Entering Gaussian System, Link 0=/usr/local/g09/g09 Initial command: /usr/local/g09/l1.exe /home/chaquin/ENSEIGNEMENT/Gau-4246.inp -scrdir=/home/chaquin/ENSEIGNEMENT/ Entering Link 1 = /usr/local/g09/l1.exe PID= 4247. 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 21-Nov-2012 ****************************************** -------------------------------------- # AM1=old pop=full gfprint test, nosym -------------------------------------- 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; -------------- **** H-CN **** -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 1.064 N 2 1.156 1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.064000 3 7 0 0.000000 0.000000 2.220000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.064000 0.000000 3 N 2.220000 1.156000 0.000000 Symmetry turned off by external request. Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Rotational constants (GHZ): 0.0000000 44.3496784 44.3496784 Standard basis: VSTO-3G (5D, 7F) AO basis set (Overlap normalization): Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3144408261D+01 0.1543289673D+00 0.5727578899D+00 0.5353281423D+00 0.1550106373D+00 0.4446345422D+00 Atom C2 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 2.010668605390 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 N3 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 4.195192015006 0.4629708865D+01 -0.9996722919D-01 0.1559162750D+00 0.1075844775D+01 0.3995128261D+00 0.6076837186D+00 0.3498981113D+00 0.7001154689D+00 0.3919573931D+00 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 9 basis functions, 27 primitive gaussians, 9 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.3365435896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. Generate AM1 integrals. NDO Nuclear repulsion= 22.539317785172 Hartrees. NBasis= 9 RedAO= F NBF= 9 NBsUse= 9 1.00D-04 NBFU= 9 Simple Huckel Guess. 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(RAM1) = 0.494390945654E-01 A.U. after 12 cycles Convg = 0.2687D-09 -V/T = 1.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.34957 -0.78562 -0.51391 -0.50448 -0.50448 Alpha virt. eigenvalues -- 0.06419 0.06419 0.11295 0.23687 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.34957 -0.78562 -0.51391 -0.50448 -0.50448 1 1 H 1S 0.12547 0.51721 0.31341 0.00000 0.00000 2 2 C 1S 0.58521 0.55654 -0.08649 0.00000 0.00000 3 1PX 0.00000 0.00000 0.00000 0.00237 0.68873 4 1PY 0.00000 0.00000 0.00000 0.68873 -0.00237 5 1PZ 0.28500 -0.45178 -0.44908 0.00000 0.00000 6 3 N 1S 0.68904 -0.44327 0.48852 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00249 0.72501 8 1PY 0.00000 0.00000 0.00000 0.72501 -0.00249 9 1PZ -0.29288 -0.14888 0.67377 0.00000 0.00000 6 7 8 9 V V V V Eigenvalues -- 0.06419 0.06419 0.11295 0.23687 1 1 H 1S 0.00000 0.00000 0.74631 0.24807 2 2 C 1S 0.00000 0.00000 -0.52929 0.24529 3 1PX 0.01389 0.72488 0.00000 0.00000 4 1PY 0.72488 -0.01389 0.00000 0.00000 5 1PZ 0.00000 0.00000 0.22809 0.67895 6 3 N 1S 0.00000 0.00000 0.08215 -0.28867 7 1PX -0.01320 -0.68861 0.00000 0.00000 8 1PY -0.68861 0.01320 0.00000 0.00000 9 1PZ 0.00000 0.00000 -0.32263 0.57793 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.76296 2 2 C 1S 0.66834 1.31937 3 1PX 0.00000 0.00000 0.94871 4 1PY 0.00000 0.00000 0.00000 0.94871 5 1PZ -0.67731 -0.09161 0.00000 0.00000 0.97401 6 3 N 1S 0.02060 0.22858 0.00000 0.00000 0.35451 7 1PX 0.00000 0.00000 0.99868 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.99868 0.00000 9 1PZ 0.19484 -0.62505 0.00000 0.00000 -0.63758 6 7 8 9 6 3 N 1S 1.81984 7 1PX 0.00000 1.05129 8 1PY 0.00000 0.00000 1.05129 9 1PZ 0.38667 0.00000 0.00000 1.12382 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.76296 2 2 C 1S 0.00000 1.31937 3 1PX 0.00000 0.00000 0.94871 4 1PY 0.00000 0.00000 0.00000 0.94871 5 1PZ 0.00000 0.00000 0.00000 0.00000 0.97401 6 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 6 3 N 1S 1.81984 7 1PX 0.00000 1.05129 8 1PY 0.00000 0.00000 1.05129 9 1PZ 0.00000 0.00000 0.00000 1.12382 Gross orbital populations: 1 1 1 H 1S 0.76296 2 2 C 1S 1.31937 3 1PX 0.94871 4 1PY 0.94871 5 1PZ 0.97401 6 3 N 1S 1.81984 7 1PX 1.05129 8 1PY 1.05129 9 1PZ 1.12382 Condensed to atoms (all electrons): 1 2 3 1 H 0.762962 0.000000 0.000000 2 C 0.000000 4.190809 0.000000 3 N 0.000000 0.000000 5.046229 Mulliken atomic charges: 1 1 H 0.237038 2 C -0.190809 3 N -0.046229 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.046229 3 N -0.046229 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= -3.7230 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -23.4844 Tot= 23.4844 N-N= 2.253931778517D+01 E-N= 0.000000000000D+00 KE=-3.766362868251D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.349571 -4.603628 2 O -0.785625 -3.551294 3 O -0.513911 -3.527988 4 O -0.504479 -3.574453 5 O -0.504479 -3.574453 6 V 0.064192 -3.318793 7 V 0.064192 -3.318793 8 V 0.112948 -2.955289 9 V 0.236870 -3.466510 Total kinetic energy from orbitals=-3.766362868251D+01 Test job not archived. 1\1\GINC-CLUSTER-BIO\SP\RAM1\ZDO\C1H1N1\CHAQUIN\21-Nov-2012\0\\# AM1=o ld pop=full gfprint test, nosym\\**** H-CN ****\\0,1\H\C,1,1.064\N,2,1 .156,1,180.\\Version=AM64L-G09RevA.02\HF=0.0494391\RMSD=2.687e-10\Dipo le=0.,0.,-9.2394902\PG=C*V [C*(H1C1N1)]\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" 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 Wed Nov 21 15:06:25 2012. 0.45user 0.41system 0:00.86elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+140578minor)pagefaults 0swaps