Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2409071.cx1/Gau-1930.inp -scrdir=/tmp/pbs.2409071.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 1931. 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_stable_ts1_dftuccpvdz_tschk1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # stable=opt ub3lyp/cc-pvdz geom=connectivity --------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=2/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 8/6=1,10=90,11=11/1; 9/8=-3,42=1,46=1/14; 5/5=2,8=3,13=1,17=40,38=5/2,8(-2); 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------------------------------------ stable et reopt wavefunction ts1 checked article ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 H 1 B4 3 A3 2 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 3 B7 1 A6 2 D5 0 H 3 B8 1 A7 2 D6 0 Variables: B1 1.49 B2 1.49 B3 1.116 B4 1.116 B5 1.092 B6 1.093 B7 1.093 B8 1.092 A1 117.02 A2 109.18 A3 109.19 A4 120.08 A5 121.51 A6 121.51 A7 120.09 D1 -124.62411 D2 124.58528 D3 0.69 D4 -179.67 D5 -179.51 D6 0.61 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.490000 3 6 0 1.327364 0.000000 -0.676909 4 1 0 -0.598709 -0.867377 -0.366962 5 1 0 -0.598589 0.867730 -0.366322 6 1 0 0.944868 0.011379 2.037320 7 1 0 -0.931821 -0.005367 2.061254 8 1 0 1.412945 0.007969 -1.766524 9 1 0 2.244308 -0.010059 -0.083970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490000 0.000000 3 C 1.490000 2.541139 0.000000 4 H 1.116000 2.135206 2.134986 0.000000 5 H 1.116000 2.134759 2.135114 1.735106 0.000000 6 H 2.245791 1.092000 2.741071 2.989216 2.982129 7 H 2.262097 1.093000 3.549856 2.598125 2.601243 8 H 2.262097 3.549849 1.093000 2.602260 2.597311 9 H 2.245900 2.741241 1.092000 2.982922 2.988695 6 7 8 9 6 H 0.000000 7 H 1.876916 0.000000 8 H 3.832537 4.488874 0.000000 9 H 2.487745 3.832727 1.876826 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 0.000012 -0.509986 -0.000101 2 6 0 1.270567 0.268339 -0.000102 3 6 0 -1.270572 0.268291 -0.000335 4 1 0 -0.000079 -1.212337 -0.867372 5 1 0 0.000244 -1.211640 0.867734 6 1 0 1.243711 1.359951 0.011111 7 1 0 2.244439 -0.227842 -0.005305 8 1 0 -2.244416 -0.227909 0.007619 9 1 0 -1.243940 1.359918 -0.010556 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4057548 9.4403549 7.9389662 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 69.0702167542 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 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.759403017 A.U. after 13 cycles Convg = 0.4682D-08 -V/T = 2.0095 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** 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 -- -10.21330 -10.18304 -10.18302 -0.78405 -0.64691 Alpha occ. eigenvalues -- -0.57613 -0.45119 -0.43182 -0.41301 -0.36400 Alpha occ. eigenvalues -- -0.35986 -0.15234 Alpha virt. eigenvalues -- -0.09850 0.06656 0.09494 0.11121 0.12231 Alpha virt. eigenvalues -- 0.13710 0.16401 0.22401 0.29664 0.40679 Alpha virt. eigenvalues -- 0.42627 0.48890 0.49522 0.49831 0.54043 Alpha virt. eigenvalues -- 0.54197 0.55617 0.63292 0.64620 0.65558 Alpha virt. eigenvalues -- 0.65580 0.67652 0.70089 0.85956 0.86248 Alpha virt. eigenvalues -- 0.91047 0.94770 0.98166 1.01294 1.25869 Alpha virt. eigenvalues -- 1.30602 1.35365 1.37469 1.41732 1.45314 Alpha virt. eigenvalues -- 1.46833 1.49191 1.57213 1.58060 1.64759 Alpha virt. eigenvalues -- 1.66559 1.68235 1.72271 1.77263 1.77821 Alpha virt. eigenvalues -- 1.85953 1.87273 1.97002 2.01712 2.06149 Alpha virt. eigenvalues -- 2.14916 2.16084 2.21307 2.24524 2.37161 Alpha virt. eigenvalues -- 2.48441 2.51659 2.57316 2.57409 2.81181 Beta occ. eigenvalues -- -10.21330 -10.18304 -10.18302 -0.78405 -0.64691 Beta occ. eigenvalues -- -0.57613 -0.45119 -0.43182 -0.41301 -0.36400 Beta occ. eigenvalues -- -0.35986 -0.15234 Beta virt. eigenvalues -- -0.09850 0.06656 0.09494 0.11121 0.12231 Beta virt. eigenvalues -- 0.13710 0.16401 0.22401 0.29664 0.40679 Beta virt. eigenvalues -- 0.42627 0.48890 0.49522 0.49831 0.54043 Beta virt. eigenvalues -- 0.54197 0.55617 0.63292 0.64620 0.65558 Beta virt. eigenvalues -- 0.65580 0.67652 0.70089 0.85956 0.86248 Beta virt. eigenvalues -- 0.91047 0.94770 0.98166 1.01294 1.25869 Beta virt. eigenvalues -- 1.30602 1.35365 1.37469 1.41732 1.45314 Beta virt. eigenvalues -- 1.46833 1.49191 1.57213 1.58060 1.64759 Beta virt. eigenvalues -- 1.66559 1.68235 1.72271 1.77263 1.77821 Beta virt. eigenvalues -- 1.85953 1.87273 1.97002 2.01712 2.06149 Beta virt. eigenvalues -- 2.14916 2.16084 2.21307 2.24524 2.37161 Beta virt. eigenvalues -- 2.48441 2.51659 2.57316 2.57409 2.81181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.509449 0.482527 0.482539 0.336650 0.336621 -0.035265 2 C 0.482527 4.992250 -0.115378 -0.010714 -0.011435 0.400572 3 C 0.482539 -0.115378 4.992247 -0.011452 -0.010699 -0.010119 4 H 0.336650 -0.010714 -0.011452 0.597183 -0.006241 0.005056 5 H 0.336621 -0.011435 -0.010699 -0.006241 0.597174 0.004978 6 H -0.035265 0.400572 -0.010119 0.005056 0.004978 0.647203 7 H -0.013064 0.378783 0.005045 -0.003061 -0.002793 -0.043958 8 H -0.013063 0.005045 0.378784 -0.002784 -0.003069 0.000406 9 H -0.035263 -0.010117 0.400579 0.004976 0.005055 0.004716 7 8 9 1 C -0.013064 -0.013063 -0.035263 2 C 0.378783 0.005045 -0.010117 3 C 0.005045 0.378784 0.400579 4 H -0.003061 -0.002784 0.004976 5 H -0.002793 -0.003069 0.005055 6 H -0.043958 0.000406 0.004716 7 H 0.658733 -0.000389 0.000406 8 H -0.000389 0.658741 -0.043964 9 H 0.000406 -0.043964 0.647201 Mulliken atomic charges: 1 1 C -0.051131 2 C -0.111533 3 C -0.111546 4 H 0.090388 5 H 0.090408 6 H 0.026411 7 H 0.020298 8 H 0.020293 9 H 0.026411 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129665 2 C -0.064823 3 C -0.064842 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 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 spin densities= 0.00000 Electronic spatial extent (au): = 199.9746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.9844 Z= 0.0034 Tot= 0.9844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4594 YY= -18.0789 ZZ= -21.8789 XY= -0.0006 XZ= -0.0027 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9870 YY= 2.3935 ZZ= -1.4065 XY= -0.0006 XZ= -0.0027 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.8531 ZZZ= 0.0058 XYY= -0.0002 XXY= -1.5695 XXZ= 0.0157 XZZ= 0.0002 YZZ= -2.3874 YYZ= 0.0016 XYZ= 0.0419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.3388 YYYY= -58.0875 ZZZZ= -30.7383 XXXY= -0.0023 XXXZ= -0.0676 YYYX= -0.0014 YYYZ= 0.0040 ZZZX= 0.0119 ZZZY= 0.0001 XXYY= -41.4043 XXZZ= -42.1746 YYZZ= -14.2812 XXYZ= -0.0003 YYXZ= 0.0472 ZZXY= -0.0004 N-N= 6.907021675424D+01 E-N=-4.100918864366D+02 KE= 1.166476603924D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.7115 0.7027 0.0020 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0019 -0.0009 1.0000 Bcc 0.0000 0.000 0.000 0.000 -0.7027 0.7115 -0.0007 Baa 0.0000 0.000 0.000 0.000 0.0031 -0.0084 1.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.1057 0.9944 0.0086 Bcc 0.0000 0.000 0.000 0.000 0.9944 0.1057 -0.0022 Baa 0.0000 0.000 0.000 0.000 0.9935 -0.1137 -0.0034 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.1137 0.9935 -0.0087 Bcc 0.0000 0.000 0.000 0.000 0.0044 0.0083 1.0000 Baa 0.0000 0.000 0.000 0.000 0.7046 0.6619 0.2556 4 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0120 -0.3491 0.9370 Bcc 0.0000 0.000 0.000 0.000 0.7095 -0.6633 -0.2380 Baa 0.0000 0.000 0.000 0.000 0.7070 0.6594 -0.2556 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0135 0.3487 0.9371 Bcc 0.0000 0.000 0.000 0.000 0.7071 -0.6660 0.2376 Baa 0.0000 0.000 0.000 0.000 -0.0735 0.9973 0.0066 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0027 -0.0064 1.0000 Bcc 0.0000 0.000 0.000 0.000 0.9973 0.0735 -0.0023 Baa 0.0000 0.000 0.000 0.000 0.8721 -0.4893 -0.0081 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0046 -0.0084 1.0000 Bcc 0.0000 0.000 0.000 0.000 0.4893 0.8721 0.0050 Baa 0.0000 0.000 0.000 0.000 -0.4891 0.8722 -0.0046 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0029 0.0069 1.0000 Bcc 0.0000 0.000 0.000 0.000 0.8722 0.4891 -0.0059 Baa 0.0000 0.000 0.000 0.000 0.9973 -0.0731 -0.0032 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0038 0.0090 1.0000 Bcc 0.0000 0.000 0.000 0.000 0.0730 0.9973 -0.0092 --------------------------------------------------------------------------------- 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 **** Warning!!: The smallest alpha delta epsilon is 0.53844030D-01 **** Warning!!: The smallest beta delta epsilon is 0.53844030D-01 R1 and R2 integrals will be kept in memory, NReq= 8945350. 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) 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 24 NMult 24 Iteration 3 Dimension 27 NMult 27 Cease iterating as an instability has been found. *********************************************************************** Stability analysis using singles matrix: *********************************************************************** Eigenvectors of the stability matrix: Eigenvector 1: Triplet-A Eigenvalue=-0.1011094 12A -> 13A 0.70128 12B -> 13B -0.70128 Eigenvector 2: Triplet-A Eigenvalue= 0.1668584 10A -> 13A -0.12868 12A -> 14A 0.65712 12A -> 15A -0.20923 10B -> 13B 0.12868 12B -> 14B -0.65712 12B -> 15B 0.20923 Eigenvector 3: Triplet-A Eigenvalue= 0.1743081 11A -> 13A 0.68916 12A -> 16A -0.12067 11B -> 13B -0.68916 12B -> 16B 0.12067 The wavefunction has an internal instability. 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. Reduce DIIS space if new energy is above lowest so far. Dynamic level shift is off after energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. SCF Done: E(UB+HF-LYP) = -117.803005593 A.U. after 13 cycles Convg = 0.6050D-08 -V/T = 2.0085 S**2 = 0.9850 Annihilation of the first spin contaminant: S**2 before annihilation 0.9850, after 0.0525 QCSCF skips out because SCF is already converged. 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 R1 and R2 integrals will be kept in memory, NReq= 8945350. 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) 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 24 NMult 24 Iteration 3 Dimension 27 NMult 27 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 33 NMult 33 Iteration 6 Dimension 36 NMult 36 *********************************************************************** Stability analysis using singles matrix: *********************************************************************** Eigenvectors of the stability matrix: Eigenvector 1: ?Spin -A Eigenvalue= 0.1138305 12A -> 13A 0.70349 12B -> 13B -0.70188 The wavefunction is stable under the perturbations considered. The wavefunction is already stable. The wavefunction is already stable. ********************************************************************** 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 -- -10.20008 -10.19083 -10.17697 -0.77975 -0.65014 Alpha occ. eigenvalues -- -0.56836 -0.45289 -0.41859 -0.41437 -0.36639 Alpha occ. eigenvalues -- -0.35502 -0.20186 Alpha virt. eigenvalues -- -0.04631 0.07225 0.09397 0.11060 0.13108 Alpha virt. eigenvalues -- 0.13672 0.16198 0.22555 0.30070 0.40567 Alpha virt. eigenvalues -- 0.42620 0.48476 0.48529 0.50731 0.53808 Alpha virt. eigenvalues -- 0.56208 0.56947 0.63876 0.64406 0.66238 Alpha virt. eigenvalues -- 0.66254 0.67902 0.70147 0.85655 0.86853 Alpha virt. eigenvalues -- 0.91297 0.94717 0.97151 1.01599 1.26567 Alpha virt. eigenvalues -- 1.31054 1.35778 1.38802 1.41492 1.45501 Alpha virt. eigenvalues -- 1.46465 1.48839 1.57677 1.58157 1.65101 Alpha virt. eigenvalues -- 1.66473 1.69581 1.72877 1.77361 1.78245 Alpha virt. eigenvalues -- 1.86944 1.87066 1.97728 2.02797 2.06508 Alpha virt. eigenvalues -- 2.15634 2.16825 2.21135 2.24287 2.38531 Alpha virt. eigenvalues -- 2.49939 2.51412 2.57081 2.57620 2.81359 Beta occ. eigenvalues -- -10.20008 -10.19083 -10.17697 -0.77975 -0.65014 Beta occ. eigenvalues -- -0.56836 -0.45289 -0.41859 -0.41438 -0.36639 Beta occ. eigenvalues -- -0.35502 -0.20187 Beta virt. eigenvalues -- -0.04631 0.07225 0.09397 0.11060 0.13108 Beta virt. eigenvalues -- 0.13672 0.16198 0.22555 0.30070 0.40568 Beta virt. eigenvalues -- 0.42620 0.48475 0.48529 0.50732 0.53808 Beta virt. eigenvalues -- 0.56208 0.56947 0.63876 0.64405 0.66239 Beta virt. eigenvalues -- 0.66252 0.67902 0.70147 0.85655 0.86854 Beta virt. eigenvalues -- 0.91298 0.94718 0.97150 1.01599 1.26567 Beta virt. eigenvalues -- 1.31055 1.35775 1.38804 1.41490 1.45503 Beta virt. eigenvalues -- 1.46466 1.48839 1.57677 1.58157 1.65102 Beta virt. eigenvalues -- 1.66473 1.69581 1.72877 1.77360 1.78246 Beta virt. eigenvalues -- 1.86943 1.87067 1.97729 2.02797 2.06509 Beta virt. eigenvalues -- 2.15635 2.16824 2.21136 2.24286 2.38531 Beta virt. eigenvalues -- 2.49939 2.51412 2.57075 2.57626 2.81359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504648 0.444054 0.444051 0.367479 0.367451 -0.033869 2 C 0.444054 4.978329 -0.050416 -0.035136 -0.035673 0.394842 3 C 0.444051 -0.050416 4.978321 -0.035670 -0.035131 -0.010401 4 H 0.367479 -0.035136 -0.035670 0.699669 -0.039076 0.005352 5 H 0.367451 -0.035673 -0.035131 -0.039076 0.699776 0.005164 6 H -0.033869 0.394842 -0.010401 0.005352 0.005164 0.652593 7 H -0.012861 0.377353 0.005167 -0.003379 -0.003188 -0.044361 8 H -0.012860 0.005167 0.377355 -0.003164 -0.003403 0.000373 9 H -0.033866 -0.010399 0.394850 0.005168 0.005345 0.005282 7 8 9 1 C -0.012861 -0.012860 -0.033866 2 C 0.377353 0.005167 -0.010399 3 C 0.005167 0.377355 0.394850 4 H -0.003379 -0.003164 0.005168 5 H -0.003188 -0.003403 0.005345 6 H -0.044361 0.000373 0.005282 7 H 0.659815 -0.000382 0.000373 8 H -0.000382 0.659819 -0.044366 9 H 0.000373 -0.044366 0.652584 Mulliken atomic charges: 1 1 C -0.034227 2 C -0.068119 3 C -0.068126 4 H 0.038758 5 H 0.038734 6 H 0.025025 7 H 0.021463 8 H 0.021462 9 H 0.025030 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043265 2 C -0.021631 3 C -0.021634 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 0.000010 -0.039583 0.039575 -0.000061 0.000065 -0.000348 2 C -0.039583 1.122455 0.000001 -0.025333 -0.026202 0.006660 3 C 0.039575 0.000001 -1.122445 0.026158 0.025371 0.000705 4 H -0.000061 -0.025333 0.026158 -0.001645 0.000001 -0.000160 5 H 0.000065 -0.026202 0.025371 0.000001 0.001641 -0.000113 6 H -0.000348 0.006660 0.000705 -0.000160 -0.000113 -0.050180 7 H -0.001903 0.008274 -0.000171 0.000059 0.000079 0.003348 8 H 0.001903 0.000170 -0.008274 -0.000088 -0.000050 -0.000037 9 H 0.000348 -0.000705 -0.006660 0.000107 0.000166 0.000000 7 8 9 1 C -0.001903 0.001903 0.000348 2 C 0.008274 0.000170 -0.000705 3 C -0.000171 -0.008274 -0.006660 4 H 0.000059 -0.000088 0.000107 5 H 0.000079 -0.000050 0.000166 6 H 0.003348 -0.000037 0.000000 7 H -0.049125 0.000000 0.000037 8 H 0.000000 0.049125 -0.003348 9 H 0.000037 -0.003348 0.050181 Mulliken atomic spin densities: 1 1 C 0.000006 2 C 1.045737 3 C -1.045739 4 H -0.000962 5 H 0.000958 6 H -0.040124 7 H -0.039402 8 H 0.039401 9 H 0.040125 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 199.7184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3910 Z= 0.0026 Tot= 0.3910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2173 YY= -19.1119 ZZ= -21.7435 XY= -0.0006 XZ= -0.0030 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1402 YY= 1.2457 ZZ= -1.3859 XY= -0.0006 XZ= -0.0030 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8422 ZZZ= 0.0040 XYY= -0.0003 XXY= -1.6811 XXZ= 0.0126 XZZ= 0.0000 YZZ= -1.4401 YYZ= 0.0011 XYZ= 0.0339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.9191 YYYY= -61.5641 ZZZZ= -30.4539 XXXY= -0.0022 XXXZ= -0.0888 YYYX= -0.0014 YYYZ= 0.0039 ZZZX= 0.0024 ZZZY= 0.0010 XXYY= -41.1812 XXZZ= -40.2097 YYZZ= -15.6061 XXYZ= -0.0004 YYXZ= 0.0364 ZZXY= -0.0003 N-N= 6.907021675424D+01 E-N=-4.102668873686D+02 KE= 1.168051768173D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00233 0.00083 0.00078 2 C(13) 0.12421 69.81888 24.91311 23.28907 3 C(13) -0.12421 -69.81609 -24.91212 -23.28814 4 H(1) -0.00044 -0.98389 -0.35108 -0.32819 5 H(1) 0.00044 0.98236 0.35053 0.32768 6 H(1) -0.01304 -29.14142 -10.39838 -9.72053 7 H(1) -0.01267 -28.32098 -10.10563 -9.44686 8 H(1) 0.01267 28.32043 10.10543 9.44668 9 H(1) 0.01304 29.14227 10.39869 9.72082 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000004 -0.000003 0.000007 2 Atom -0.553723 -0.531415 1.085138 3 Atom 0.553707 0.531411 -1.085118 4 Atom -0.000074 0.000068 0.000006 5 Atom 0.000071 -0.000064 -0.000007 6 Atom -0.080867 0.077424 0.003443 7 Atom 0.036964 -0.037102 0.000139 8 Atom -0.036959 0.037100 -0.000141 9 Atom 0.080868 -0.077429 -0.003440 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.026933 -0.000092 -0.000325 2 Atom -0.003793 0.004681 -0.013614 3 Atom -0.003816 -0.006963 -0.013906 4 Atom 0.022174 0.008201 -0.000018 5 Atom 0.022147 -0.008203 -0.000021 6 Atom -0.011318 0.000156 0.000790 7 Atom -0.059879 -0.000463 -0.000245 8 Atom -0.059880 0.000629 -0.000126 9 Atom -0.011286 -0.000261 0.000703 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.615 -1.290 -1.206 -0.7071 0.7071 0.0061 1 C(13) Bbb 0.0000 0.001 0.000 0.000 0.0121 0.0034 0.9999 Bcc 0.0269 3.614 1.290 1.206 0.7070 0.7071 -0.0109 Baa -0.5544 -74.389 -26.544 -24.813 0.9867 0.1623 -0.0015 2 C(13) Bbb -0.5309 -71.243 -25.421 -23.764 -0.1623 0.9867 0.0088 Bcc 1.0853 145.632 51.965 48.578 0.0029 -0.0084 1.0000 Baa -1.0853 -145.632 -51.965 -48.578 0.0043 0.0086 1.0000 3 C(13) Bbb 0.5309 71.243 25.421 23.764 0.1624 0.9867 -0.0092 Bcc 0.5544 74.389 26.544 24.814 0.9867 -0.1624 -0.0028 Baa -0.0237 -12.621 -4.503 -4.210 0.7080 -0.6620 -0.2459 4 H(1) Bbb 0.0000 0.014 0.005 0.005 0.0014 -0.3469 0.9379 Bcc 0.0236 12.607 4.499 4.205 0.7062 0.6644 0.2447 Baa -0.0236 -12.594 -4.494 -4.201 0.7062 -0.6642 0.2449 5 H(1) Bbb 0.0000 -0.015 -0.005 -0.005 0.0015 0.3473 0.9377 Bcc 0.0236 12.609 4.499 4.206 0.7080 0.6619 -0.2463 Baa -0.0817 -43.577 -15.549 -14.536 0.9975 0.0710 -0.0025 6 H(1) Bbb 0.0034 1.833 0.654 0.611 0.0032 -0.0102 0.9999 Bcc 0.0782 41.744 14.895 13.924 -0.0709 0.9974 0.0104 Baa -0.0705 -37.603 -13.418 -12.543 0.4868 0.8735 0.0062 7 H(1) Bbb 0.0001 0.075 0.027 0.025 0.0005 -0.0074 1.0000 Bcc 0.0703 37.529 13.391 12.518 0.8735 -0.4868 -0.0041 Baa -0.0703 -37.529 -13.391 -12.518 0.8735 0.4868 -0.0070 8 H(1) Bbb -0.0001 -0.075 -0.027 -0.025 0.0032 0.0085 1.0000 Bcc 0.0705 37.604 13.418 12.543 -0.4869 0.8735 -0.0059 Baa -0.0782 -41.743 -14.895 -13.924 0.0707 0.9975 -0.0091 9 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 0.0043 0.0089 1.0000 Bcc 0.0817 43.575 15.549 14.535 0.9975 -0.0708 -0.0036 --------------------------------------------------------------------------------- 1\1\GINC-CX1-3-2-9\Stability\UB3LYP\CC-pVDZ\C3H6\ALASORO\13-Mar-2009\0 \\# stable=opt ub3lyp/cc-pvdz geom=connectivity\\stable et reopt wavef unction ts1 checked article\\0,1\C\C,1,1.49\C,1,1.49,2,117.02\H,1,1.11 6,3,109.18,2,-124.62410729,0\H,1,1.116,3,109.19,2,124.58528365,0\H,2,1 .092,1,120.08,3,0.69,0\H,2,1.093,1,121.51,3,-179.67,0\H,3,1.093,1,121. 51,2,-179.51,0\H,3,1.092,1,120.09,2,0.61,0\\Version=EM64L-G03RevE.01\S tate=1-A\HF=-117.8030056\S2=0.984975\S2-1=0.\S2A=0.052486\RMSD=6.050e- 09\Thermal=0.\Dipole=-0.1311756,0.0010098,-0.0803599\PG=C01 [X(C3H6)]\ \@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 4 minutes 21.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 11:19:09 2009.