Entering Link 1 = C:\G03W\l1.exe PID= 3416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Nov-2010 ****************************************** %chk=ethylene_opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//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 1.32592 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 180. D2 0. D3 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 0.000000 -0.593616 5 1 0 -0.924038 0.000000 1.919501 6 1 0 0.924014 0.000000 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 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662958 0.000000 2 6 0 0.000000 -0.662958 0.000000 3 1 0 0.924038 1.256543 0.000000 4 1 0 -0.924014 1.256574 0.000000 5 1 0 -0.924038 -1.256543 0.000000 6 1 0 0.924014 -1.256574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: VSTO-3G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.4024242622 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 2.794749 Diff=-0.154D+01 RMSDP= 0.408D+00. It= 2 PL= 0.535D-01 DiagD=T ESCF= 0.856201 Diff=-0.194D+01 RMSDP= 0.995D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 0.723552 Diff=-0.133D+00 RMSDP= 0.378D-02. It= 4 PL= 0.549D-03 DiagD=F ESCF= 0.708923 Diff=-0.146D-01 RMSDP= 0.160D-03. It= 5 PL= 0.222D-03 DiagD=F ESCF= 0.712854 Diff= 0.393D-02 RMSDP= 0.609D-04. It= 6 PL= 0.876D-04 DiagD=F ESCF= 0.712850 Diff=-0.382D-05 RMSDP= 0.435D-04. It= 7 PL= 0.699D-05 DiagD=F ESCF= 0.712848 Diff=-0.132D-05 RMSDP= 0.210D-05. It= 8 PL= 0.256D-05 DiagD=F ESCF= 0.712849 Diff= 0.580D-06 RMSDP= 0.643D-06. 4-point extrapolation. It= 9 PL= 0.942D-06 DiagD=F ESCF= 0.712849 Diff=-0.414D-09 RMSDP= 0.359D-06. It= 10 PL= 0.140D-05 DiagD=F ESCF= 0.712849 Diff=-0.449D-09 RMSDP= 0.582D-06. It= 11 PL= 0.855D-06 DiagD=F ESCF= 0.712849 Diff= 0.437D-09 RMSDP= 0.205D-06. It= 12 PL= 0.319D-06 DiagD=F ESCF= 0.712849 Diff=-0.411D-10 RMSDP= 0.117D-06. It= 13 PL= 0.106D-07 DiagD=F ESCF= 0.712849 Diff=-0.919D-11 RMSDP= 0.310D-08. Energy= 0.026197230654 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21852 -0.80442 -0.58045 -0.52562 -0.43496 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217949 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217949 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891028 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891023 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891028 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891023 Mulliken atomic charges: 1 1 C -0.217949 2 C -0.217949 3 H 0.108972 4 H 0.108977 5 H 0.108972 6 H 0.108977 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005342 0.000000000 -0.000008890 2 6 -0.000005342 0.000000000 0.000008890 3 1 0.000005243 0.000000000 -0.000004573 4 1 -0.000007059 0.000000000 -0.000003215 5 1 -0.000005243 0.000000000 0.000004573 6 1 0.000007060 0.000000000 0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008890 RMS 0.000004901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016678 RMS 0.000006037 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 2.85063674D-10. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00002 0.00000 0.00003 0.00003 2.50565 R2 2.07542 0.00001 0.00000 0.00002 0.00002 2.07544 R3 2.07542 0.00001 0.00000 0.00002 0.00002 2.07544 R4 2.07542 0.00001 0.00000 0.00002 0.00002 2.07544 R5 2.07542 0.00001 0.00000 0.00002 0.00002 2.07544 A1 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A2 2.14183 0.00000 0.00000 -0.00001 -0.00001 2.14182 A3 1.99956 0.00000 0.00000 0.00000 0.00000 1.99956 A4 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A5 2.14183 0.00000 0.00000 -0.00001 -0.00001 2.14182 A6 1.99956 0.00000 0.00000 0.00000 0.00000 1.99956 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-6.047114D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0983 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7159 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.718 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.5661 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.7159 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.718 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5661 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 0.000000 -0.593616 5 1 0 -0.924038 0.000000 1.919501 6 1 0 0.924014 0.000000 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 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662958 0.000000 2 6 0 0.000000 -0.662958 0.000000 3 1 0 0.924038 1.256543 0.000000 4 1 0 -0.924014 1.256574 0.000000 5 1 0 -0.924038 -1.256543 0.000000 6 1 0 0.924014 -1.256574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21852 -0.80442 -0.58045 -0.52562 -0.43496 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217949 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217949 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891028 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891023 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891028 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891023 Mulliken atomic charges: 1 1 C -0.217949 2 C -0.217949 3 H 0.108972 4 H 0.108977 5 H 0.108972 6 H 0.108977 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 Final structure in terms of initial Z-matrix: 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=1.325916 B2=1.09826653 B3=1.0982631 B4=1.09826653 B5=1.0982631 A1=122.71594253 A2=122.71797992 A3=122.71594253 A4=122.71797992 D1=180. D2=0. D3=180. 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C2H4|PCUSER|09-Nov-2010|0||# opt am1 geom=c onnectivity||Ethylene||0,1|C,0.,0.,0.|C,0.,0.,1.325916|H,0.9240379974, 0.,-0.5935849984|H,-0.9240140036,0.,-0.5936160021|H,-0.9240379974,0.,1 .9195009983|H,0.9240140036,0.,1.919532002||Version=IA32W-G03RevE.01|St ate=1-AG|HF=0.0261972|RMSD=0.000e+000|RMSF=4.901e-006|Thermal=0.|Dipol e=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 09 16:13:18 2010.