Entering Gaussian System, Link 0=/usr/local/g09/g09 Initial command: /usr/local/g09/l1.exe /home/chaquin/ENSEIGNEMENT/Gau-17010.inp -scrdir=/home/chaquin/ENSEIGNEMENT/ Entering Link 1 = /usr/local/g09/l1.exe PID= 17011. 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 17-Sep-2014 ****************************************** ------------------------------------------------------------ # AM1=old SCRF(solvent=methanol) nosym test pop=full gfprint ------------------------------------------------------------ 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=700000,70=2201,72=3,135=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,53=3/2; 6/7=3,28=1/1; 99/5=1,9=1/99; -------------------------- *** CH3-CO2HH+ (MeOH) **** -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0 -0.01505 0.00016 -0.02775 C 0 -0.06818 0.00014 1.44412 O 0 0.94457 -0.00008 2.29479 O 0 -1.22079 0.00003 2.0719 H 0 -1.05086 0.01365 -0.46501 H 0 0.519 -0.92219 -0.3878 H 0 0.54399 0.90728 -0.3879 H 0 -1.13476 -0.00041 3.05989 H 0 1.82686 0. 1.85973 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015052 0.000161 -0.027748 2 6 0 -0.068185 0.000136 1.444122 3 8 0 0.944573 -0.000081 2.294788 4 8 0 -1.220791 0.000027 2.071901 5 1 0 -1.050856 0.013648 -0.465015 6 1 0 0.519002 -0.922188 -0.387795 7 1 0 0.543995 0.907282 -0.387900 8 1 0 -1.134760 -0.000411 3.059893 9 1 0 1.826860 -0.000003 1.859728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472829 0.000000 3 O 2.512977 1.322614 0.000000 4 O 2.421226 1.312481 2.176804 0.000000 5 H 1.124399 2.147238 3.405647 2.542638 0.000000 6 H 1.124978 2.133399 2.868386 3.150788 1.829264 7 H 1.124772 2.134007 2.860172 3.160412 1.829775 8 H 3.284399 1.936053 2.215629 0.991730 3.525934 9 H 2.637273 1.940083 0.983721 3.055027 3.699441 6 7 8 9 6 H 0.000000 7 H 1.829641 0.000000 8 H 3.933339 3.940736 0.000000 9 H 2.759035 2.742397 3.195558 0.000000 Symmetry turned off by external request. Stoichiometry C2H5O2(1+) Framework group C1[X(C2H5O2)] Deg. of freedom 21 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0260831 8.6081215 4.9953115 Standard basis: VSTO-3G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 3 bf 1 - 4 -0.028445016444 0.000304849108 -0.052436951648 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 C2 Shell 2 SP 3 bf 5 - 8 -0.128850068168 0.000256490260 2.728995338911 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 O3 Shell 3 SP 3 bf 9 - 12 1.784983763788 -0.000153462958 4.336520046119 0.6333839781D+01 -0.9996722919D-01 0.1559162750D+00 0.1471848151D+01 0.3995128261D+00 0.6076837186D+00 0.4786906998D+00 0.7001154689D+00 0.3919573931D+00 Atom O4 Shell 4 SP 3 bf 13 - 16 -2.306959796044 0.000051217436 3.915326009260 0.6333839781D+01 -0.9996722919D-01 0.1559162750D+00 0.1471848151D+01 0.3995128261D+00 0.6076837186D+00 0.4786906998D+00 0.7001154689D+00 0.3919573931D+00 Atom H5 Shell 5 S 3 bf 17 - 17 -1.985829710996 0.025790956939 -0.878750725374 0.3144408261D+01 0.1543289673D+00 0.5727578899D+00 0.5353281423D+00 0.1550106373D+00 0.4446345422D+00 Atom H6 Shell 6 S 3 bf 18 - 18 0.980772173622 -1.742682532676 -0.732826417134 0.3144408261D+01 0.1543289673D+00 0.5727578899D+00 0.5353281423D+00 0.1550106373D+00 0.4446345422D+00 Atom H7 Shell 7 S 3 bf 19 - 19 1.028000905499 1.714514911777 -0.733025528128 0.3144408261D+01 0.1543289673D+00 0.5727578899D+00 0.5353281423D+00 0.1550106373D+00 0.4446345422D+00 Atom H8 Shell 8 S 3 bf 20 - 20 -2.144386064025 -0.000775810812 5.782359727761 0.3144408261D+01 0.1543289673D+00 0.5727578899D+00 0.5353281423D+00 0.1550106373D+00 0.4446345422D+00 Atom H9 Shell 9 S 3 bf 21 - 21 3.452264350666 -0.000005862497 3.514376553471 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. 21 basis functions, 63 primitive gaussians, 21 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.6175048591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 -0.015052 0.000161 -0.027748 2 C 2 1.926 1.100 -0.068185 0.000136 1.444122 3 O 3 1.750 1.100 0.944573 -0.000081 2.294788 4 O 4 1.750 1.100 -1.220791 0.000027 2.071901 5 H 5 1.443 1.100 -1.050856 0.013648 -0.465015 6 H 6 1.443 1.100 0.519002 -0.922188 -0.387795 7 H 7 1.443 1.100 0.543995 0.907282 -0.387900 8 H 8 1.443 1.100 -1.134760 -0.000411 3.059893 9 H 9 1.443 1.100 1.826860 -0.000003 1.859728 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. Generate AM1 integrals. NDO Nuclear repulsion= 98.668599269686 Hartrees. NBasis= 21 RedAO= F NBF= 21 NBsUse= 21 1.00D-04 NBFU= 21 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. Error on total polarization charges = -0.00126 SCF Done: E(RAM1) = 0.253892348614E-01 A.U. after 13 cycles Convg = 0.3065D-08 -V/T = 1.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59171 -1.45223 -1.20531 -0.92822 -0.81826 Alpha occ. eigenvalues -- -0.71893 -0.68193 -0.62177 -0.57480 -0.54908 Alpha occ. eigenvalues -- -0.53294 -0.53122 Alpha virt. eigenvalues -- -0.05376 0.00928 0.05161 0.07451 0.11901 Alpha virt. eigenvalues -- 0.11913 0.13926 0.15617 0.16973 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59171 -1.45223 -1.20531 -0.92822 -0.81826 1 1 C 1S 0.15168 0.00700 0.67042 0.29480 0.12768 2 1PX -0.00177 0.03518 -0.00317 0.01713 0.11303 3 1PY -0.00002 0.00000 -0.00011 -0.00001 -0.00012 4 1PZ 0.08142 0.00208 0.10892 -0.14175 -0.09501 5 2 C 1S 0.49483 -0.00152 0.34986 -0.42897 -0.03406 6 1PX -0.00825 0.32250 -0.00314 0.01124 0.41060 7 1PY -0.00006 -0.00001 -0.00001 0.00003 -0.00013 8 1PZ 0.15342 0.00479 -0.31196 -0.24312 0.12491 9 3 O 1S 0.54394 0.63752 -0.25452 0.18913 -0.11848 10 1PX -0.10126 0.01975 -0.02934 0.47280 -0.42522 11 1PY 0.00003 0.00003 0.00000 -0.00004 -0.00001 12 1PZ -0.12886 -0.12561 -0.06501 0.09970 -0.12917 13 4 O 1S 0.54550 -0.63482 -0.22778 0.28153 -0.01952 14 1PX 0.17090 -0.09283 0.03570 -0.33140 -0.13539 15 1PY -0.00002 0.00002 0.00003 -0.00007 -0.00025 16 1PZ -0.01089 0.00044 -0.15363 0.21278 0.59256 17 5 H 1S 0.04599 -0.01284 0.22859 0.13670 0.01281 18 6 H 1S 0.04669 0.01011 0.22936 0.14352 0.09984 19 7 H 1S 0.04671 0.01049 0.22929 0.14387 0.10104 20 8 H 1S 0.15967 -0.15487 -0.11468 0.15303 0.35359 21 9 H 1S 0.14249 0.19000 -0.04137 0.24989 -0.22315 6 7 8 9 10 O O O O O Eigenvalues -- -0.71893 -0.68193 -0.62177 -0.57480 -0.54908 1 1 C 1S 0.19660 0.00016 0.01377 -0.03427 0.00000 2 1PX -0.09979 0.00012 -0.02605 -0.17846 0.00069 3 1PY -0.00021 0.24878 -0.00006 -0.00084 -0.04071 4 1PZ -0.33822 -0.00026 -0.05162 0.47768 -0.00005 5 2 C 1S -0.22796 -0.00006 0.06357 0.16014 -0.00005 6 1PX -0.25474 0.00011 -0.21759 -0.08216 -0.00005 7 1PY -0.00017 0.53724 0.00011 0.00035 -0.00932 8 1PZ 0.27001 0.00025 0.12096 -0.41895 0.00007 9 3 O 1S 0.26349 -0.00001 -0.09761 0.16195 0.00002 10 1PX -0.27511 -0.00020 0.34872 -0.03496 0.00002 11 1PY -0.00022 0.55531 0.00024 0.00058 0.72444 12 1PZ 0.54650 0.00008 -0.03282 0.51671 0.00026 13 4 O 1S -0.08041 0.00008 -0.27790 -0.09078 0.00003 14 1PX 0.18722 -0.00006 0.64646 -0.08126 0.00001 15 1PY -0.00003 0.55453 -0.00004 0.00034 -0.68728 16 1PZ -0.07819 0.00007 0.41301 0.24751 -0.00039 17 5 H 1S 0.22607 0.00201 0.02713 -0.04544 -0.00089 18 6 H 1S 0.12650 -0.13050 0.01325 -0.20153 0.02373 19 7 H 1S 0.12485 0.12872 0.01290 -0.20563 -0.02275 20 8 H 1S -0.04411 -0.00010 0.26679 0.22220 -0.00009 21 9 H 1S -0.26680 -0.00009 0.24550 -0.16126 -0.00002 11 12 13 14 15 O O V V V Eigenvalues -- -0.53294 -0.53122 -0.05376 0.00928 0.05161 1 1 C 1S 0.00015 0.00069 0.00005 -0.22259 0.05306 2 1PX 0.02437 0.70793 0.00005 0.01295 0.08889 3 1PY 0.69626 -0.02430 -0.03708 -0.00031 0.00011 4 1PZ 0.00411 0.10287 -0.00004 -0.40077 0.10677 5 2 C 1S 0.00072 0.01044 -0.00007 0.51573 0.06107 6 1PX -0.00208 -0.05412 0.00001 -0.04484 0.55414 7 1PY -0.01249 0.00038 0.83143 0.00010 -0.00003 8 1PZ -0.00257 -0.05501 0.00019 0.11774 0.19810 9 3 O 1S 0.00167 0.04216 0.00003 -0.16544 -0.17977 10 1PX 0.00080 0.02812 0.00003 0.07664 0.09497 11 1PY -0.21127 0.00659 -0.34737 -0.00012 -0.00009 12 1PZ 0.00962 0.25230 -0.00018 0.31935 0.42976 13 4 O 1S -0.00010 0.00523 0.00003 -0.16169 0.17947 14 1PX 0.00315 0.09040 0.00002 -0.42237 0.17367 15 1PY -0.29333 0.01086 -0.36411 0.00003 -0.00014 16 1PZ -0.00083 -0.03420 -0.00015 -0.05430 0.13261 17 5 H 1S -0.01217 -0.53852 -0.00255 0.04526 0.18593 18 6 H 1S -0.43331 0.24803 0.16581 0.06709 -0.10206 19 7 H 1S 0.44243 0.22964 -0.16313 0.06765 -0.10661 20 8 H 1S -0.00024 -0.02093 -0.00002 0.25222 -0.44684 21 9 H 1S -0.00143 -0.03408 -0.00005 0.30060 0.25659 16 17 18 19 20 V V V V V Eigenvalues -- 0.07451 0.11901 0.11913 0.13926 0.15617 1 1 C 1S 0.22813 0.05552 0.01653 0.49025 -0.09806 2 1PX -0.07351 0.59388 0.19060 -0.03179 -0.13524 3 1PY -0.00016 -0.20464 0.63861 0.00164 0.00056 4 1PZ 0.52372 0.02688 0.00959 -0.37333 -0.05354 5 2 C 1S -0.19341 -0.06441 -0.02044 0.01074 -0.23197 6 1PX -0.22857 -0.05736 -0.01867 -0.04331 0.30084 7 1PY -0.00002 0.04301 -0.13420 -0.00040 -0.00005 8 1PZ 0.51885 0.00044 0.00082 -0.03079 -0.33765 9 3 O 1S -0.10726 0.01394 0.00452 -0.01816 -0.06395 10 1PX -0.18849 -0.02526 -0.00742 -0.10760 -0.34776 11 1PY -0.00003 -0.01167 0.03654 0.00012 0.00001 12 1PZ 0.02985 -0.04823 -0.01557 0.00789 0.10231 13 4 O 1S -0.10133 -0.05859 -0.01887 0.00577 0.03460 14 1PX -0.24679 -0.00075 -0.00076 -0.01019 0.30710 15 1PY 0.00002 -0.01138 0.03560 0.00012 0.00016 16 1PZ -0.05298 -0.17922 -0.05725 0.02137 -0.38336 17 5 H 1S -0.07705 0.49926 0.15310 -0.48723 -0.05262 18 6 H 1S 0.02926 -0.45810 0.39794 -0.41423 0.08475 19 7 H 1S 0.03126 -0.15710 -0.58416 -0.41625 0.08588 20 8 H 1S 0.12383 0.26369 0.08435 -0.03323 0.38385 21 9 H 1S 0.40546 -0.00550 -0.00232 0.14290 0.41021 21 V Eigenvalues -- 0.16973 1 1 C 1S 0.16289 2 1PX -0.14016 3 1PY -0.00002 4 1PZ 0.08478 5 2 C 1S 0.01356 6 1PX 0.38462 7 1PY -0.00009 8 1PZ 0.31789 9 3 O 1S -0.01795 10 1PX 0.44856 11 1PY -0.00003 12 1PZ 0.07503 13 4 O 1S -0.04807 14 1PX 0.03350 15 1PY 0.00015 16 1PZ -0.36687 17 5 H 1S -0.16473 18 6 H 1S -0.02524 19 7 H 1S -0.02302 20 8 H 1S 0.40284 21 9 H 1S -0.40212 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.23150 2 1PX 0.00794 1.11712 3 1PY 0.00005 -0.00015 1.09784 4 1PZ -0.10407 0.01837 -0.00006 0.80692 5 2 C 1S 0.25874 -0.02662 0.00022 0.58767 1.26841 6 1PX 0.00868 0.13072 -0.00003 0.02324 0.01207 7 1PY 0.00004 -0.00007 0.25066 0.00014 0.00005 8 1PZ -0.34500 0.03300 -0.00016 -0.60449 -0.10946 9 3 O 1S 0.00379 -0.02129 -0.00003 -0.00007 0.12430 10 1PX 0.00426 0.01108 -0.00013 0.04645 -0.33832 11 1PY -0.00001 -0.00002 -0.07721 -0.00005 0.00007 12 1PZ 0.07670 0.03214 0.00011 0.13995 -0.33193 13 4 O 1S -0.02087 0.03042 -0.00011 -0.04211 0.11457 14 1PX -0.03444 0.03677 -0.00003 -0.09749 0.46064 15 1PY 0.00000 0.00010 -0.07713 0.00001 0.00001 16 1PZ 0.03110 -0.00044 0.00002 0.03151 -0.17448 17 5 H 1S 0.49615 -0.78830 0.01022 -0.29399 -0.03810 18 6 H 1S 0.49604 0.40263 -0.68211 -0.23399 -0.03924 19 7 H 1S 0.49641 0.42140 0.67105 -0.23381 -0.03940 20 8 H 1S 0.04776 -0.03961 0.00018 0.10007 0.04762 21 9 H 1S -0.00638 0.02094 0.00003 -0.01941 0.01279 6 7 8 9 10 6 1PX 0.78945 7 1PY 0.00000 0.57775 8 1PZ -0.01577 -0.00013 0.92334 9 3 O 1S 0.18784 -0.00004 0.18858 1.84770 10 1PX -0.33286 0.00008 -0.38670 -0.01244 1.23033 11 1PY 0.00014 0.58844 0.00021 -0.00006 0.00006 12 1PZ -0.55871 0.00026 -0.25450 0.28414 -0.11644 13 4 O 1S -0.25048 -0.00003 0.12649 -0.00600 0.01769 14 1PX -0.55471 -0.00005 0.47221 -0.09012 0.12002 15 1PY 0.00001 0.61599 0.00014 0.00001 0.00001 16 1PZ 0.31597 0.00023 -0.00884 -0.03756 0.02034 17 5 H 1S -0.05806 0.00196 0.03414 0.01964 -0.03747 18 6 H 1S 0.02734 -0.12986 0.04173 -0.00417 -0.00467 19 7 H 1S 0.02866 0.12765 0.04202 -0.00453 -0.00413 20 8 H 1S 0.06413 0.00001 -0.01017 0.00359 0.00590 21 9 H 1S 0.00212 0.00000 -0.05171 0.32209 0.73453 11 12 13 14 15 11 1PY 1.75572 12 1PZ 0.00004 1.38740 13 4 O 1S 0.00002 -0.05113 1.84810 14 1PX -0.00004 0.06743 -0.26697 1.27000 15 1PY -0.25583 -0.00007 0.00010 0.00003 1.73206 16 1PZ -0.00011 0.03795 -0.10805 0.14204 0.00016 17 5 H 1S -0.00116 -0.08801 -0.01001 -0.02997 -0.00116 18 6 H 1S 0.07552 0.00437 0.02208 0.04767 0.08204 19 7 H 1S -0.07422 0.00561 0.02268 0.04880 -0.08073 20 8 H 1S -0.00003 0.10518 0.31368 0.16649 -0.00040 21 9 H 1S 0.00008 -0.46320 0.01785 0.14282 -0.00001 16 17 18 19 20 16 1PZ 1.31851 17 5 H 1S 0.00354 0.83489 18 6 H 1S -0.01697 -0.03024 0.81824 19 7 H 1S -0.01756 -0.03093 -0.01815 0.81875 20 8 H 1S 0.85450 0.01402 -0.03010 -0.03080 0.66802 21 9 H 1S 0.01868 -0.00401 0.01370 0.01423 -0.00089 21 21 9 H 1S 0.65795 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.23150 2 1PX 0.00000 1.11712 3 1PY 0.00000 0.00000 1.09784 4 1PZ 0.00000 0.00000 0.00000 0.80692 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.26841 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.78945 7 1PY 0.00000 0.57775 8 1PZ 0.00000 0.00000 0.92334 9 3 O 1S 0.00000 0.00000 0.00000 1.84770 10 1PX 0.00000 0.00000 0.00000 0.00000 1.23033 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.75572 12 1PZ 0.00000 1.38740 13 4 O 1S 0.00000 0.00000 1.84810 14 1PX 0.00000 0.00000 0.00000 1.27000 15 1PY 0.00000 0.00000 0.00000 0.00000 1.73206 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.31851 17 5 H 1S 0.00000 0.83489 18 6 H 1S 0.00000 0.00000 0.81824 19 7 H 1S 0.00000 0.00000 0.00000 0.81875 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.66802 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 21 9 H 1S 0.65795 Gross orbital populations: 1 1 1 C 1S 1.23150 2 1PX 1.11712 3 1PY 1.09784 4 1PZ 0.80692 5 2 C 1S 1.26841 6 1PX 0.78945 7 1PY 0.57775 8 1PZ 0.92334 9 3 O 1S 1.84770 10 1PX 1.23033 11 1PY 1.75572 12 1PZ 1.38740 13 4 O 1S 1.84810 14 1PX 1.27000 15 1PY 1.73206 16 1PZ 1.31851 17 5 H 1S 0.83489 18 6 H 1S 0.81824 19 7 H 1S 0.81875 20 8 H 1S 0.66802 21 9 H 1S 0.65795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.558953 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.221160 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.168662 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834889 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818237 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 O 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.818752 0.000000 0.000000 8 H 0.000000 0.668017 0.000000 9 H 0.000000 0.000000 0.657954 Mulliken atomic charges: 1 1 C -0.253375 2 C 0.441047 3 O -0.221160 4 O -0.168662 5 H 0.165111 6 H 0.181763 7 H 0.181248 8 H 0.331983 9 H 0.342046 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274746 2 C 0.441047 3 O 0.120886 4 O 0.163321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Charge= -8.0409 electrons Dipole moment (field-independent basis, Debye): X= 1.5905 Y= -0.0033 Z= -32.0227 Tot= 32.0622 N-N= 9.866859926969D+01 E-N= 0.000000000000D+00 KE=-1.723265550084D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.591708 -8.437916 2 O -1.452230 -8.189201 3 O -1.205306 -7.294837 4 O -0.928224 -7.298239 5 O -0.818258 -7.276307 6 O -0.718932 -6.999891 7 O -0.681933 -7.253058 8 O -0.621771 -7.159149 9 O -0.574804 -6.842979 10 O -0.549085 -7.242282 11 O -0.532939 -6.105653 12 O -0.531225 -6.063765 13 V -0.053758 -6.982856 14 V 0.009279 -7.029089 15 V 0.051610 -6.794074 16 V 0.074511 -6.702655 17 V 0.119013 -5.688532 18 V 0.119133 -5.627870 19 V 0.139259 -5.456390 20 V 0.156171 -6.654372 21 V 0.169727 -6.565043 Total kinetic energy from orbitals=-1.723265550084D+02 Test job not archived. 1\1\GINC-CLUSTER-BIO\SP\RAM1\ZDO\C2H5O2(1+)\CHAQUIN\17-Sep-2014\0\\# A M1=old SCRF(solvent=methanol) nosym test pop=full gfprint\\*** CH3-CO2 HH+ (MeOH) ****\\1,1\C,0,-0.0150524544,0.0001613192,-0.0277484397\C,0, -0.0681845194,0.0001357288,1.4441221357\O,0,0.9445727255,-0.0000812091 ,2.294787573\O,0,-1.2207905452,0.0000271031,2.0719012883\H,0,-1.050855 8232,0.0136479866,-0.4650148559\H,0,0.5190022811,-0.9221878781,-0.3877 950378\H,0,0.5439946496,0.9072822151,-0.3879004028\H,0,-1.1347602315,- 0.0004105414,3.0598929798\H,0,1.8268596124,-0.0000031023,1.8597279745\ \Version=AM64L-G09RevA.02\HF=0.0253892\RMSD=3.065e-09\Dipole=0.7229728 ,-0.0012326,-15.2854823\PG=C01 [X(C2H5O2)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 17 11:37:50 2014. 6.61user 0.58system 0:08.83elapsed 81%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (517major+147293minor)pagefaults 0swaps