Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2408877.cx1/Gau-11124.inp -scrdir=/tmp/pbs.2408877.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 11125. 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. 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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: EM64L-G03RevE.01 11-Sep-2007 13-Mar-2009 ****************************************** %chk=/work/alasoro/13march/aurelie_guess+freq_int_dftuccpvdz_intchk1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # guess=read freq ub3lyp/cc-pvdz geom=connectivity -------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------------------------------------------------- stable wavefunction and reoptimize sur le int de larticle fait comme j e peux dft ub3lyp singulet ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00616 -0.01125 -0.00001 C 1.48479 0.00017 0.00451 C -0.6758 1.32091 -0.00355 H -0.37312 -0.60435 -0.86996 H -0.36693 -0.60727 0.87053 H 2.01079 0.90464 0.31711 H 2.03552 -0.91222 -0.23814 H -0.11911 2.23055 -0.24293 H -1.73771 1.40587 0.23647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006164 -0.011251 -0.000009 2 6 0 1.484786 0.000171 0.004506 3 6 0 -0.675805 1.320908 -0.003553 4 1 0 -0.373116 -0.604349 -0.869955 5 1 0 -0.366928 -0.607265 0.870532 6 1 0 2.010786 0.904640 0.317113 7 1 0 2.035521 -0.912223 -0.238139 8 1 0 -0.119115 2.230547 -0.242934 9 1 0 -1.737705 1.405867 0.236473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491000 0.000000 3 C 1.491000 2.532304 0.000000 4 H 1.115000 2.140543 2.132812 0.000000 5 H 1.115000 2.132562 2.139459 1.740501 0.000000 6 H 2.237746 1.092000 2.737494 3.060909 2.871524 7 H 2.244311 1.093000 3.520397 2.509086 2.663440 8 H 2.257749 2.758315 1.093000 2.914499 3.058496 9 H 2.249974 3.523385 1.092000 2.669692 2.516697 6 7 8 9 6 H 0.000000 7 H 1.899976 0.000000 8 H 2.570634 3.810444 0.000000 9 H 3.782713 4.453767 1.878766 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 0.002880 -0.514309 0.003552 2 6 0 1.266326 0.277369 0.009306 3 6 0 -1.265768 0.268604 -0.022147 4 1 0 0.009500 -1.223210 -0.857053 5 1 0 0.000142 -1.199386 0.883260 6 1 0 1.237035 1.327382 0.307767 7 1 0 2.215914 -0.213795 -0.218046 8 1 0 -1.266515 1.331798 -0.275655 9 1 0 -2.216704 -0.212775 0.215461 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7878975 9.4765895 8.0085181 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1042605484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the checkpoint file: /work/alasoro/13march/aurelie_guess+freq_int_dftuccpvdz_intchk1.chk Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 0.9835 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 and R2 integrals in memory in canonical form, NReq= 9950876. SCF Done: E(UB+HF-LYP) = -117.803131867 A.U. after 1 cycles Convg = 0.4879D-08 -V/T = 2.0085 S**2 = 0.9835 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0524 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 8946113. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. Isotropic polarizability for W= 0.000000 32.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19896 -10.19099 -10.17699 -0.77966 -0.64959 Alpha occ. eigenvalues -- -0.56714 -0.45147 -0.43057 -0.40571 -0.36105 Alpha occ. eigenvalues -- -0.35764 -0.20288 Alpha virt. eigenvalues -- -0.04742 0.07272 0.09762 0.10950 0.12623 Alpha virt. eigenvalues -- 0.13931 0.16563 0.22613 0.28659 0.41200 Alpha virt. eigenvalues -- 0.42539 0.48460 0.48593 0.50876 0.53693 Alpha virt. eigenvalues -- 0.54997 0.57270 0.63464 0.64626 0.65917 Alpha virt. eigenvalues -- 0.66512 0.67890 0.69288 0.85689 0.87925 Alpha virt. eigenvalues -- 0.91153 0.95861 0.98201 1.01775 1.26112 Alpha virt. eigenvalues -- 1.30812 1.34771 1.39429 1.42533 1.44727 Alpha virt. eigenvalues -- 1.47175 1.48941 1.56867 1.57979 1.65193 Alpha virt. eigenvalues -- 1.66644 1.69649 1.72277 1.77751 1.78713 Alpha virt. eigenvalues -- 1.85268 1.88162 1.95366 2.04801 2.06862 Alpha virt. eigenvalues -- 2.15429 2.17954 2.20248 2.23193 2.39130 Alpha virt. eigenvalues -- 2.43929 2.52698 2.57440 2.61945 2.80786 Beta occ. eigenvalues -- -10.19895 -10.19072 -10.17724 -0.77953 -0.64986 Beta occ. eigenvalues -- -0.56700 -0.45112 -0.43055 -0.40590 -0.36226 Beta occ. eigenvalues -- -0.35663 -0.20249 Beta virt. eigenvalues -- -0.04769 0.07295 0.09713 0.10980 0.12613 Beta virt. eigenvalues -- 0.13933 0.16563 0.22622 0.28644 0.41297 Beta virt. eigenvalues -- 0.42486 0.48337 0.48677 0.50939 0.53775 Beta virt. eigenvalues -- 0.54845 0.57305 0.63481 0.64618 0.65920 Beta virt. eigenvalues -- 0.66501 0.67900 0.69275 0.85646 0.87803 Beta virt. eigenvalues -- 0.91217 0.95625 0.99007 1.01273 1.26145 Beta virt. eigenvalues -- 1.30892 1.34827 1.39197 1.42250 1.44818 Beta virt. eigenvalues -- 1.47429 1.48978 1.56626 1.58141 1.65751 Beta virt. eigenvalues -- 1.66210 1.69606 1.72263 1.77574 1.78850 Beta virt. eigenvalues -- 1.85287 1.88182 1.95274 2.04693 2.07105 Beta virt. eigenvalues -- 2.15353 2.17981 2.20470 2.22948 2.39159 Beta virt. eigenvalues -- 2.43918 2.52707 2.57213 2.62197 2.80764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.505542 0.446186 0.444849 0.366790 0.366137 -0.034911 2 C 0.446186 4.975072 -0.052892 -0.027142 -0.041351 0.393340 3 C 0.444849 -0.052892 4.978492 -0.041208 -0.027070 -0.007988 4 H 0.366790 -0.027142 -0.041208 0.700399 -0.038908 0.007413 5 H 0.366137 -0.041351 -0.027070 -0.038908 0.701162 0.002179 6 H -0.034911 0.393340 -0.007988 0.007413 0.002179 0.652960 7 H -0.013813 0.374736 0.005390 -0.007226 0.000418 -0.043321 8 H -0.034739 -0.007916 0.394845 0.002740 0.007028 0.003342 9 H -0.013423 0.005328 0.375310 0.000233 -0.006996 0.000467 7 8 9 1 C -0.013813 -0.034739 -0.013423 2 C 0.374736 -0.007916 0.005328 3 C 0.005390 0.394845 0.375310 4 H -0.007226 0.002740 0.000233 5 H 0.000418 0.007028 -0.006996 6 H -0.043321 0.003342 0.000467 7 H 0.663002 0.000469 -0.000415 8 H 0.000469 0.652471 -0.044504 9 H -0.000415 -0.044504 0.664142 Mulliken atomic charges: 1 1 C -0.032618 2 C -0.065363 3 C -0.069727 4 H 0.036909 5 H 0.037400 6 H 0.026519 7 H 0.020759 8 H 0.026264 9 H 0.019858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041691 2 C -0.018086 3 C -0.023605 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000654 -0.040879 0.041018 -0.002559 0.002158 0.000523 2 C -0.040879 1.111745 0.000003 -0.012293 -0.035815 0.008822 3 C 0.041018 0.000003 -1.111619 0.035132 0.012918 -0.001611 4 H -0.002559 -0.012293 0.035132 -0.043656 0.000506 -0.000937 5 H 0.002158 -0.035815 0.012918 0.000506 0.042457 0.000444 6 H 0.000523 0.008822 -0.001611 -0.000937 0.000444 -0.051442 7 H -0.001704 0.009493 -0.000195 -0.000746 0.000415 0.002791 8 H -0.000533 0.001586 -0.008743 -0.000495 0.000976 -0.000066 9 H 0.001676 0.000235 -0.009803 -0.000739 0.001149 -0.000047 7 8 9 1 C -0.001704 -0.000533 0.001676 2 C 0.009493 0.001586 0.000235 3 C -0.000195 -0.008743 -0.009803 4 H -0.000746 -0.000495 -0.000739 5 H 0.000415 0.000976 0.001149 6 H 0.002791 -0.000066 -0.000047 7 H -0.050445 0.000028 -0.000002 8 H 0.000028 0.051767 -0.002789 9 H -0.000002 -0.002789 0.050709 Mulliken atomic spin densities: 1 1 C 0.000353 2 C 1.042896 3 C -1.042900 4 H -0.025787 5 H 0.025207 6 H -0.041522 7 H -0.040365 8 H 0.041730 9 H 0.040388 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.060632 2 C -0.026295 3 C -0.026798 4 H -0.029940 5 H -0.030443 6 H 0.018835 7 H 0.009704 8 H 0.017851 9 H 0.006455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000249 2 C 0.002244 3 C -0.002493 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 199.0730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0048 Y= -0.3925 Z= 0.0480 Tot= 0.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3738 YY= -19.2420 ZZ= -21.5158 XY= -0.0815 XZ= -0.2794 YZ= 0.0450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0034 YY= 1.1352 ZZ= -1.1386 XY= -0.0815 XZ= -0.2794 YZ= 0.0450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0212 YYY= 0.6266 ZZZ= 0.1098 XYY= -0.0609 XXY= -1.5750 XXZ= 0.0576 XZZ= 0.0306 YZZ= -1.2999 YYZ= 0.0568 XYZ= 0.9114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.5905 YYYY= -61.6751 ZZZZ= -31.5887 XXXY= -0.4215 XXXZ= -3.3068 YYYX= -0.1861 YYYZ= 0.1442 ZZZX= -0.2116 ZZZY= 0.0311 XXYY= -41.0125 XXZZ= -39.4778 YYZZ= -15.4134 XXYZ= 0.0625 YYXZ= 0.8551 ZZXY= -0.0171 N-N= 6.910426054836D+01 E-N=-4.103441170406D+02 KE= 1.168086160425D+02 Exact polarizability: 40.516 -0.067 34.043 -1.146 0.047 22.686 Approx polarizability: 47.858 -0.123 45.000 -1.655 0.044 31.313 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00014 0.07636 0.02725 0.02547 2 C(13) 0.11883 66.79373 23.83366 22.27999 3 C(13) -0.11666 -65.57390 -23.39840 -21.87310 4 H(1) -0.01227 -27.41594 -9.78269 -9.14497 5 H(1) 0.01191 26.61420 9.49661 8.87754 6 H(1) -0.01295 -28.95354 -10.33134 -9.65786 7 H(1) -0.01291 -28.85523 -10.29626 -9.62507 8 H(1) 0.01305 29.15975 10.40492 9.72665 9 H(1) 0.01287 28.75850 10.26175 9.59280 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000135 0.000613 -0.000478 2 Atom -0.530338 -0.431028 0.961366 3 Atom 0.532240 0.444327 -0.976567 4 Atom -0.002366 0.001620 0.000745 5 Atom 0.001930 -0.001434 -0.000496 6 Atom -0.080068 0.071213 0.008856 7 Atom 0.031895 -0.033177 0.001282 8 Atom 0.080285 -0.073325 -0.006960 9 Atom -0.032670 0.034841 -0.002171 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.026379 -0.001483 -0.007671 2 Atom -0.052266 0.189353 -0.383435 3 Atom -0.048913 -0.187083 -0.357797 4 Atom 0.022485 0.008333 -0.000221 5 Atom 0.021875 -0.008556 -0.000259 6 Atom -0.013848 0.006112 0.019984 7 Atom -0.059709 -0.017904 -0.002961 8 Atom -0.009398 -0.007522 0.016515 9 Atom -0.058924 0.018446 -0.002031 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.606 -1.287 -1.203 -0.6878 0.7065 0.1667 1 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 0.2762 0.0424 0.9602 Bcc 0.0281 3.773 1.346 1.259 0.6713 0.7064 -0.2243 Baa -0.5547 -74.436 -26.561 -24.829 0.9835 0.1612 -0.0821 2 C(13) Bbb -0.5292 -71.009 -25.338 -23.686 -0.1346 0.9554 0.2629 Bcc 1.0839 145.445 51.898 48.515 0.1208 -0.2475 0.9613 Baa -1.0847 -145.555 -51.938 -48.552 0.1187 0.2298 0.9660 3 C(13) Bbb 0.5286 70.939 25.313 23.663 0.1582 0.9560 -0.2469 Bcc 0.5560 74.617 26.625 24.889 0.9802 -0.1821 -0.0771 Baa -0.0246 -13.100 -4.675 -4.370 0.7339 -0.6326 -0.2473 4 H(1) Bbb 0.0010 0.530 0.189 0.177 0.0188 -0.3450 0.9384 Bcc 0.0236 12.570 4.485 4.193 0.6789 0.6934 0.2413 Baa -0.0231 -12.350 -4.407 -4.120 -0.6835 0.6856 -0.2504 5 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.0216 0.3619 0.9320 Bcc 0.0239 12.774 4.558 4.261 0.7296 0.6316 -0.2621 Baa -0.0820 -43.767 -15.617 -14.599 0.9909 0.1011 -0.0889 6 H(1) Bbb 0.0041 2.192 0.782 0.731 0.1127 -0.2622 0.9584 Bcc 0.0779 41.575 14.835 13.868 -0.0736 0.9597 0.2712 Baa -0.0706 -37.657 -13.437 -12.561 0.5179 0.8397 0.1636 7 H(1) Bbb 0.0004 0.205 0.073 0.068 0.0886 -0.2429 0.9660 Bcc 0.0702 37.452 13.364 12.493 0.8509 -0.4857 -0.2002 Baa -0.0776 -41.382 -14.766 -13.804 0.0474 0.9737 -0.2227 8 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.1105 0.2165 0.9700 Bcc 0.0817 43.586 15.553 14.539 0.9927 -0.0706 -0.0974 Baa -0.0701 -37.428 -13.355 -12.485 0.8530 0.4745 -0.2173 9 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.1115 0.2410 0.9641 Bcc 0.0707 37.719 13.459 12.582 -0.5099 0.8466 -0.1527 --------------------------------------------------------------------------------- Full mass-weighted force constant matrix: Low frequencies --- -50.6489 -28.3986 -0.0008 -0.0005 0.0004 17.3957 Low frequencies --- 83.0502 212.8477 373.9117 Diagonal vibrational polarizability: 0.3266060 0.9738058 23.2251075 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 -- 72.0158 211.0584 373.5854 Red. masses -- 1.0246 1.1098 1.5516 Frc consts -- 0.0031 0.0291 0.1276 IR Inten -- 0.8244 14.4729 4.8208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.00 0.05 0.00 0.13 -0.02 2 6 -0.01 0.01 0.03 -0.01 0.01 -0.06 0.11 -0.03 -0.06 3 6 0.01 0.01 0.00 0.00 0.00 -0.06 -0.11 -0.04 0.03 4 1 0.02 0.05 -0.07 0.00 -0.19 0.22 -0.04 0.09 0.01 5 1 -0.02 -0.06 -0.06 0.00 0.21 0.22 0.06 0.14 -0.01 6 1 0.01 -0.09 0.38 0.09 -0.20 0.68 0.39 -0.13 0.31 7 1 -0.03 0.10 -0.26 -0.05 0.09 -0.39 0.05 -0.38 0.44 8 1 -0.04 -0.16 -0.67 0.05 0.08 0.31 -0.40 -0.10 -0.21 9 1 0.06 0.15 0.49 -0.02 -0.03 -0.17 -0.01 -0.30 -0.06 4 5 6 A A A Frequencies -- 397.9148 410.3073 761.1391 Red. masses -- 1.4994 1.1696 1.5606 Frc consts -- 0.1399 0.1160 0.5327 IR Inten -- 15.8537 45.7048 1.9096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 0.00 -0.01 0.04 -0.01 0.00 0.18 2 6 0.09 -0.06 0.12 -0.01 0.00 -0.01 -0.02 0.05 -0.08 3 6 -0.08 -0.04 -0.05 0.03 0.03 0.11 -0.02 -0.05 -0.08 4 1 0.05 0.13 -0.01 -0.07 0.08 -0.05 0.09 0.51 -0.26 5 1 -0.09 0.02 -0.03 0.03 -0.10 -0.03 0.08 -0.52 -0.25 6 1 0.22 0.08 -0.39 -0.01 0.00 0.00 0.28 0.01 0.08 7 1 -0.09 0.02 -0.79 -0.03 0.07 -0.26 -0.12 -0.21 0.00 8 1 -0.22 0.00 0.11 0.00 -0.10 -0.46 0.26 -0.01 0.08 9 1 0.01 -0.15 0.06 -0.10 -0.15 -0.79 -0.12 0.20 0.00 7 8 9 A A A Frequencies -- 901.4525 928.6612 1085.8117 Red. masses -- 2.4263 1.2711 1.3471 Frc consts -- 1.1616 0.6459 0.9357 IR Inten -- 0.6316 0.1203 2.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 -0.01 0.02 -0.01 0.09 0.00 -0.13 0.00 2 6 0.23 0.05 -0.01 0.04 -0.06 -0.05 0.00 0.08 -0.02 3 6 -0.23 0.03 0.02 0.01 0.07 -0.05 -0.01 0.08 0.02 4 1 -0.06 -0.13 0.00 -0.25 0.19 -0.09 0.58 -0.09 -0.02 5 1 0.12 -0.08 0.02 -0.23 -0.22 -0.08 -0.58 -0.07 0.03 6 1 -0.08 0.04 0.02 -0.42 -0.10 0.07 0.34 0.09 -0.02 7 1 0.42 0.39 0.06 0.28 0.36 0.07 -0.09 -0.14 0.00 8 1 0.17 0.03 -0.03 -0.44 0.09 0.05 -0.32 0.08 0.02 9 1 -0.48 0.46 -0.08 0.23 -0.32 0.07 0.08 -0.12 0.01 10 11 12 A A A Frequencies -- 1125.5892 1163.0335 1329.4349 Red. masses -- 1.9266 1.3714 1.6575 Frc consts -- 1.4382 1.0929 1.7260 IR Inten -- 0.0965 1.5322 1.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.01 0.01 0.13 0.00 0.23 0.00 -0.01 2 6 -0.11 -0.10 0.00 0.00 -0.08 -0.05 -0.04 0.03 0.01 3 6 -0.11 0.11 -0.01 -0.01 -0.07 0.05 -0.04 -0.03 0.01 4 1 0.55 0.03 0.00 0.56 0.09 0.03 -0.61 -0.01 0.00 5 1 0.62 -0.03 0.01 -0.54 0.07 -0.04 -0.58 0.01 0.00 6 1 -0.25 -0.12 -0.01 -0.35 -0.11 0.03 -0.05 0.02 0.01 7 1 -0.13 -0.11 -0.03 0.14 0.17 0.04 -0.22 -0.27 -0.04 8 1 -0.28 0.12 -0.01 0.32 -0.08 -0.02 -0.04 -0.01 0.01 9 1 -0.12 0.10 -0.02 -0.14 0.16 -0.04 -0.21 0.25 -0.04 13 14 15 A A A Frequencies -- 1386.5298 1421.1880 1443.3728 Red. masses -- 1.0584 1.2631 1.1799 Frc consts -- 1.1989 1.5031 1.4482 IR Inten -- 6.7301 0.1237 0.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.07 -0.01 0.01 -0.01 0.03 0.00 2 6 0.00 0.01 0.00 0.10 0.05 0.00 -0.05 -0.04 0.00 3 6 0.00 0.01 0.00 0.07 -0.03 0.00 0.09 -0.06 0.00 4 1 0.00 -0.54 0.46 0.09 0.01 -0.01 0.00 -0.01 0.03 5 1 0.00 -0.55 -0.44 0.07 0.00 0.00 0.02 -0.01 -0.03 6 1 0.00 0.01 0.01 -0.61 0.01 0.08 0.36 -0.02 -0.04 7 1 -0.02 -0.02 -0.01 -0.22 -0.50 -0.11 0.17 0.36 0.07 8 1 -0.01 0.01 -0.01 -0.40 -0.01 0.06 -0.57 -0.03 0.07 9 1 0.02 -0.02 0.01 -0.13 0.31 -0.06 -0.25 0.53 -0.10 16 17 18 A A A Frequencies -- 2913.8293 2918.2868 3132.0414 Red. masses -- 1.0926 1.0602 1.0489 Frc consts -- 5.4657 5.3196 6.0625 IR Inten -- 23.2973 23.8104 13.6095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.09 0.00 -0.07 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 1 0.00 -0.39 -0.44 -0.01 0.49 0.63 0.00 -0.01 0.00 5 1 0.00 0.50 -0.63 0.00 0.34 -0.49 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.03 0.64 0.18 7 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.62 -0.33 -0.15 8 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.12 0.03 9 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.10 0.05 -0.03 19 20 21 A A A Frequencies -- 3139.3081 3251.7963 3258.8441 Red. masses -- 1.0512 1.1192 1.1207 Frc consts -- 6.1039 6.9725 7.0126 IR Inten -- 8.7422 10.9326 9.8208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 0.03 3 6 0.05 -0.03 0.00 0.05 0.08 -0.03 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 5 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 6 1 0.00 0.11 0.03 0.00 0.03 0.01 0.01 -0.70 -0.20 7 1 0.11 -0.06 -0.03 -0.03 0.02 0.01 0.59 -0.30 -0.14 8 1 0.01 0.70 -0.17 0.01 -0.66 0.16 0.00 -0.04 0.01 9 1 -0.58 -0.31 0.15 -0.63 -0.32 0.16 -0.03 -0.02 0.01 ------------------- - 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 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 47.75977 190.44206 225.35270 X 0.99999 -0.00143 -0.00477 Y 0.00145 0.99999 0.00317 Z 0.00477 -0.00317 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.81353 0.45480 0.38435 Rotational constants (GHZ): 37.78790 9.47659 8.00852 Zero-point vibrational energy 189160.7 (Joules/Mol) 45.21049 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.61 303.67 537.51 572.51 590.34 (Kelvin) 1095.11 1296.99 1336.13 1562.24 1619.47 1673.34 1912.76 1994.90 2044.77 2076.69 4192.35 4198.76 4506.30 4516.76 4678.60 4688.74 Zero-point correction= 0.072048 (Hartree/Particle) Thermal correction to Energy= 0.077452 Thermal correction to Enthalpy= 0.078396 Thermal correction to Gibbs Free Energy= 0.045507 Sum of electronic and zero-point Energies= -117.731084 Sum of electronic and thermal Energies= -117.725680 Sum of electronic and thermal Enthalpies= -117.724736 Sum of electronic and thermal Free Energies= -117.757625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.602 17.096 69.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.243 Vibrational 46.824 11.134 9.843 Vibration 1 0.598 1.967 4.097 Vibration 2 0.643 1.824 2.035 Vibration 3 0.745 1.526 1.065 Vibration 4 0.764 1.475 0.970 Vibration 5 0.774 1.448 0.926 Q Log10(Q) Ln(Q) Total Bot 0.117063D-20 -20.931581 -48.196746 Total V=0 0.161400D+13 12.207903 28.109736 Vib (Bot) 0.674019D-32 -32.171328 -74.077220 Vib (Bot) 1 0.286306D+01 0.456831 1.051891 Vib (Bot) 2 0.940649D+00 -0.026572 -0.061185 Vib (Bot) 3 0.486133D+00 -0.313245 -0.721274 Vib (Bot) 4 0.448609D+00 -0.348132 -0.801605 Vib (Bot) 5 0.431095D+00 -0.365427 -0.841426 Vib (V=0) 0.929300D+01 0.968156 2.229261 Vib (V=0) 1 0.340639D+01 0.532295 1.225654 Vib (V=0) 2 0.156528D+01 0.194592 0.448064 Vib (V=0) 3 0.119737D+01 0.078228 0.180128 Vib (V=0) 4 0.117175D+01 0.068835 0.158499 Vib (V=0) 5 0.116018D+01 0.064527 0.148579 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.162065D+05 4.209690 9.693170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172159 0.000151222 -0.001060212 2 6 -0.003857304 0.000002538 -0.001017448 3 6 0.000324692 -0.000169230 0.001808036 4 1 0.000674247 -0.000828052 0.000048418 5 1 -0.001225385 0.000254044 0.000302333 6 1 0.003292235 -0.001567582 -0.000054191 7 1 0.001443354 0.002138011 0.000748956 8 1 -0.000446040 -0.000078316 -0.000473453 9 1 -0.000033641 0.000097365 -0.000302439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857304 RMS 0.001281484 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000172( 1) 0.000151( 10) -0.001060( 19) 2 C -0.003857( 2) 0.000003( 11) -0.001017( 20) 3 C 0.000325( 3) -0.000169( 12) 0.001808( 21) 4 H 0.000674( 4) -0.000828( 13) 0.000048( 22) 5 H -0.001225( 5) 0.000254( 14) 0.000302( 23) 6 H 0.003292( 6) -0.001568( 15) -0.000054( 24) 7 H 0.001443( 7) 0.002138( 16) 0.000749( 25) 8 H -0.000446( 8) -0.000078( 17) -0.000473( 26) 9 H -0.000034( 9) 0.000097( 18) -0.000302( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.003857304 RMS 0.001281484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00019 0.00199 0.00928 0.01049 0.01595 Eigenvalues --- 0.04012 0.06249 0.06881 0.06979 0.08293 Eigenvalues --- 0.09890 0.13900 0.14240 0.23127 0.38859 Eigenvalues --- 0.53128 0.62386 0.80560 0.81883 0.85658 Eigenvalues --- 0.91762 Quadratic step=1.671D+00 exceeds max=3.000D-01 adjusted using Lamda=-9.441D-04. Angle between NR and scaled steps= 15.90 degrees. Angle between quadratic step and forces= 75.41 degrees. Linear search not attempted -- first point. TrRot= -0.001089 0.002277 0.004471 -1.231896 0.001581 1.231784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01165 -0.00017 0.00000 -0.00261 -0.00370 -0.01535 Y1 -0.02126 0.00015 0.00000 0.00459 0.00687 -0.01439 Z1 -0.00002 -0.00106 0.00000 -0.00206 0.00239 0.00237 X2 2.80584 -0.00386 0.00000 -0.00339 -0.00447 2.80137 Y2 0.00032 0.00000 0.00000 0.00412 0.00606 0.00638 Z2 0.00852 -0.00102 0.00000 0.00631 0.00931 0.01783 X3 -1.27709 0.00032 0.00000 -0.00019 -0.00098 -1.27807 Y3 2.49616 -0.00017 0.00000 0.00501 0.00739 2.50354 Z3 -0.00672 0.00181 0.00000 0.02919 0.03806 0.03134 X4 -0.70509 0.00067 0.00000 0.02599 0.02390 -0.68119 Y4 -1.14205 -0.00083 0.00000 0.01484 0.01967 -1.12238 Z4 -1.64398 0.00005 0.00000 -0.02246 -0.01931 -1.66329 X5 -0.69339 -0.00123 0.00000 -0.03079 -0.03115 -0.72455 Y5 -1.14757 0.00025 0.00000 -0.00640 -0.00646 -1.15403 Z5 1.64507 0.00030 0.00000 -0.02082 -0.01769 1.62738 X6 3.79983 0.00329 0.00000 0.04834 0.04782 3.84765 Y6 1.70952 -0.00157 0.00000 -0.06641 -0.06565 1.64387 Z6 0.59926 -0.00005 0.00000 0.12693 0.13182 0.73108 X7 3.84658 0.00144 0.00000 0.01528 0.01373 3.86031 Y7 -1.72385 0.00214 0.00000 0.03429 0.03690 -1.68696 Z7 -0.45002 0.00075 0.00000 -0.05645 -0.05653 -0.50654 X8 -0.22509 -0.00045 0.00000 -0.06034 -0.06131 -0.28640 Y8 4.21512 -0.00008 0.00000 -0.02212 -0.01882 4.19631 Z8 -0.45908 -0.00047 0.00000 -0.20989 -0.19902 -0.65810 X9 -3.28379 -0.00003 0.00000 0.01667 0.01617 -3.26761 Y9 2.65670 0.00010 0.00000 0.01222 0.01404 2.67074 Z9 0.44687 -0.00030 0.00000 0.10079 0.11096 0.55783 Item Value Threshold Converged? Maximum Force 0.003857 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.199021 0.001800 NO RMS Displacement 0.057601 0.001200 NO Predicted change in Energy=-2.934835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-3-2-10\Freq\UB3LYP\CC-pVDZ\C3H6\ALASORO\13-Mar-2009\0\\# guess=read freq ub3lyp/cc-pvdz geom=connectivity\\stable wavefunction and reoptimize sur le int de larticle fait comme je peux dft ub3lyp si ngulet\\0,1\C,-0.00616372,-0.01125132,-0.00000896\C,1.4847857,0.000170 77,0.00450595\C,-0.6758045,1.32090846,-0.00355346\H,-0.37311595,-0.604 3486,-0.86995531\H,-0.36692761,-0.60726525,0.87053214\H,2.010786,0.904 63986,0.31711328\H,2.03552112,-0.91222323,-0.23813924\H,-0.11911495,2. 23054713,-0.24293441\H,-1.73770541,1.40586702,0.23647258\\Version=EM64 L-G03RevE.01\State=1-A\HF=-117.8031319\S2=0.983534\S2-1=0.\S2A=0.05237 \RMSD=4.879e-09\RMSF=1.281e-03\ZeroPoint=0.0720475\Thermal=0.0774518\D 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Job cpu time: 0 days 0 hours 3 minutes 36.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 10:40:07 2009.