5 6 A A A Frequencies -- 289.7627 386.5902 465.5946 Red. masses -- 2.1473 1.7109 2.1418 Frc consts -- 0.1062 0.1507 0.2736 IR Inten -- 0.0332 2.7916 0.4521 Raman Activ -- 3.3485 2.1796 5.1072 Depolar (P) -- 0.7405 0.7500 0.1283 Depolar (U) -- 0.8509 0.8571 0.2274 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.10 -0.03 0.06 -0.06 -0.07 -0.01 0.12 2 1 0.36 0.03 0.13 -0.27 -0.04 -0.10 -0.07 -0.03 0.11 3 6 0.03 -0.03 0.14 0.07 0.13 -0.01 -0.04 -0.10 -0.03 4 6 0.01 0.02 -0.06 -0.03 -0.02 0.04 -0.07 0.11 -0.03 5 1 0.17 0.04 -0.19 -0.30 -0.13 0.12 0.05 0.07 -0.23 6 1 -0.25 0.03 -0.10 0.24 0.02 0.08 -0.20 0.31 -0.03 7 1 0.21 0.08 0.16 0.17 0.33 0.01 -0.10 -0.37 -0.04 8 1 -0.10 -0.03 0.27 -0.06 0.09 0.22 0.02 -0.02 -0.28 9 6 -0.13 0.00 -0.10 -0.03 -0.06 -0.06 0.07 -0.01 -0.12 10 1 -0.36 0.03 -0.13 -0.27 0.04 -0.10 0.07 -0.03 -0.11 11 6 -0.03 -0.03 -0.14 0.07 -0.13 -0.01 0.04 -0.10 0.03 12 6 -0.01 0.02 0.06 -0.03 0.02 0.04 0.07 0.11 0.03 13 1 -0.21 0.08 -0.16 0.17 -0.33 0.01 0.10 -0.37 0.04 14 1 0.10 -0.03 -0.27 -0.06 -0.09 0.22 -0.02 -0.02 0.28 15 1 -0.17 0.04 0.19 -0.30 0.13 0.12 -0.05 0.07 0.23 16 1 0.25 0.03 0.10 0.24 -0.02 0.08 0.20 0.31 0.03 7 8 9 A A A Frequencies -- 483.8846 683.0774 729.2100 Red. masses -- 2.0145 1.4802 1.4006 Frc consts -- 0.2779 0.4069 0.4388 IR Inten -- 0.2465 8.0787 17.3501 Raman Activ -- 5.1441 22.6839 0.3648 Depolar (P) -- 0.7500 0.7081 0.7500 Depolar (U) -- 0.8571 0.8291 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.11 0.12 0.04 0.05 -0.09 -0.03 0.00 2 1 -0.19 -0.09 0.08 -0.14 -0.16 0.00 0.08 0.16 0.04 3 6 0.12 -0.01 -0.05 0.05 0.02 -0.01 0.07 -0.01 -0.04 4 6 -0.08 0.10 -0.03 0.00 -0.03 -0.01 -0.02 0.04 0.01 5 1 -0.18 -0.09 -0.26 -0.38 -0.33 -0.14 0.32 0.25 0.03 6 1 -0.05 0.39 0.00 0.24 0.21 0.04 -0.26 -0.06 -0.03 7 1 0.14 -0.24 -0.04 0.00 -0.13 -0.02 0.28 0.21 0.00 8 1 0.12 0.06 -0.22 -0.02 0.12 -0.17 0.05 -0.13 0.26 9 6 -0.02 -0.02 0.11 -0.12 0.04 -0.05 -0.09 0.03 0.00 10 1 -0.19 0.09 0.08 0.14 -0.16 0.00 0.08 -0.16 0.04 11 6 0.12 0.01 -0.05 -0.05 0.02 0.01 0.07 0.01 -0.04 12 6 -0.08 -0.10 -0.03 0.00 -0.03 0.01 -0.02 -0.04 0.01 13 1 0.14 0.24 -0.04 0.00 -0.13 0.02 0.28 -0.21 0.00 14 1 0.12 -0.06 -0.22 0.02 0.12 0.18 0.05 0.13 0.26 15 1 -0.18 0.09 -0.26 0.38 -0.33 0.14 0.32 -0.25 0.03 16 1 -0.05 -0.39 0.00 -0.24 0.21 -0.04 -0.26 0.06 -0.03 10 11 12 A A A Frequencies -- 878.1557 928.9775 1050.9646 Red. masses -- 2.3742 1.9784 1.3503 Frc consts -- 1.0787 1.0059 0.8787 IR Inten -- 0.1825 0.4082 2.9292 Raman Activ -- 15.7848 2.9169 2.2124 Depolar (P) -- 0.2011 0.7500 0.2630 Depolar (U) -- 0.3349 0.8571 0.4165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.07 0.06 -0.06 0.10 -0.01 0.00 -0.01 2 1 -0.10 0.05 -0.09 -0.02 -0.02 0.10 0.15 -0.24 -0.01 3 6 -0.08 -0.17 0.03 -0.09 0.05 -0.11 -0.04 0.03 0.10 4 6 -0.04 0.06 0.00 0.04 -0.06 0.02 -0.01 0.02 -0.05 5 1 -0.33 -0.02 0.15 0.09 -0.22 -0.29 -0.10 0.15 0.27 6 1 0.17 -0.02 0.03 -0.11 0.21 0.01 0.19 -0.27 -0.03 7 1 0.02 0.12 0.05 0.21 0.24 -0.06 -0.06 -0.33 0.10 8 1 -0.38 -0.13 0.27 -0.33 0.04 0.18 0.04 0.12 -0.22 9 6 -0.02 0.12 0.07 0.06 0.06 0.10 0.01 0.00 0.01 10 1 0.10 0.05 0.09 -0.02 0.02 0.09 -0.15 -0.24 0.01 11 6 0.08 -0.17 -0.03 -0.09 -0.05 -0.11 0.04 0.03 -0.10 12 6 0.04 0.06 0.00 0.04 0.06 0.02 0.01 0.02 0.05 13 1 -0.02 0.12 -0.05 0.21 -0.24 -0.06 0.06 -0.33 -0.10 14 1 0.38 -0.13 -0.27 -0.33 -0.04 0.18 -0.04 0.12 0.22 15 1 0.33 -0.02 -0.15 0.09 0.22 -0.29 0.10 0.15 -0.27 16 1 -0.17 -0.02 -0.03 -0.11 -0.21 0.01 -0.19 -0.27 0.03 13 14 15 A A A Frequencies -- 1072.5875 1077.3376 1108.2525 Red. masses -- 1.8484 3.0889 1.2243 Frc consts -- 1.2529 2.1123 0.8860 IR Inten -- 13.1812 0.6031 100.8901 Raman Activ -- 1.3686 13.0237 0.4289 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.02 -0.03 0.04 -0.05 -0.01 -0.01 0.00 2 1 -0.05 -0.09 0.01 0.02 0.09 -0.05 -0.21 -0.17 -0.04 3 6 0.04 0.17 0.02 0.27 -0.09 -0.02 0.01 0.03 0.00 4 6 -0.01 -0.06 0.00 -0.05 0.06 -0.02 0.08 0.05 0.01 5 1 0.42 0.17 -0.03 -0.06 0.19 0.20 -0.19 -0.14 -0.04 6 1 -0.03 0.02 0.00 0.10 -0.06 0.00 -0.48 -0.34 -0.09 7 1 -0.22 -0.12 -0.03 0.37 -0.16 -0.01 -0.02 -0.02 0.00 8 1 0.02 0.30 -0.30 0.35 -0.14 0.02 0.01 0.05 -0.06 9 6 -0.04 0.06 0.02 0.03 0.04 0.05 -0.01 0.01 0.00 10 1 -0.05 0.09 0.01 -0.02 0.09 0.05 -0.21 0.17 -0.04 11 6 0.03 -0.17 0.02 -0.27 -0.09 0.02 0.01 -0.03 0.00 12 6 -0.01 0.06 0.00 0.05 0.06 0.02 0.08 -0.05 0.01 13 1 -0.22 0.12 -0.03 -0.37 -0.16 0.01 -0.02 0.02 0.00 14 1 0.02 -0.30 -0.30 -0.35 -0.14 -0.02 0.01 -0.05 -0.06 15 1 0.42 -0.17 -0.03 0.06 0.19 -0.20 -0.19 0.14 -0.04 16 1 -0.03 -0.02 0.00 -0.10 -0.06 0.00 -0.48 0.34 -0.09 16 17 18 A A A Frequencies -- 1110.6446 1158.9051 1163.0823 Red. masses -- 1.2520 1.2154 1.1882 Frc consts -- 0.9099 0.9618 0.9470 IR Inten -- 43.1453 0.9774 0.6342 Raman Activ -- 2.8210 0.2460 8.5799 Depolar (P) -- 0.7498 0.7500 0.6732 Depolar (U) -- 0.8570 0.8571 0.8047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 -0.02 -0.04 -0.06 -0.04 -0.01 2 1 0.16 0.12 0.03 0.14 0.40 0.02 0.46 0.31 0.09 3 6 -0.01 0.00 0.00 0.02 0.02 0.02 -0.01 0.01 0.01 4 6 -0.08 -0.06 -0.01 0.04 -0.01 0.05 0.04 0.03 0.01 5 1 0.29 0.18 0.04 -0.10 -0.25 -0.24 -0.32 -0.21 -0.05 6 1 0.46 0.33 0.09 -0.11 0.23 0.04 0.13 0.08 0.02 7 1 -0.03 0.01 0.00 -0.28 0.08 -0.03 -0.04 -0.02 0.00 8 1 -0.04 0.01 0.01 0.17 -0.04 -0.02 0.07 -0.04 0.02 9 6 -0.01 0.00 0.00 -0.05 0.02 -0.04 0.06 -0.04 0.01 10 1 -0.16 0.12 -0.03 0.14 -0.40 0.02 -0.46 0.31 -0.09 11 6 0.01 0.00 0.00 0.02 -0.02 0.02 0.01 0.01 -0.01 12 6 0.08 -0.06 0.01 0.04 0.01 0.05 -0.04 0.03 -0.01 13 1 0.03 0.01 0.00 -0.28 -0.08 -0.03 0.04 -0.02 0.00 14 1 0.04 0.01 -0.01 0.17 0.04 -0.02 -0.07 -0.04 -0.02 15 1 -0.29 0.18 -0.04 -0.10 0.25 -0.24 0.32 -0.21 0.05 16 1 -0.46 0.33 -0.09 -0.11 -0.23 0.04 -0.13 0.08 -0.02 19 20 21 A A A Frequencies -- 1181.0570 1306.1952 1376.2392 Red. masses -- 1.3556 1.9523 1.1611 Frc consts -- 1.1141 1.9626 1.2957 IR Inten -- 6.9185 0.0127 0.5791 Raman Activ -- 1.6365 1.7081 21.3153 Depolar (P) -- 0.7500 0.6010 0.3740 Depolar (U) -- 0.8571 0.7508 0.5444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.03 -0.02 0.06 -0.11 0.05 0.02 0.01 2 1 0.49 0.03 0.11 -0.18 0.27 -0.11 -0.04 -0.05 -0.01 3 6 0.00 0.05 -0.01 0.01 -0.01 0.14 -0.06 0.00 0.02 4 6 0.03 0.04 -0.03 0.03 -0.05 0.05 -0.02 0.01 0.00 5 1 -0.30 -0.06 0.12 0.16 -0.15 -0.25 -0.05 0.00 0.03 6 1 0.18 -0.15 -0.02 -0.18 0.22 0.03 0.02 0.04 0.01 7 1 0.17 -0.11 0.01 -0.07 -0.30 0.12 -0.12 0.06 0.01 8 1 -0.11 0.11 -0.05 0.10 0.06 -0.14 0.58 -0.34 0.10 9 6 -0.06 0.07 0.03 0.02 0.06 0.11 -0.05 0.02 -0.01 10 1 0.49 -0.03 0.11 0.18 0.27 0.11 0.04 -0.05 0.01 11 6 0.00 -0.05 -0.01 -0.01 -0.01 -0.14 0.06 0.00 -0.02 12 6 0.03 -0.04 -0.03 -0.03 -0.05 -0.05 0.02 0.01 0.00 13 1 0.17 0.11 0.01 0.07 -0.30 -0.12 0.12 0.06 -0.01 14 1 -0.11 -0.11 -0.05 -0.10 0.06 0.14 -0.58 -0.34 -0.10 15 1 -0.30 0.06 0.12 -0.16 -0.15 0.25 0.05 0.00 -0.03 16 1 0.18 0.15 -0.02 0.18 0.22 -0.03 -0.02 0.04 -0.01 22 23 24 A A A Frequencies -- 1386.9400 1464.0391 1465.1609 Red. masses -- 1.3259 1.2618 1.2490 Frc consts -- 1.5027 1.5935 1.5797 IR Inten -- 0.6699 0.0423 1.3070 Raman Activ -- 11.2654 21.4419 25.8554 Depolar (P) -- 0.7500 0.3108 0.7500 Depolar (U) -- 0.8571 0.4742 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.07 -0.01 0.00 0.06 -0.01 -0.01 0.06 2 1 -0.01 0.09 -0.07 -0.34 0.47 0.07 -0.35 0.49 0.07 3 6 -0.02 -0.01 0.06 -0.03 0.01 0.00 0.01 -0.01 0.02 4 6 0.02 -0.04 0.03 0.02 -0.02 -0.08 0.02 -0.01 -0.08 5 1 0.10 -0.10 -0.16 0.00 -0.01 -0.03 0.00 0.01 -0.01 6 1 -0.07 0.09 0.01 0.19 -0.25 -0.07 0.17 -0.24 -0.08 7 1 0.45 -0.36 0.13 0.19 -0.08 0.03 -0.01 -0.05 0.02 8 1 -0.20 0.13 -0.06 0.04 -0.02 0.00 -0.13 0.06 0.01 9 6 -0.03 -0.04 -0.07 0.01 0.00 -0.06 -0.01 0.01 0.06 10 1 -0.01 -0.09 -0.07 0.34 0.47 -0.07 -0.35 -0.49 0.07 11 6 -0.02 0.01 0.06 0.03 0.01 0.00 0.01 0.01 0.02 12 6 0.02 0.04 0.03 -0.02 -0.02 0.08 0.02 0.01 -0.08 13 1 0.45 0.36 0.13 -0.19 -0.08 -0.03 -0.01 0.05 0.02 14 1 -0.20 -0.13 -0.06 -0.04 -0.02 0.00 -0.13 -0.06 0.01 15 1 0.10 0.10 -0.16 0.00 -0.01 0.03 0.00 -0.01 -0.01 16 1 -0.07 -0.09 0.01 -0.19 -0.25 0.07 0.17 0.24 -0.08 25 26 27 A A A Frequencies -- 1484.2002 1511.4138 1614.4249 Red. masses -- 1.2421 1.3229 1.1717 Frc consts -- 1.6121 1.7805 1.7992 IR Inten -- 1.0423 1.4604 2.2859 Raman Activ -- 6.8555 3.4617 11.1040 Depolar (P) -- 0.4953 0.7500 0.1593 Depolar (U) -- 0.6625 0.8571 0.2748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.01 -0.02 -0.03 0.04 -0.06 -0.02 2 1 0.13 -0.15 -0.03 0.06 -0.04 -0.03 -0.10 0.16 -0.02 3 6 -0.07 0.02 -0.05 0.08 -0.08 0.01 -0.02 0.00 0.01 4 6 0.00 -0.01 0.02 0.00 0.01 0.02 0.01 -0.01 -0.02 5 1 0.04 -0.06 -0.09 -0.02 0.04 0.06 -0.18 0.15 0.40 6 1 -0.01 0.04 0.02 -0.09 0.09 0.01 -0.23 0.34 -0.01 7 1 0.62 -0.20 0.05 -0.24 0.12 -0.03 0.16 0.09 0.03 8 1 0.04 -0.06 0.01 -0.57 0.24 -0.04 0.01 0.07 -0.17 9 6 0.01 0.03 0.03 -0.01 0.02 -0.03 -0.04 -0.06 0.02 10 1 -0.13 -0.15 0.03 0.06 0.04 -0.03 0.10 0.16 0.02 11 6 0.07 0.02 0.05 0.08 0.08 0.01 0.02 0.00 -0.01 12 6 0.00 -0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.01 0.02 13 1 -0.62 -0.20 -0.05 -0.24 -0.12 -0.03 -0.16 0.09 -0.03 14 1 -0.04 -0.06 -0.01 -0.57 -0.24 -0.04 -0.01 0.07 0.17 15 1 -0.04 -0.06 0.09 -0.02 -0.04 0.06 0.18 0.15 -0.40 16 1 0.01 0.04 -0.02 -0.09 -0.09 0.01 0.23 0.34 0.01 28 29 30 A A A Frequencies -- 1617.7161 1645.5656 1649.9699 Red. masses -- 1.1925 1.0835 1.1031 Frc consts -- 1.8388 1.7287 1.7693 IR Inten -- 3.0795 15.8087 1.3105 Raman Activ -- 16.4982 17.8221 12.1404 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.00 2 1 -0.11 0.18 -0.02 0.00 0.02 0.01 0.05 -0.04 0.00 3 6 -0.02 0.02 0.01 -0.02 -0.04 0.03 -0.01 -0.05 0.03 4 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 5 1 -0.19 0.16 0.43 0.01 -0.01 -0.02 0.05 -0.05 -0.13 6 1 -0.24 0.36 -0.02 0.02 -0.02 0.00 0.08 -0.10 0.01 7 1 0.11 -0.05 0.02 0.21 0.45 0.05 0.14 0.46 0.04 8 1 0.03 0.02 -0.05 0.11 0.13 -0.46 0.12 0.11 -0.44 9 6 0.05 0.07 -0.02 -0.01 0.00 0.00 0.02 0.01 0.00 10 1 -0.11 -0.18 -0.02 0.00 -0.02 0.01 -0.05 -0.04 0.00 11 6 -0.02 -0.02 0.01 -0.02 0.04 0.03 0.01 -0.05 -0.03 12 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 0.11 0.05 0.02 0.21 -0.45 0.05 -0.14 0.46 -0.04 14 1 0.03 -0.02 -0.05 0.11 -0.13 -0.47 -0.12 0.11 0.44 15 1 -0.19 -0.16 0.43 0.01 0.01 -0.02 -0.05 -0.05 0.13 16 1 -0.24 -0.36 -0.02 0.02 0.02 0.00 -0.08 -0.10 -0.01 31 32 33 A A A Frequencies -- 1858.4001 1858.9000 3184.3733 Red. masses -- 4.0333 4.0989 1.0616 Frc consts -- 8.2071 8.3450 6.3425 IR Inten -- 8.7296 6.5625 15.8888 Raman Activ -- 12.3710 31.8353 44.1626 Depolar (P) -- 0.7499 0.0253 0.7500 Depolar (U) -- 0.8571 0.0494 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.20 0.10 -0.16 0.20 0.10 0.00 0.00 0.00 2 1 0.13 -0.23 0.13 0.13 -0.22 0.13 0.00 0.00 0.00 3 6 0.02 -0.02 -0.01 0.02 -0.03 -0.01 -0.02 -0.04 0.00 4 6 0.14 -0.17 -0.12 0.14 -0.17 -0.12 0.00 0.00 0.00 5 1 -0.03 -0.04 0.34 -0.03 -0.05 0.33 0.00 0.00 0.00 6 1 -0.17 0.29 -0.17 -0.17 0.29 -0.17 0.00 0.00 0.01 7 1 -0.09 0.08 -0.02 -0.06 0.10 -0.01 0.04 -0.01 -0.30 8 1 0.05 -0.06 0.05 0.06 -0.06 0.02 0.24 0.54 0.24 9 6 -0.15 -0.20 0.10 0.16 0.20 -0.10 0.00 0.00 0.00 10 1 0.13 0.22 0.13 -0.13 -0.22 -0.13 0.00 0.00 0.00 11 6 0.02 0.02 -0.01 -0.02 -0.03 0.01 -0.02 0.04 0.00 12 6 0.14 0.17 -0.12 -0.14 -0.17 0.12 0.00 0.00 0.00 13 1 -0.09 -0.07 -0.02 0.06 0.10 0.01 0.04 0.01 -0.30 14 1 0.05 0.06 0.05 -0.06 -0.06 -0.02 0.24 -0.54 0.24 15 1 -0.03 0.04 0.33 0.03 -0.05 -0.34 0.00 0.00 0.00 16 1 -0.17 -0.29 -0.17 0.17 0.29 0.17 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3197.9471 3224.9302 3241.2776 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3833 6.7527 6.8008 IR Inten -- 51.5851 7.2015 27.3125 Raman Activ -- 185.0535 104.2066 24.5338 Depolar (P) -- 0.0844 0.7462 0.7500 Depolar (U) -- 0.1556 0.8547 0.8571 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 0.01 2 1 0.00 0.00 -0.01 0.01 0.00 -0.06 0.02 0.01 -0.11 3 6 -0.02 -0.04 0.02 -0.01 -0.03 -0.06 0.00 -0.02 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 6 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 7 1 0.05 -0.01 -0.40 -0.08 0.00 0.57 -0.09 0.00 0.62 8 1 0.22 0.48 0.22 0.16 0.34 0.14 0.12 0.24 0.10 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 0.01 -0.01 0.00 0.06 0.02 -0.01 -0.11 11 6 0.02 -0.04 -0.02 0.01 -0.03 0.06 0.00 0.02 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.01 0.40 0.08 0.00 -0.57 -0.09 0.00 0.63 14 1 -0.22 0.48 -0.22 -0.16 0.34 -0.14 0.12 -0.24 0.10 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3303.2723 3304.9634 3316.7283 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8804 6.8783 7.0341 IR Inten -- 2.1241 36.9565 6.4898 Raman Activ -- 21.4107 21.0189 6.6360 Depolar (P) -- 0.5710 0.7500 0.7366 Depolar (U) -- 0.7269 0.8571 0.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 0.01 -0.04 0.01 0.00 -0.04 2 1 -0.06 -0.05 0.53 -0.06 -0.05 0.50 -0.05 -0.04 0.44 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.03 5 1 -0.15 0.26 -0.16 -0.16 0.28 -0.17 0.11 -0.20 0.12 6 1 -0.04 -0.02 0.29 -0.04 -0.02 0.31 0.06 0.03 -0.45 7 1 0.00 0.00 0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 8 1 0.01 0.03 0.01 0.01 0.03 0.01 0.01 0.03 0.01 9 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.01 0.00 -0.04 10 1 0.06 -0.05 -0.53 -0.06 0.05 0.50 -0.06 0.04 0.46 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.03 13 1 0.00 0.00 -0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 14 1 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 15 1 0.15 0.27 0.17 -0.16 -0.28 -0.17 0.12 0.20 0.13 16 1 0.04 -0.02 -0.29 -0.04 0.02 0.31 0.06 -0.03 -0.47 40 41 42 A A A Frequencies -- 3316.8367 3385.3949 3385.7824 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0233 7.5217 7.5231 IR Inten -- 2.6537 9.9049 32.1427 Raman Activ -- 224.0466 77.9068 47.9823 Depolar (P) -- 0.1365 0.5400 0.7500 Depolar (U) -- 0.2402 0.7013 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.05 0.04 -0.44 -0.01 -0.01 0.11 0.02 0.01 -0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.03 -0.02 0.04 -0.05 0.02 -0.04 0.06 5 1 -0.13 0.22 -0.14 0.24 -0.42 0.24 -0.25 0.42 -0.25 6 1 -0.06 -0.03 0.48 -0.06 -0.02 0.42 0.06 0.02 -0.43 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.05 0.04 0.42 0.02 -0.01 -0.12 0.02 -0.01 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.02 0.03 0.02 0.04 0.06 0.02 0.04 0.05 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 14 1 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.12 0.21 0.13 -0.25 -0.43 -0.25 -0.24 -0.42 -0.24 16 1 0.06 -0.03 -0.46 0.06 -0.02 -0.43 0.06 -0.02 -0.42 ------------------- - 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 6 and mass 12.00000 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 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 314.00918 825.637551011.79258 X 0.99996 0.00000 -0.00924 Y 0.00000 1.00000 0.00000 Z 0.00924 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27583 0.10491 0.08560 Rotational constants (GHZ): 5.74742 2.18588 1.78371 Zero-point vibrational energy 401601.1 (Joules/Mol) 95.98497 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.40 140.28 163.12 416.90 556.22 (Kelvin) 669.89 696.20 982.79 1049.17 1263.47 1336.59 1512.10 1543.21 1550.05 1594.53 1597.97 1667.40 1673.41 1699.28 1879.32 1980.10 1995.49 2106.42 2108.04 2135.43 2174.58 2322.79 2327.53 2367.60 2373.94 2673.82 2674.54 4581.60 4601.13 4639.95 4663.47 4752.67 4755.10 4772.03 4772.18 4870.82 4871.38 Zero-point correction= 0.152962 (Hartree/Particle) Thermal correction to Energy= 0.159875 Thermal correction to Enthalpy= 0.160819 Thermal correction to Gibbs Free Energy= 0.121519 Sum of electronic and zero-point Energies= -231.538705 Sum of electronic and thermal Energies= -231.531792 Sum of electronic and thermal Enthalpies= -231.530848 Sum of electronic and thermal Free Energies= -231.570148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.323 23.329 82.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.545 17.368 16.520 Vibration 1 0.597 1.972 4.366 Vibration 2 0.603 1.951 3.504 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.326 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.127404D-55 -55.894817 -128.702572 Total V=0 0.290116D+15 14.462571 33.301300 Vib (Bot) 0.237754D-68 -68.623872 -158.012305 Vib (Bot) 1 0.328546D+01 0.516596 1.189506 Vib (Bot) 2 0.210589D+01 0.323436 0.744738 Vib (Bot) 3 0.180522D+01 0.256531 0.590685 Vib (Bot) 4 0.660051D+00 -0.180423 -0.415439 Vib (Bot) 5 0.465527D+00 -0.332056 -0.764586 Vib (Bot) 6 0.363619D+00 -0.439354 -1.011650 Vib (Bot) 7 0.344480D+00 -0.462836 -1.065720 Vib (V=0) 0.541397D+02 1.733516 3.991567 Vib (V=0) 1 0.382329D+01 0.582437 1.341111 Vib (V=0) 2 0.266443D+01 0.425605 0.979991 Vib (V=0) 3 0.237319D+01 0.375332 0.864235 Vib (V=0) 4 0.132805D+01 0.123214 0.283712 Vib (V=0) 5 0.118317D+01 0.073045 0.168193 Vib (V=0) 6 0.111824D+01 0.048534 0.111754 Vib (V=0) 7 0.110718D+01 0.044218 0.101815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183340D+06 5.263258 12.119099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067816 0.000019172 -0.000014335 2 1 0.000008362 -0.000016558 0.000004884 3 6 -0.000019568 -0.000005617 0.000017444 4 6 -0.000121600 -0.000003558 0.000009353 5 1 0.000037211 0.000002494 -0.000001470 6 1 -0.000009675 -0.000002613 -0.000045083 7 1 0.000000831 -0.000016499 0.000006511 8 1 0.000021944 0.000007136 0.000009848 9 6 0.000010726 -0.000075697 -0.000001255 10 1 0.000016565 -0.000000058 -0.000007862 11 6 -0.000003366 0.000027158 -0.000014996 12 6 -0.000040244 0.000114367 0.000012885 13 1 0.000015261 0.000004231 -0.000005896 14 1 -0.000000590 -0.000022006 -0.000011376 15 1 0.000010341 -0.000036547 -0.000004362 16 1 0.000005989 0.000004595 0.000045709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121600 RMS 0.000032960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090113 RMS 0.000023901 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 --- 0.00097 0.00208 0.00297 0.01250 0.02405 Eigenvalues --- 0.03097 0.03666 0.03800 0.04756 0.05163 Eigenvalues --- 0.05218 0.05230 0.05292 0.07087 0.08833 Eigenvalues --- 0.09643 0.12647 0.12766 0.12939 0.13837 Eigenvalues --- 0.14048 0.15257 0.15717 0.16338 0.19308 Eigenvalues --- 0.20100 0.24564 0.27242 0.31781 0.33098 Eigenvalues --- 0.36244 0.36337 0.37264 0.37476 0.38894 Eigenvalues --- 0.38930 0.39515 0.39536 0.39963 0.39973 Eigenvalues --- 0.72606 0.743661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 77.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073197 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03488 0.00000 0.00000 0.00003 0.00003 2.03491 R2 2.85038 -0.00001 0.00000 -0.00010 -0.00010 2.85028 R3 2.48610 0.00009 0.00000 0.00013 0.00013 2.48623 R4 2.05026 -0.00001 0.00000 -0.00002 -0.00002 2.05025 R5 2.05403 0.00001 0.00000 0.00002 0.00002 2.05405 R6 2.93048 0.00001 0.00000 0.00014 0.00014 2.93062 R7 2.02830 -0.00003 0.00000 -0.00009 -0.00009 2.02821 R8 2.03057 0.00005 0.00000 0.00011 0.00011 2.03068 R9 8.29816 0.00002 0.00000 -0.00187 -0.00187 8.29628 R10 2.03488 0.00001 0.00000 0.00003 0.00003 2.03491 R11 2.85040 -0.00002 0.00000 -0.00011 -0.00011 2.85028 R12 2.48610 0.00009 0.00000 0.00013 0.00013 2.48623 R13 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R14 2.05403 0.00001 0.00000 0.00002 0.00002 2.05405 R15 2.02830 -0.00003 0.00000 -0.00009 -0.00009 2.02821 R16 2.03057 0.00005 0.00000 0.00011 0.00011 2.03068 A1 2.01286 -0.00004 0.00000 -0.00018 -0.00018 2.01268 A2 2.08940 -0.00002 0.00000 -0.00013 -0.00013 2.08927 A3 2.18093 0.00006 0.00000 0.00031 0.00031 2.18124 A4 1.91949 0.00000 0.00000 0.00007 0.00007 1.91956 A5 1.90747 0.00002 0.00000 0.00003 0.00003 1.90751 A6 1.95533 -0.00001 0.00000 0.00018 0.00018 1.95551 A7 1.87558 0.00000 0.00000 -0.00003 -0.00003 1.87555 A8 1.91195 0.00001 0.00000 0.00006 0.00006 1.91201 A9 1.89209 -0.00001 0.00000 -0.00033 -0.00033 1.89176 A10 2.12669 -0.00003 0.00000 -0.00021 -0.00021 2.12648 A11 2.12677 0.00002 0.00000 0.00013 0.00013 2.12690 A12 2.02972 0.00001 0.00000 0.00008 0.00008 2.02981 A13 2.01284 -0.00003 0.00000 -0.00016 -0.00016 2.01268 A14 2.08940 -0.00002 0.00000 -0.00013 -0.00013 2.08927 A15 2.18095 0.00005 0.00000 0.00028 0.00028 2.18124 A16 1.95535 -0.00002 0.00000 0.00016 0.00016 1.95551 A17 1.91197 0.00001 0.00000 0.00005 0.00005 1.91201 A18 1.89208 -0.00001 0.00000 -0.00032 -0.00032 1.89176 A19 1.91948 0.00000 0.00000 0.00008 0.00008 1.91956 A20 1.90745 0.00002 0.00000 0.00006 0.00006 1.90751 A21 1.87558 0.00000 0.00000 -0.00003 -0.00003 1.87555 A22 2.12669 -0.00003 0.00000 -0.00021 -0.00021 2.12648 A23 2.12677 0.00002 0.00000 0.00012 0.00012 2.12690 A24 2.02972 0.00001 0.00000 0.00009 0.00009 2.02981 D1 -3.10897 -0.00001 0.00000 -0.00130 -0.00130 -3.11027 D2 1.11918 -0.00001 0.00000 -0.00133 -0.00133 1.11785 D3 -0.97819 0.00000 0.00000 -0.00105 -0.00105 -0.97924 D4 0.03315 -0.00001 0.00000 -0.00108 -0.00108 0.03207 D5 -2.02189 -0.00001 0.00000 -0.00111 -0.00111 -2.02299 D6 2.16393 0.00000 0.00000 -0.00083 -0.00084 2.16310 D7 -0.00218 0.00000 0.00000 0.00023 0.00023 -0.00195 D8 3.13643 0.00000 0.00000 0.00021 0.00021 3.13664 D9 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D10 -0.00571 0.00000 0.00000 -0.00002 -0.00002 -0.00573 D11 -1.12070 0.00001 0.00000 0.00070 0.00070 -1.12000 D12 1.01439 0.00001 0.00000 0.00094 0.00094 1.01532 D13 3.05619 0.00000 0.00000 0.00074 0.00074 3.05693 D14 1.01438 0.00001 0.00000 0.00094 0.00094 1.01532 D15 -3.13372 0.00000 0.00000 0.00118 0.00118 -3.13254 D16 -1.09192 0.00000 0.00000 0.00099 0.00099 -1.09093 D17 3.05617 0.00000 0.00000 0.00076 0.00076 3.05693 D18 -1.09193 0.00000 0.00000 0.00100 0.00100 -1.09093 D19 0.94988 0.00000 0.00000 0.00081 0.00081 0.95069 D20 -0.97802 0.00000 0.00000 -0.00122 -0.00122 -0.97924 D21 -3.10882 -0.00001 0.00000 -0.00145 -0.00145 -3.11027 D22 1.11934 -0.00001 0.00000 -0.00149 -0.00149 1.11785 D23 2.16416 0.00000 0.00000 -0.00106 -0.00106 2.16310 D24 0.03336 -0.00001 0.00000 -0.00128 -0.00128 0.03207 D25 -2.02167 -0.00001 0.00000 -0.00133 -0.00133 -2.02299 D26 -0.00218 0.00000 0.00000 0.00023 0.00023 -0.00195 D27 3.13644 0.00000 0.00000 0.00019 0.00019 3.13664 D28 3.13880 0.00000 0.00000 0.00006 0.00006 3.13886 D29 -0.00576 0.00000 0.00000 0.00002 0.00002 -0.00573 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002429 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.211287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 H,3,B6,1,A5,4,D4,0 H,3,B7,1,A6,4,D5,0 C,3,B8,1,A7,4,D6,0 H,9,B9,3,A8,1,D7,0 C,9,B10,3,A9,1,D8,0 C,9,B11,3,A10,1,D9,0 H,11,B12,9,A11,3,D10,0 H,11,B13,9,A12,3,D11,0 H,12,B14,9,A13,3,D12,0 H,12,B15,9,A14,3,D13,0 Variables: B1=1.07681135 B2=1.50835671 B3=1.31558988 B4=1.07333014 B5=1.07453301 B6=1.08495289 B7=1.08694686 B8=2.53672699 B9=1.07681196 B10=1.50836415 B11=1.31558831 B12=1.08494927 B13=1.08694847 B14=1.07333091 B15=1.07453308 A1=115.32827442 A2=124.95788337 A3=121.85014675 A4=121.85507617 A5=109.97873304 A6=109.29012854 A7=95.20513608 A8=93.80267763 A9=34.51830156 A10=137.03723514 A11=109.97806136 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 27 01:12:04 2009.