Entering Gaussian System, Link 0=/usr/local/g98/g98 Initial command: /usr/local/g98/l1.exe /scratch/allaccess/Gau-56774.inp -scrdir=/scratch/allaccess/ Entering Link 1 = /usr/local/g98/l1.exe PID= 56779. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.11.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. *************************************************** Gaussian 98: DEC-AXP-OSF/1-G98RevA.11.2 4-Jan-2002 5-Feb-2003 *************************************************** --------------------- # rhf/sto-3g pop=full --------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=3,28=1/1; 99/5=1,9=1/99; --- lip --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 H 2 B5 1 A4 4 D3 0 Variables: B1 1.32592 B2 1.09827 B3 1.09826 B4 1.09827 B5 1.09826 A1 122.71594 A2 122.71798 A3 122.71594 A4 122.71798 D1 179.99864 D2 -0.00019 D3 -179.99975 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.325916( 1) 3 3 H 1 1.098267( 2) 2 122.716( 6) 4 4 H 1 1.098263( 3) 2 122.718( 7) 3 179.999( 10) 0 5 5 H 2 1.098267( 4) 1 122.716( 8) 4 0.000( 11) 0 6 6 H 2 1.098263( 5) 1 122.718( 9) 4 -180.000( 12) 0 ------------------------------------------------------------------------ Z-Matrix 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 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 -0.000022 -0.593616 5 1 0 -0.924038 -0.000019 1.919501 6 1 0 0.924014 0.000026 1.919532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119454 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Interatomic angles: C2-C1-H3=122.7159 C2-C1-H4=122.718 H3-C1-H4=114.5661 C1-C2-H5=122.7159 C1-C2-H6=122.718 H5-C2-H6=114.5661 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 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 -0.662958 0.000000 -0.000003 2 6 0 0.662958 0.000000 0.000001 3 1 0 -1.256544 -0.924038 0.000012 4 1 0 -1.256573 0.924015 0.000000 5 1 0 1.256544 0.924038 0.000005 6 1 0 1.256573 -0.924015 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262112 29.8802208 24.8276170 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 14 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 14 basis functions 42 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272125 Hartrees. One-electron integrals computed using PRISM. NBasis= 14 RedAO= T NBF= 14 NBsUse= 14 1.00D-04 NBFU= 14 Projected INDO Guess. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Keep R1 integrals in memory in canonical form, NReq= 811627. SCF Done: E(RHF) = -77.0723210010 A.U. after 4 cycles Convg = 0.4911D-04 -V/T = 2.0070 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.02154 -11.02068 -0.97676 -0.74101 -0.59367 Alpha occ. eigenvalues -- -0.53506 -0.45286 -0.32740 Alpha virt. eigenvalues -- 0.32259 0.60421 0.68046 0.68745 0.91999 Alpha virt. eigenvalues -- 1.00242 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.02154 -11.02068 -0.97676 -0.74101 -0.59367 1 1 C 1S 0.70185 0.70146 -0.17854 -0.13550 0.00000 2 2S 0.01979 0.03088 0.47291 0.41376 0.00000 3 2PX -0.00212 0.00435 0.11652 -0.20150 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.39659 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S 0.70185 -0.70146 -0.17854 0.13550 0.00000 7 2S 0.01979 -0.03088 0.47291 -0.41376 0.00000 8 2PX 0.00212 0.00435 -0.11652 -0.20150 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.39659 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00465 -0.00479 0.11238 0.22309 -0.26041 12 4 H 1S -0.00465 -0.00479 0.11238 0.22309 0.26041 13 5 H 1S -0.00465 0.00479 0.11238 -0.22309 0.26041 14 6 H 1S -0.00465 0.00479 0.11238 -0.22309 -0.26041 6 7 8 9 10 O O O V V EIGENVALUES -- -0.53506 -0.45286 -0.32740 0.32259 0.60421 1 1 C 1S -0.01486 0.00000 0.00000 0.00000 -0.00001 2 2S 0.01992 0.00000 -0.00001 -0.00001 0.00005 3 2PX 0.49724 0.00002 0.00000 0.00000 0.00001 4 2PY -0.00001 0.39100 0.00001 0.00001 0.69005 5 2PZ 0.00000 -0.00001 0.63416 0.81286 -0.00001 6 2 C 1S -0.01486 0.00000 0.00000 0.00000 0.00001 7 2S 0.01992 0.00000 0.00000 0.00000 -0.00005 8 2PX -0.49724 -0.00002 0.00000 0.00000 0.00001 9 2PY 0.00001 -0.39100 -0.00001 0.00001 0.69005 10 2PZ 0.00000 -0.00001 0.63416 -0.81286 0.00001 11 3 H 1S -0.21810 -0.35127 0.00000 0.00001 0.61534 12 4 H 1S -0.21813 0.35125 0.00000 0.00000 -0.61537 13 5 H 1S -0.21810 -0.35127 0.00000 0.00000 -0.61534 14 6 H 1S -0.21813 0.35125 0.00000 0.00001 0.61537 11 12 13 14 V V V V EIGENVALUES -- 0.68046 0.68745 0.91999 1.00242 1 1 C 1S -0.17083 -0.12286 0.00000 -0.10937 2 2S 1.05906 0.80858 0.00001 0.85433 3 2PX -0.19023 -0.52040 -0.00002 1.16598 4 2PY -0.00002 -0.00001 0.94000 -0.00001 5 2PZ 0.00001 0.00001 0.00000 0.00000 6 2 C 1S 0.17083 -0.12286 0.00000 0.10937 7 2S -1.05906 0.80858 0.00001 -0.85433 8 2PX -0.19023 0.52040 0.00002 1.16598 9 2PY -0.00002 0.00001 -0.94000 -0.00001 10 2PZ 0.00000 -0.00001 0.00000 0.00000 11 3 H 1S -0.63148 -0.62264 0.59884 0.14011 12 4 H 1S -0.63145 -0.62263 -0.59885 0.14014 13 5 H 1S 0.63148 -0.62264 0.59884 -0.14011 14 6 H 1S 0.63145 -0.62263 -0.59885 -0.14014 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07022 2 2S -0.21048 0.79316 3 2PX 0.00134 -0.03654 0.60290 4 2PY 0.00000 0.00000 0.00000 0.62034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80433 6 2 C 1S 0.02857 -0.07287 -0.12007 0.00000 0.00000 7 2S -0.07287 0.10456 0.29641 0.00000 0.00000 8 2PX 0.12007 -0.29641 -0.44042 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00881 0.00000 10 2PZ 0.00000 -0.00001 0.00000 0.00000 0.80433 11 3 H 1S -0.10735 0.28173 -0.28064 -0.48125 0.00000 12 4 H 1S -0.10735 0.28174 -0.28065 0.48124 0.00000 13 5 H 1S 0.02701 -0.08690 -0.10076 -0.06814 0.00000 14 6 H 1S 0.02701 -0.08690 -0.10076 0.06813 0.00000 6 7 8 9 10 6 2 C 1S 2.07022 7 2S -0.21048 0.79316 8 2PX -0.00134 0.03654 0.60290 9 2PY 0.00000 0.00000 0.00000 0.62034 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.80433 11 3 H 1S 0.02701 -0.08690 0.10076 0.06814 0.00000 12 4 H 1S 0.02701 -0.08690 0.10076 -0.06813 0.00000 13 5 H 1S -0.10735 0.28173 0.28064 0.48125 0.00000 14 6 H 1S -0.10735 0.28174 0.28065 -0.48124 0.00000 11 12 13 14 11 3 H 1S 0.60244 12 4 H 1S -0.16237 0.60243 13 5 H 1S 0.13201 -0.09028 0.60244 14 6 H 1S -0.09028 0.13201 -0.16237 0.60243 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07022 2 2S -0.05228 0.79316 3 2PX 0.00000 0.00000 0.60290 4 2PY 0.00000 0.00000 0.00000 0.62034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80433 6 2 C 1S 0.00000 -0.00326 -0.00891 0.00000 0.00000 7 2S -0.00326 0.04211 0.12278 0.00000 0.00000 8 2PX -0.00891 0.12278 0.14427 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00214 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.19567 11 3 H 1S -0.00656 0.13692 0.07044 0.18805 0.00000 12 4 H 1S -0.00656 0.13693 0.07045 0.18804 0.00000 13 5 H 1S 0.00016 -0.00885 -0.01186 -0.00386 0.00000 14 6 H 1S 0.00016 -0.00885 -0.01186 -0.00386 0.00000 6 7 8 9 10 6 2 C 1S 2.07022 7 2S -0.05228 0.79316 8 2PX 0.00000 0.00000 0.60290 9 2PY 0.00000 0.00000 0.00000 0.62034 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.80433 11 3 H 1S 0.00016 -0.00885 -0.01186 -0.00386 0.00000 12 4 H 1S 0.00016 -0.00885 -0.01186 -0.00386 0.00000 13 5 H 1S -0.00656 0.13692 0.07044 0.18805 0.00000 14 6 H 1S -0.00656 0.13693 0.07045 0.18804 0.00000 11 12 13 14 11 3 H 1S 0.60244 12 4 H 1S -0.02471 0.60243 13 5 H 1S 0.00187 -0.00436 0.60244 14 6 H 1S -0.00436 0.00187 -0.02471 0.60243 Gross orbital populations: 1 1 1 C 1S 1.99297 2 2S 1.15866 3 2PX 0.97821 4 2PY 0.99084 5 2PZ 1.00000 6 2 C 1S 1.99297 7 2S 1.15866 8 2PX 0.97821 9 2PY 0.99084 10 2PZ 1.00000 11 3 H 1S 0.93966 12 4 H 1S 0.93966 13 5 H 1S 0.93966 14 6 H 1S 0.93966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786390 0.605419 0.388855 0.388857 -0.024422 -0.024421 2 C 0.605419 4.786390 -0.024422 -0.024421 0.388855 0.388857 3 H 0.388855 -0.024422 0.602437 -0.024713 0.001867 -0.004362 4 H 0.388857 -0.024421 -0.024713 0.602432 -0.004362 0.001867 5 H -0.024422 0.388855 0.001867 -0.004362 0.602437 -0.024713 6 H -0.024421 0.388857 -0.004362 0.001867 -0.024713 0.602432 Total atomic charges: 1 1 C -0.120678 2 C -0.120678 3 H 0.060338 4 H 0.060340 5 H 0.060338 6 H 0.060340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 81.2496 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -11.8534 YY= -11.8656 ZZ= -13.4917 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -64.0050 YYYY= -24.1273 ZZZZ= -10.9087 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4247 XXZZ= -13.0539 YYZZ= -6.3438 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632721250D+01 E-N=-2.457972695673D+02 KE= 7.653798723313D+01 1\1\GINC-LEINSTER\SP\RHF\STO-3G\C2H4\BURKE\05-Feb-2003\0\\# RHF/STO-3G POP=FULL\\lip\\0,1\C\C,1,1.325916\H,1,1.098267,2,122.715943\H,1,1.098 263,2,122.71798,3,179.998636,0\H,2,1.098267,1,122.715943,4,-0.000186,0 \H,2,1.098263,1,122.71798,4,-179.999752,0\\Version=DEC-AXP-OSF/1-G98Re vA.11.2\HF=-77.072321\RMSD=4.911e-05\Dipole=0.,-0.0000022,0.\PG=C01 [X (C2H4)]\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 98.