Entering Link 1 = C:\G03W\l1.exe PID= 1364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. 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 03, Revision B.05, 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, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 15-May-2009 ********************************************** %chk=C:/Ziegler/ethylene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------- # hf geom=connectivity pop=full gfprint --------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; -------- ethylene -------- 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 1.33579 B2 1.08621 B3 1.08481 B4 1.0861 B5 1.08492 A1 121.0343 A2 121.06272 A3 121.04345 A4 121.05756 D1 180. D2 180. D3 0. Input 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 1.335786 3 1 0 0.930725 0.000000 -0.559995 4 1 0 -0.929248 0.000000 -0.559734 5 1 0 0.930542 0.000000 1.895873 6 1 0 -0.929396 0.000000 1.895495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335786 0.000000 3 H 1.086206 2.111927 0.000000 4 H 1.084806 2.111042 1.859973 0.000000 5 H 2.111929 1.086097 2.455868 3.080394 0.000000 6 H 2.111084 1.084919 3.080500 2.455229 1.859938 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000164 -0.667897 0.000000 2 6 0 0.000164 0.667889 0.000000 3 1 0 -0.930561 -1.227892 0.000000 4 1 0 0.929412 -1.227631 0.000000 5 1 0 -0.930378 1.227976 0.000000 6 1 0 0.929560 1.227598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 144.9528271 30.1128218 24.9331533 Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 0.000309917068 -1.262143032414 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000309917068 -1.262143032414 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C2 Shell 3 S 3 bf 6 - 6 0.000309917068 1.262127153544 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C2 Shell 4 SP 3 bf 7 - 10 0.000309917068 1.262127153544 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H3 Shell 5 S 3 bf 11 - 11 -1.758506205959 -2.320379905973 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H4 Shell 6 S 3 bf 12 - 12 1.756334060521 -2.319886772250 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H5 Shell 7 S 3 bf 13 - 13 -1.758160089061 2.320538487718 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H6 Shell 8 S 3 bf 14 - 14 1.756613229683 2.319823463725 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 12 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 14 basis functions, 42 primitive gaussians, 14 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3197980730 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 14 RedAO= T NBF= 12 2 NBsUse= 14 1.00D-06 NBFU= 12 2 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 425921. SCF Done: E(RHF) = -77.0723239434 A.U. after 4 cycles Convg = 0.4751D-04 -V/T = 2.0066 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.01960 -11.01880 -0.97732 -0.74310 -0.60294 Alpha occ. eigenvalues -- -0.52802 -0.46277 -0.32416 Alpha virt. eigenvalues -- 0.31860 0.63182 0.68559 0.69192 0.94193 Alpha virt. eigenvalues -- 0.98212 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -11.01960 -11.01880 -0.97732 -0.74310 -0.60294 1 1 C 1S 0.70204 -0.70125 -0.17775 0.13671 0.00012 2 2S 0.01998 -0.03091 0.47083 -0.41608 -0.00044 3 2PX 0.00001 -0.00001 0.00019 -0.00047 0.39381 4 2PY -0.00216 -0.00434 0.11266 0.19817 -0.00122 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S 0.70166 0.70163 -0.17775 -0.13671 0.00008 7 2S 0.01997 0.03092 0.47083 0.41609 -0.00029 8 2PX 0.00001 0.00001 0.00017 0.00035 0.39379 9 2PY 0.00216 -0.00433 -0.11266 0.19818 0.00127 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00474 0.00487 0.11480 -0.22340 -0.25900 12 4 H 1S -0.00474 0.00488 0.11513 -0.22422 0.25966 13 5 H 1S -0.00473 -0.00488 0.11483 0.22350 -0.25889 14 6 H 1S -0.00474 -0.00489 0.11511 0.22412 0.25974 6 7 8 9 10 (A')--O (A')--O (A")--O (A")--V (A')--V EIGENVALUES -- -0.52802 -0.46277 -0.32416 0.31860 0.63182 1 1 C 1S -0.01507 -0.00010 0.00000 0.00000 0.00166 2 2S 0.02494 0.00053 0.00000 0.00000 -0.01027 3 2PX 0.00081 -0.39192 0.00000 0.00000 0.70833 4 2PY 0.50208 -0.00039 0.00000 0.00000 0.00638 5 2PZ 0.00000 0.00000 0.63524 -0.81060 0.00000 6 2 C 1S -0.01508 0.00011 0.00000 0.00000 0.00143 7 2S 0.02496 -0.00053 0.00000 0.00000 -0.00896 8 2PX 0.00110 0.39194 0.00000 0.00000 0.70836 9 2PY -0.50208 -0.00001 0.00000 0.00000 -0.00587 10 2PZ 0.00000 0.00000 0.63524 0.81060 0.00000 11 3 H 1S -0.21724 0.34818 0.00000 0.00000 0.63291 12 4 H 1S -0.21634 -0.34732 0.00000 0.00000 -0.61680 13 5 H 1S -0.21751 -0.34800 0.00000 0.00000 0.63195 14 6 H 1S -0.21606 0.34754 0.00000 0.00000 -0.61780 11 12 13 14 (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.68559 0.69192 0.94193 0.98212 1 1 C 1S -0.12431 0.16714 -0.00124 -0.11417 2 2S 0.82160 -1.04443 0.00937 0.86679 3 2PX 0.00900 0.00188 0.95132 -0.00598 4 2PY -0.50978 0.21807 0.00583 1.14639 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.12407 -0.16733 0.00117 0.11417 7 2S 0.82007 1.04569 -0.00879 -0.86673 8 2PX 0.00949 -0.00299 -0.95127 0.00581 9 2PY 0.50939 0.21887 0.00620 1.14642 10 2PZ 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.61893 0.64337 0.61057 0.11148 12 4 H 1S -0.63537 0.64180 -0.61412 0.11944 13 5 H 1S -0.61772 -0.64537 -0.61094 -0.11172 14 6 H 1S -0.63462 -0.64172 0.61368 -0.11929 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07025 2 2S -0.21049 0.79357 3 2PX -0.00003 -0.00015 0.61737 4 2PY 0.00205 -0.03360 0.00002 0.60815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80707 6 2 C 1S 0.02742 -0.06969 0.00001 -0.11848 0.00000 7 2S -0.06969 0.09723 0.00002 0.29570 0.00000 8 2PX 0.00001 -0.00001 0.00294 0.00002 0.00000 9 2PY 0.11848 -0.29569 -0.00004 -0.45099 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.80707 11 3 H 1S -0.10896 0.28329 -0.47701 -0.28048 0.00000 12 4 H 1S -0.10909 0.28312 0.47666 -0.28055 0.00000 13 5 H 1S 0.02705 -0.08874 0.06835 -0.10300 0.00000 14 6 H 1S 0.02706 -0.08864 -0.06836 -0.10304 0.00000 6 7 8 9 10 6 2 C 1S 2.07025 7 2S -0.21049 0.79357 8 2PX -0.00002 -0.00013 0.61738 9 2PY -0.00205 0.03359 -0.00001 0.60815 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.80707 11 3 H 1S 0.02705 -0.08875 0.06836 0.10301 0.00000 12 4 H 1S 0.02706 -0.08865 -0.06835 0.10303 0.00000 13 5 H 1S -0.10898 0.28329 -0.47697 0.28049 0.00000 14 6 H 1S -0.10907 0.28311 0.47672 0.28053 0.00000 11 12 13 14 11 3 H 1S 0.59728 12 4 H 1S -0.15567 0.59686 13 5 H 1S -0.08723 0.12761 0.59724 14 6 H 1S 0.12763 -0.08705 -0.15568 0.59691 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07025 2 2S -0.05228 0.79357 3 2PX 0.00000 0.00000 0.61737 4 2PY 0.00000 0.00000 0.00000 0.60815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80707 6 2 C 1S 0.00000 -0.00305 0.00000 -0.00859 0.00000 7 2S -0.00305 0.03866 0.00000 0.12147 0.00000 8 2PX 0.00000 0.00000 0.00070 0.00000 0.00000 9 2PY -0.00859 0.12147 0.00000 0.14793 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.19293 11 3 H 1S -0.00685 0.13964 0.19152 0.06776 0.00000 12 4 H 1S -0.00688 0.13979 0.19152 0.06790 0.00000 13 5 H 1S 0.00016 -0.00935 -0.00405 -0.01243 0.00000 14 6 H 1S 0.00016 -0.00935 -0.00405 -0.01246 0.00000 6 7 8 9 10 6 2 C 1S 2.07025 7 2S -0.05228 0.79357 8 2PX 0.00000 0.00000 0.61738 9 2PY 0.00000 0.00000 0.00000 0.60815 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.80707 11 3 H 1S 0.00016 -0.00935 -0.00405 -0.01244 0.00000 12 4 H 1S 0.00016 -0.00935 -0.00405 -0.01246 0.00000 13 5 H 1S -0.00685 0.13966 0.19150 0.06778 0.00000 14 6 H 1S -0.00687 0.13976 0.19153 0.06788 0.00000 11 12 13 14 11 3 H 1S 0.59728 12 4 H 1S -0.02325 0.59686 13 5 H 1S -0.00469 0.00196 0.59724 14 6 H 1S 0.00196 -0.00469 -0.02325 0.59691 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 1.15910 3 2PX 0.99301 4 2PY 0.97972 5 2PZ 1.00000 6 2 C 1S 1.99295 7 2S 1.15910 8 2PX 0.99301 9 2PY 0.97972 10 2PZ 1.00000 11 3 H 1S 0.93770 12 4 H 1S 0.93751 13 5 H 1S 0.93769 14 6 H 1S 0.93754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.791858 0.599887 0.392075 0.392328 -0.025669 -0.025699 2 C 0.599887 4.791859 -0.025672 -0.025699 0.392098 0.392303 3 H 0.392075 -0.025672 0.597280 -0.023252 -0.004690 0.001964 4 H 0.392328 -0.025699 -0.023252 0.596861 0.001964 -0.004686 5 H -0.025669 0.392098 -0.004690 0.001964 0.597240 -0.023255 6 H -0.025699 0.392303 0.001964 -0.004686 -0.023255 0.596913 Mulliken atomic charges: 1 1 C -0.124780 2 C -0.124775 3 H 0.062296 4 H 0.062485 5 H 0.062313 6 H 0.062461 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C -0.000001 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): = 80.7074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7783 YY= -12.0045 ZZ= -13.4816 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6432 YY= 0.4169 ZZ= -1.0601 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.0020 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0003 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0870 YYYY= -63.7819 ZZZZ= -10.8960 XXXY= -0.0002 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4260 XXZZ= -6.3589 YYZZ= -12.8927 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 3.331979807299D+01 E-N=-2.459954428756D+02 KE= 7.656464803374D+01 Symmetry A' KE= 7.402951204767D+01 Symmetry A" KE= 2.535135986069D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -11.01960 15.65122 2 (A')--O -11.01880 15.63184 3 (A')--O -0.97732 1.42242 4 (A')--O -0.74310 1.19804 5 (A')--O -0.60294 0.87756 6 (A')--O -0.52802 1.18852 7 (A')--O -0.46277 1.04516 8 (A")--O -0.32416 1.26757 9 (A")--V 0.31860 1.81993 10 (A')--V 0.63182 1.96497 11 (A')--V 0.68559 2.31842 12 (A')--V 0.69192 2.56274 13 (A')--V 0.94193 2.61462 14 (A')--V 0.98212 3.34051 Total kinetic energy from orbitals= 7.656464803374D+01 1|1|UNPC-UNK|SP|RHF|STO-3G|C2H4|PCUSER|15-May-2009|0||# HF GEOM=CONNEC TIVITY POP=FULL GFPRINT||ethylene||0,1|C|C,1,1.33578625|H,1,1.08620624 ,2,121.03429917|H,1,1.08480587,2,121.06271981,3,180.,0|H,2,1.08609691, 1,121.04345368,4,180.,0|H,2,1.08491947,1,121.05755886,4,0.,0||Version= x86-Win32-G03RevB.05|State=1-A'|HF=-77.0723239|RMSD=4.751e-005|Dipole= 0.0000116,0.,0.0000026|PG=CS [SG(C2H4)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri May 15 13:17:15 2009.