Entering Gaussian System, Link 0=/usr/local/g09/g09 Initial command: /usr/local/g09/l1.exe /home/chaquin/ENSEIGNEMENT/Gau-3560.inp -scrdir=/home/chaquin/ENSEIGNEMENT/ Entering Link 1 = /usr/local/g09/l1.exe PID= 3561. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 6-Jan-2013 ****************************************** -------------------------------------- # AM1=old pop=full gfprint nosym test, -------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,135=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------- *** H2CO **** ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C H 1 1.08 H 1 1.08 2 120. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080000 3 1 0 0.935307 0.000000 -0.540000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080000 0.000000 3 H 1.080000 1.870615 0.000000 Symmetry turned off by external request. Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 1004.2608615 286.6112827 222.9752149 Standard basis: VSTO-3G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 3 bf 1 - 4 0.000000000000 0.000000000000 0.000000000000 0.2823153912D+01 -0.9996722919D-01 0.1559162750D+00 0.6560402552D+00 0.3995128261D+00 0.6076837186D+00 0.2133646522D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 2 S 3 bf 5 - 5 0.000000000000 0.000000000000 2.040904223516 0.3144408261D+01 0.1543289673D+00 0.5727578899D+00 0.5353281423D+00 0.1550106373D+00 0.4446345422D+00 Atom H3 Shell 3 S 3 bf 6 - 6 1.767474904256 0.000000000000 -1.020452111758 0.3144408261D+01 0.1543289673D+00 0.5727578899D+00 0.5353281423D+00 0.1550106373D+00 0.4446345422D+00 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 4 alpha electrons 2 beta electrons nuclear repulsion energy 4.2027206227 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. Generate AM1 integrals. NDO Nuclear repulsion= 8.950561598053 Hartrees. NBasis= 6 RedAO= F NBF= 6 NBsUse= 6 1.00D-04 NBFU= 6 Simple Huckel Guess. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 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. Overlap will be assumed to be unity. SCF Done: E(UAM1) = 0.132580852776 A.U. after 11 cycles Convg = 0.4881D-09 -V/T = 1.0095 = 0.0000 = 0.0000 = 1.0000 = 2.0132 S= 1.0044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0132, after 2.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.99403 -0.52777 -0.42277 -0.37827 Alpha virt. eigenvalues -- 0.14997 0.16403 Beta occ. eigenvalues -- -0.86953 -0.50133 Beta virt. eigenvalues -- 0.03832 0.06760 0.17983 0.20307 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -0.99403 -0.52777 -0.42277 -0.37827 0.14997 1 1 C 1S 0.86172 0.00000 -0.27377 0.00000 -0.42718 2 1PX 0.05497 -0.36570 0.77378 0.00000 -0.38501 3 1PY 0.00000 0.00000 0.00000 1.00000 0.00000 4 1PZ 0.03174 0.63340 0.44674 0.00000 -0.22229 5 2 H 1S 0.35595 0.48222 0.25172 0.00000 0.55672 6 3 H 1S 0.35595 -0.48222 0.25172 0.00000 0.55672 6 V Eigenvalues -- 0.16403 1 1 C 1S 0.00000 2 1PX -0.34098 3 1PY 0.00000 4 1PZ 0.59059 5 2 H 1S -0.51717 6 3 H 1S 0.51717 Beta Molecular Orbital Coefficients: Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 0.81752 2 1PX -0.16447 0.73550 3 1PY 0.00000 0.00000 1.00000 4 1PZ -0.09496 0.11580 0.00000 0.60179 5 2 H 1S 0.23782 0.03800 0.00000 0.42919 0.42260 6 3 H 1S 0.23782 0.39069 0.00000 -0.18169 -0.04247 6 6 3 H 1S 0.42260 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 0.60505 2 1PX 0.11342 0.13220 3 1PY 0.00000 0.00000 0.00000 4 1PZ 0.06548 -0.17989 0.00000 0.33992 5 2 H 1S 0.33303 -0.11323 0.00000 0.34029 0.46141 6 3 H 1S 0.33303 0.23808 0.00000 -0.26820 -0.09481 6 6 3 H 1S 0.46141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.42257 2 1PX 0.00000 0.86770 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.00000 0.00000 0.00000 0.94171 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88401 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6 3 H 1S 0.88401 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.42257 0.81752 0.60505 0.21247 2 1PX 0.86770 0.73550 0.13220 0.60329 3 1PY 1.00000 1.00000 0.00000 1.00000 4 1PZ 0.94171 0.60179 0.33992 0.26187 5 2 H 1S 0.88401 0.42260 0.46141 -0.03881 6 3 H 1S 0.88401 0.42260 0.46141 -0.03881 Condensed to atoms (all electrons): 1 2 3 1 C 4.231983 0.000000 0.000000 2 H 0.000000 0.884008 0.000000 3 H 0.000000 0.000000 0.884008 Mulliken atomic charges: 1 1 C -0.231983 2 H 0.115992 3 H 0.115992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.077629 0.000000 0.000000 2 H 0.000000 -0.038814 0.000000 3 H 0.000000 0.000000 -0.038814 Mulliken atomic spin densities: 1 1 C 2.077629 2 H -0.038814 3 H -0.038814 Sum of Mulliken atomic spin densities = 2.00000 Charge= -2.5992 electrons Dipole moment (field-independent basis, Debye): X= -3.2788 Y= 0.0000 Z= -1.8930 Tot= 3.7861 N-N= 8.950561598053D+00 E-N= 0.000000000000D+00 KE=-1.880326231108D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.994027 -2.701417 2 O -0.527769 -2.203710 3 O -0.422766 -2.091496 4 O -0.378273 -2.084651 5 V 0.149974 -1.932380 6 V 0.164026 -1.894996 Orbital energies and kinetic energies (beta): 1 2 1 O -0.869530 -2.673052 2 O -0.501328 -2.187942 3 V 0.038321 -2.097887 4 V 0.067604 -2.084651 5 V 0.179825 -1.954355 6 V 0.203069 -1.910764 Total kinetic energy from orbitals=-1.394226827280D+01 Test job not archived. 1\1\GINC-CLUSTER-BIO\SP\UAM1\ZDO\C1H2(3)\CHAQUIN\06-Jan-2013\0\\# AM1= old pop=full gfprint nosym test\\*** H2CO ****\\0,3\C\H,1,1.08\H,1,1.0 8,2,120.\\Version=AM64L-G09RevA.02\HF=0.1325809\S2=2.013153\S2-1=0.\S2 A=2.000061\RMSD=4.881e-10\Dipole=-1.2899926,0.,-0.7447775\PG=C02V [C2( C1),SGV(H2)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 6 15:48:05 2013. 0.43user 0.43system 0:00.86elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+140660minor)pagefaults 0swaps