Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2409223.cx1/Gau-12936.inp -scrdir=/tmp/pbs.2409223.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 12937. 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_ts4_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 and reopt wavefunction de ts4 de larticle ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.07048 -0.6297 -0.95513 H -0.37297 -0.64809 0.82241 H -0.35512 1.95234 -0.88904 H -1.72729 1.36552 0.23689 H 1.88673 -1.23039 -0.12386 H 2.0828 0.54566 -0.58837 C 0.0067 0.01424 0.03186 C -0.72686 1.21336 -0.17617 C 1.40552 -0.28175 -0.3618 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.070475 -0.629697 -0.955131 2 1 0 -0.372968 -0.648086 0.822410 3 1 0 -0.355123 1.952342 -0.889039 4 1 0 -1.727292 1.365517 0.236894 5 1 0 1.886733 -1.230391 -0.123860 6 1 0 2.082796 0.545664 -0.588371 7 6 0 0.006696 0.014244 0.031856 8 6 0 -0.726855 1.213356 -0.176172 9 6 0 1.405521 -0.281750 -0.361799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803190 0.000000 3 H 2.598522 3.113133 0.000000 4 H 2.854268 2.496321 1.869474 0.000000 5 H 2.209640 2.518085 3.967518 4.464309 0.000000 6 H 2.480436 3.073453 2.830652 3.983715 1.846234 7 C 1.181000 1.099000 2.176047 2.207870 2.260067 8 C 2.105816 2.141814 1.092000 1.093000 3.578474 9 C 1.628396 2.167850 2.892925 3.589768 1.090000 6 7 8 9 6 H 0.000000 7 C 2.230982 0.000000 8 C 2.917166 1.421000 0.000000 9 C 1.093000 1.483000 2.610905 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 1 0 -0.329327 -0.477274 1.092378 2 1 0 0.019603 -1.459287 -0.379148 3 1 0 1.385011 1.272389 0.225172 4 1 0 2.242259 -0.348466 -0.139369 5 1 0 -2.221006 -0.360284 -0.043567 6 1 0 -1.394382 1.268739 -0.311069 7 6 0 0.038275 -0.417934 -0.028385 8 6 0 1.311093 0.213854 -0.032711 9 6 0 -1.299727 0.221444 -0.012970 --------------------------------------------------------------------- Rotational constants (GHZ): 47.4421519 8.9457925 7.8876779 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 69.8848799501 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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(UB+HF-LYP) = -117.774879089 A.U. after 14 cycles Convg = 0.9008D-08 -V/T = 2.0094 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 -- -10.21830 -10.19935 -10.17352 -0.80615 -0.66590 Alpha occ. eigenvalues -- -0.56535 -0.47428 -0.44543 -0.39322 -0.38389 Alpha occ. eigenvalues -- -0.34366 -0.17052 Alpha virt. eigenvalues -- -0.06046 0.06019 0.09309 0.10306 0.11208 Alpha virt. eigenvalues -- 0.14433 0.15627 0.23843 0.31886 0.38446 Alpha virt. eigenvalues -- 0.41672 0.42523 0.49469 0.51041 0.53325 Alpha virt. eigenvalues -- 0.54333 0.58614 0.61559 0.64241 0.65411 Alpha virt. eigenvalues -- 0.66546 0.70882 0.78022 0.85216 0.86576 Alpha virt. eigenvalues -- 0.91829 0.94672 0.99071 1.02713 1.19436 Alpha virt. eigenvalues -- 1.28425 1.33980 1.38038 1.43932 1.48103 Alpha virt. eigenvalues -- 1.49223 1.49604 1.54735 1.58554 1.62861 Alpha virt. eigenvalues -- 1.66159 1.69059 1.75614 1.79397 1.82773 Alpha virt. eigenvalues -- 1.85694 1.88748 1.99619 2.04064 2.10842 Alpha virt. eigenvalues -- 2.15232 2.19259 2.25180 2.28626 2.29713 Alpha virt. eigenvalues -- 2.42889 2.49986 2.60028 2.70742 2.94169 Beta occ. eigenvalues -- -10.21830 -10.19935 -10.17352 -0.80615 -0.66590 Beta occ. eigenvalues -- -0.56535 -0.47428 -0.44543 -0.39322 -0.38389 Beta occ. eigenvalues -- -0.34366 -0.17052 Beta virt. eigenvalues -- -0.06046 0.06019 0.09309 0.10306 0.11208 Beta virt. eigenvalues -- 0.14433 0.15627 0.23843 0.31886 0.38446 Beta virt. eigenvalues -- 0.41672 0.42523 0.49469 0.51041 0.53325 Beta virt. eigenvalues -- 0.54333 0.58614 0.61559 0.64241 0.65411 Beta virt. eigenvalues -- 0.66546 0.70882 0.78022 0.85216 0.86576 Beta virt. eigenvalues -- 0.91829 0.94672 0.99071 1.02713 1.19436 Beta virt. eigenvalues -- 1.28425 1.33980 1.38038 1.43932 1.48103 Beta virt. eigenvalues -- 1.49223 1.49604 1.54735 1.58554 1.62861 Beta virt. eigenvalues -- 1.66159 1.69059 1.75614 1.79397 1.82773 Beta virt. eigenvalues -- 1.85694 1.88748 1.99619 2.04064 2.10842 Beta virt. eigenvalues -- 2.15232 2.19259 2.25180 2.28626 2.29713 Beta virt. eigenvalues -- 2.42889 2.49986 2.60028 2.70742 2.94169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.591079 0.002097 0.001195 0.000577 -0.004910 0.005353 2 H 0.002097 0.690979 0.009872 -0.014395 -0.009926 0.008320 3 H 0.001195 0.009872 0.686008 -0.052852 -0.000099 0.005263 4 H 0.000577 -0.014395 -0.052852 0.669272 -0.000239 -0.000098 5 H -0.004910 -0.009926 -0.000099 -0.000239 0.642155 -0.046881 6 H 0.005353 0.008320 0.005263 -0.000098 -0.046881 0.642754 7 C 0.185580 0.370688 -0.019286 -0.003386 -0.006368 -0.018753 8 C -0.024762 -0.033902 0.379428 0.376934 0.005839 -0.012968 9 C 0.104356 -0.052035 -0.014539 0.006681 0.385422 0.383847 7 8 9 1 H 0.185580 -0.024762 0.104356 2 H 0.370688 -0.033902 -0.052035 3 H -0.019286 0.379428 -0.014539 4 H -0.003386 0.376934 0.006681 5 H -0.006368 0.005839 0.385422 6 H -0.018753 -0.012968 0.383847 7 C 4.544018 0.620027 0.383841 8 C 0.620027 4.854658 -0.089852 9 C 0.383841 -0.089852 5.018938 Mulliken atomic charges: 1 1 H 0.139435 2 H 0.028302 3 H 0.005010 4 H 0.017506 5 H 0.035006 6 H 0.033164 7 C -0.056361 8 C -0.075402 9 C -0.126660 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.111375 8 C -0.052886 9 C -0.058490 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 H 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 200.6931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4732 Y= -0.7097 Z= 0.4026 Tot= 0.9432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8140 YY= -18.9775 ZZ= -21.8698 XY= 0.1242 XZ= 0.4344 YZ= -0.2606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2603 YY= 1.5763 ZZ= -1.3160 XY= 0.1242 XZ= 0.4344 YZ= -0.2606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6362 YYY= -0.5309 ZZZ= 1.0470 XYY= -0.2838 XXY= -1.6706 XXZ= -1.4929 XZZ= -0.4915 YZZ= -1.1278 YYZ= -0.6510 XYZ= 1.4249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.0822 YYYY= -52.1727 ZZZZ= -30.8120 XXXY= 0.1320 XXXZ= 2.3079 YYYX= -0.1044 YYYZ= 0.4615 ZZZX= 1.0246 ZZZY= -0.8881 XXYY= -40.7070 XXZZ= -43.1121 YYZZ= -14.5768 XXYZ= -0.3598 YYXZ= 1.2898 ZZXY= 0.1846 N-N= 6.988487995008D+01 E-N=-4.116167402965D+02 KE= 1.166834121870D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 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 C(13) 0.00000 0.00000 0.00000 0.00000 8 C(13) 0.00000 0.00000 0.00000 0.00000 9 C(13) 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 1.0000 0.0000 0.0000 1 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 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 Cease iterating as an instability has been found. *********************************************************************** Stability analysis using singles matrix: *********************************************************************** Eigenvectors of the stability matrix: Eigenvector 1: Triplet-A Eigenvalue=-0.0364159 12A -> 13A 0.69894 12B -> 13B -0.69894 Eigenvector 2: Triplet-A Eigenvalue= 0.1677457 9A -> 13A 0.12047 11A -> 13A 0.16148 12A -> 14A 0.65120 12A -> 15A -0.15356 9B -> 13B -0.12047 11B -> 13B -0.16148 12B -> 14B -0.65120 12B -> 15B 0.15356 Eigenvector 3: Singlet-A Eigenvalue= 0.1836207 12A -> 13A 0.34118 12A -> 14A 0.57249 12A -> 15A -0.17300 12B -> 13B 0.34118 12B -> 14B 0.57249 12B -> 15B -0.17300 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UB+HF-LYP) = -117.781157542 A.U. after 16 cycles Convg = 0.3327D-08 -V/T = 2.0084 S**2 = 0.5711 Annihilation of the first spin contaminant: S**2 before annihilation 0.5711, after 0.0160 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 *********************************************************************** Stability analysis using singles matrix: *********************************************************************** Eigenvectors of the stability matrix: Eigenvector 1: ?Spin -A Eigenvalue= 0.0599337 12A -> 13A 0.66467 12B -> 13B 0.73356 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 -- -10.21003 -10.18697 -10.18129 -0.80137 -0.66814 Alpha occ. eigenvalues -- -0.56032 -0.47060 -0.44375 -0.39244 -0.38405 Alpha occ. eigenvalues -- -0.34168 -0.18953 Alpha virt. eigenvalues -- -0.03465 0.06220 0.09481 0.10306 0.11231 Alpha virt. eigenvalues -- 0.14602 0.15562 0.24085 0.31985 0.38511 Alpha virt. eigenvalues -- 0.41708 0.42573 0.49252 0.50951 0.52585 Alpha virt. eigenvalues -- 0.55888 0.58996 0.62120 0.64499 0.65799 Alpha virt. eigenvalues -- 0.66359 0.70937 0.78319 0.85081 0.86796 Alpha virt. eigenvalues -- 0.92708 0.94494 0.99046 1.02322 1.19740 Alpha virt. eigenvalues -- 1.28595 1.34199 1.38577 1.44021 1.48028 Alpha virt. eigenvalues -- 1.49352 1.49855 1.54612 1.58725 1.63008 Alpha virt. eigenvalues -- 1.65881 1.69339 1.75942 1.79474 1.83091 Alpha virt. eigenvalues -- 1.86393 1.88536 1.99916 2.04712 2.11025 Alpha virt. eigenvalues -- 2.15408 2.19527 2.25238 2.28661 2.30083 Alpha virt. eigenvalues -- 2.43063 2.50365 2.60244 2.70801 2.94286 Beta occ. eigenvalues -- -10.21153 -10.19689 -10.17135 -0.80379 -0.66466 Beta occ. eigenvalues -- -0.56323 -0.47281 -0.44426 -0.39140 -0.38418 Beta occ. eigenvalues -- -0.34101 -0.18344 Beta virt. eigenvalues -- -0.04516 0.06355 0.09693 0.10331 0.11255 Beta virt. eigenvalues -- 0.14479 0.15572 0.23902 0.31940 0.38482 Beta virt. eigenvalues -- 0.41732 0.43241 0.49168 0.50962 0.52552 Beta virt. eigenvalues -- 0.56142 0.59462 0.61608 0.64251 0.65578 Beta virt. eigenvalues -- 0.66545 0.70986 0.78351 0.85452 0.86608 Beta virt. eigenvalues -- 0.91378 0.95164 0.98897 1.03171 1.19626 Beta virt. eigenvalues -- 1.28543 1.34373 1.38280 1.44255 1.47992 Beta virt. eigenvalues -- 1.49055 1.49778 1.55270 1.58779 1.62881 Beta virt. eigenvalues -- 1.66575 1.69466 1.75749 1.79418 1.83077 Beta virt. eigenvalues -- 1.85542 1.89449 1.99830 2.04720 2.11400 Beta virt. eigenvalues -- 2.15353 2.19754 2.25301 2.28681 2.30559 Beta virt. eigenvalues -- 2.43084 2.50048 2.60082 2.70870 2.94305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.662070 -0.009658 -0.000154 0.000605 -0.003291 0.008917 2 H -0.009658 0.704762 0.010018 -0.014350 -0.010425 0.007818 3 H -0.000154 0.010018 0.684868 -0.052284 -0.000113 0.005124 4 H 0.000605 -0.014350 -0.052284 0.668223 -0.000238 -0.000103 5 H -0.003291 -0.010425 -0.000113 -0.000238 0.647125 -0.046509 6 H 0.008917 0.007818 0.005124 -0.000103 -0.046509 0.657369 7 C 0.243301 0.374772 -0.018297 -0.004315 -0.006818 -0.020165 8 C -0.035239 -0.035478 0.377607 0.376407 0.005898 -0.012812 9 C 0.021073 -0.047459 -0.013819 0.006660 0.383185 0.375976 7 8 9 1 H 0.243301 -0.035239 0.021073 2 H 0.374772 -0.035478 -0.047459 3 H -0.018297 0.377607 -0.013819 4 H -0.004315 0.376407 0.006660 5 H -0.006818 0.005898 0.383185 6 H -0.020165 -0.012812 0.375976 7 C 4.555262 0.562750 0.374813 8 C 0.562750 4.877939 -0.067848 9 C 0.374813 -0.067848 5.071281 Mulliken atomic charges: 1 1 H 0.112376 2 H 0.020000 3 H 0.007049 4 H 0.019396 5 H 0.031185 6 H 0.024386 7 C -0.061303 8 C -0.049224 9 C -0.103864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.071072 8 C -0.022779 9 C -0.048293 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.159428 0.001146 0.000989 -0.000815 -0.000931 0.003744 2 H 0.001146 -0.019535 -0.000675 0.000837 0.000347 0.000580 3 H 0.000989 -0.000675 -0.038650 0.003099 0.000012 0.000358 4 H -0.000815 0.000837 0.003099 -0.036714 -0.000003 -0.000031 5 H -0.000931 0.000347 0.000012 -0.000003 0.032144 -0.002964 6 H 0.003744 0.000580 0.000358 -0.000031 -0.002964 0.033653 7 C -0.044783 0.006374 -0.000731 -0.002582 0.000764 -0.002138 8 C -0.050701 -0.002634 0.007062 0.007314 0.000350 0.000945 9 C 0.030232 0.004081 -0.000615 -0.000142 -0.003447 -0.007611 7 8 9 1 H -0.044783 -0.050701 0.030232 2 H 0.006374 -0.002634 0.004081 3 H -0.000731 0.007062 -0.000615 4 H -0.002582 0.007314 -0.000142 5 H 0.000764 0.000350 -0.003447 6 H -0.002138 0.000945 -0.007611 7 C -0.133493 -0.035235 0.114959 8 C -0.035235 0.821306 0.000869 9 C 0.114959 0.000869 -0.874186 Mulliken atomic spin densities: 1 1 H 0.098309 2 H -0.009479 3 H -0.029152 4 H -0.029036 5 H 0.026273 6 H 0.026536 7 C -0.096867 8 C 0.749277 9 C -0.735862 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 200.5968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2816 Y= -0.5740 Z= 0.3242 Tot= 0.7169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5111 YY= -19.2127 ZZ= -21.8079 XY= 0.1856 XZ= 0.2560 YZ= -0.0605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= 1.2978 ZZ= -1.2973 XY= 0.1856 XZ= 0.2560 YZ= -0.0605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1014 YYY= -0.2618 ZZZ= 0.8409 XYY= -0.0889 XXY= -1.8579 XXZ= -1.0673 XZZ= -0.3741 YZZ= -0.8568 YYZ= -0.6285 XYZ= 1.2445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.6394 YYYY= -52.9371 ZZZZ= -30.7908 XXXY= 0.2741 XXXZ= 1.5263 YYYX= 0.1272 YYYZ= 0.7080 ZZZX= 0.5371 ZZZY= -0.4083 XXYY= -40.7733 XXZZ= -42.4025 YYZZ= -14.8395 XXYZ= -0.1401 YYXZ= 1.0802 ZZXY= 0.2045 N-N= 6.988487995008D+01 E-N=-4.117416230868D+02 KE= 1.167945209244D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.03445 76.98366 27.46968 25.67898 2 H(1) -0.00455 -10.17853 -3.63195 -3.39519 3 H(1) -0.00914 -20.42327 -7.28753 -6.81247 4 H(1) -0.00930 -20.77659 -7.41360 -6.93032 5 H(1) 0.00825 18.44558 6.58184 6.15278 6 H(1) 0.00667 14.89923 5.31642 4.96985 7 C(13) -0.01643 -9.23488 -3.29523 -3.08042 8 C(13) 0.08928 50.18404 17.90691 16.73959 9 C(13) -0.10573 -59.42989 -21.20606 -19.82368 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009401 0.011073 -0.001673 2 Atom 0.005162 -0.006303 0.001141 3 Atom -0.056484 0.051354 0.005130 4 Atom 0.017996 -0.018146 0.000150 5 Atom -0.015219 0.015808 -0.000589 6 Atom 0.055711 -0.049744 -0.005967 7 Atom 0.059884 0.051079 -0.110962 8 Atom -0.398944 -0.331678 0.730622 9 Atom 0.410198 0.360989 -0.771187 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.034201 -0.010585 0.010042 2 Atom 0.013515 0.004128 -0.000315 3 Atom 0.000761 0.002132 0.012441 4 Atom -0.046343 -0.007729 -0.004378 5 Atom -0.047394 -0.002066 -0.006851 6 Atom 0.001704 -0.004454 0.012879 7 Atom 0.017291 0.022554 0.011253 8 Atom -0.008444 0.016950 -0.232983 9 Atom -0.022974 -0.060948 -0.144333 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0403 -21.503 -7.673 -7.173 0.7462 -0.5654 0.3514 1 H(1) Bbb 0.0037 1.964 0.701 0.655 -0.3113 0.1703 0.9349 Bcc 0.0366 19.539 6.972 6.518 0.5885 0.8070 0.0490 Baa -0.0156 -8.347 -2.978 -2.784 -0.5595 0.8146 0.1529 2 H(1) Bbb 0.0007 0.398 0.142 0.133 -0.1115 -0.2568 0.9600 Bcc 0.0149 7.949 2.836 2.652 0.8213 0.5201 0.2345 Baa -0.0566 -30.177 -10.768 -10.066 0.9994 -0.0031 -0.0339 3 H(1) Bbb 0.0021 1.096 0.391 0.366 0.0321 -0.2450 0.9690 Bcc 0.0545 29.081 10.377 9.700 0.0113 0.9695 0.2448 Baa -0.0511 -27.245 -9.722 -9.088 0.5624 0.8123 0.1543 4 H(1) Bbb 0.0011 0.579 0.207 0.193 -0.0216 -0.1721 0.9848 Bcc 0.0500 26.666 9.515 8.895 0.8266 -0.5572 -0.0793 Baa -0.0502 -26.800 -9.563 -8.940 0.8014 0.5870 0.1144 5 H(1) Bbb -0.0003 -0.162 -0.058 -0.054 -0.1425 0.0017 0.9898 Bcc 0.0505 26.962 9.621 8.994 -0.5809 0.8096 -0.0850 Baa -0.0533 -28.451 -10.152 -9.490 -0.0259 0.9640 -0.2646 6 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.0656 0.2658 0.9618 Bcc 0.0560 29.898 10.668 9.973 0.9975 0.0075 -0.0701 Baa -0.1144 -15.348 -5.477 -5.120 -0.1228 -0.0546 0.9909 7 C(13) Bbb 0.0378 5.071 1.809 1.691 -0.5969 0.8018 -0.0298 Bcc 0.0766 10.278 3.667 3.428 0.7929 0.5952 0.1311 Baa -0.4004 -53.727 -19.171 -17.922 0.9720 0.2324 0.0333 8 C(13) Bbb -0.3794 -50.909 -18.165 -16.981 -0.2343 0.9507 0.2031 Bcc 0.7798 104.636 37.337 34.903 0.0155 -0.2053 0.9786 Baa -0.7926 -106.364 -37.953 -35.479 0.0526 0.1250 0.9908 9 C(13) Bbb 0.3734 50.101 17.877 16.712 0.3531 0.9257 -0.1355 Bcc 0.4193 56.262 20.076 18.767 0.9341 -0.3569 -0.0045 --------------------------------------------------------------------------------- 1\1\GINC-CX1-3-1-5\Stability\UB3LYP\CC-pVDZ\C3H6\ALASORO\13-Mar-2009\0 \\# stable=opt ub3lyp/cc-pvdz geom=connectivity\\stable and reopt wave function de ts4 de larticle\\0,1\H,0,-0.07047544,-0.62969744,-0.955131 47\H,0,-0.37296784,-0.64808603,0.8224097\H,0,-0.35512291,1.95234176,-0 .8890387\H,0,-1.72729157,1.36551707,0.23689365\H,0,1.88673269,-1.23039 105,-0.12386031\H,0,2.08279562,0.54566353,-0.58837087\C,0,0.00669559,0 .01424446,0.0318561\C,0,-0.72685511,1.21335615,-0.17617165\C,0,1.40552 067,-0.28174994,-0.36179946\\Version=EM64L-G03RevE.01\State=1-A\HF=-11 7.7811575\S2=0.571075\S2-1=0.\S2A=0.015963\RMSD=3.327e-09\Thermal=0.\D ipole=-0.0584717,-0.2754862,-0.0153586\PG=C01 [X(C3H6)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 4 minutes 26.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 15:00:06 2009.