Entering Link 1 = C:\G03W\l1.exe PID= 3164. 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. 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 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 20-Feb-2009 ****************************************** %chk=C:/Documents and Settings/af706/My Documents/Module 3/Diels alder/Reactants /Ethene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.07 A1 119.88653 A2 119.88653 A3 120.22695 A4 119.88653 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) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 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 1 0 0.000000 0.000000 1.070000 3 1 0 0.927705 0.000000 -0.533164 4 6 0 -1.170944 0.000000 -0.682243 5 1 0 -1.170944 0.000000 -1.752243 6 1 0 -2.098649 0.000000 -0.149080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 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 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648695 29.8053186 24.7569805 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 19.5356096857 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= 0.692D+00 DiagD=T ESCF= 2.939079 Diff=-0.140D+01 RMSDP= 0.408D+00. It= 2 PL= 0.540D-01 DiagD=T ESCF= 0.960886 Diff=-0.198D+01 RMSDP= 0.989D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.827724 Diff=-0.133D+00 RMSDP= 0.371D-02. It= 4 PL= 0.469D-03 DiagD=F ESCF= 0.813380 Diff=-0.143D-01 RMSDP= 0.148D-03. It= 5 PL= 0.195D-03 DiagD=F ESCF= 0.817222 Diff= 0.384D-02 RMSDP= 0.582D-04. It= 6 PL= 0.799D-04 DiagD=F ESCF= 0.817218 Diff=-0.350D-05 RMSDP= 0.450D-04. It= 7 PL= 0.542D-05 DiagD=F ESCF= 0.817217 Diff=-0.140D-05 RMSDP= 0.206D-05. It= 8 PL= 0.180D-05 DiagD=F ESCF= 0.817217 Diff= 0.641D-06 RMSDP= 0.615D-06. 4-point extrapolation. It= 9 PL= 0.622D-06 DiagD=F ESCF= 0.817217 Diff=-0.389D-09 RMSDP= 0.336D-06. It= 10 PL= 0.113D-05 DiagD=F ESCF= 0.817217 Diff=-0.557D-09 RMSDP= 0.771D-06. It= 11 PL= 0.759D-06 DiagD=F ESCF= 0.817217 Diff= 0.584D-09 RMSDP= 0.268D-06. It= 12 PL= 0.259D-06 DiagD=F ESCF= 0.817217 Diff=-0.711D-10 RMSDP= 0.148D-06. It= 13 PL= 0.739D-08 DiagD=F ESCF= 0.817217 Diff=-0.158D-10 RMSDP= 0.253D-08. Energy= 0.030032770830 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) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21893 -0.81197 -0.59058 -0.51860 -0.44746 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04703 0.15889 0.16670 0.18830 0.20631 Alpha virt. eigenvalues -- 0.20973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889439 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889439 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890162 Mulliken atomic charges: 1 1 C -0.220399 2 H 0.110561 3 H 0.109838 4 C -0.220399 5 H 0.110561 6 H 0.109838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 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 -0.048582716 0.000000000 -0.028948115 2 1 0.005274225 0.000000000 0.019148413 3 1 0.019641171 0.000000000 -0.004734753 4 6 0.048582716 0.000000000 0.028948115 5 1 -0.005274225 0.000000000 -0.019148413 6 1 -0.019641171 0.000000000 0.004734752 ------------------------------------------------------------------- Cartesian Forces: Max 0.048582716 RMS 0.021084345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027766495 RMS 0.013148572 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= 1.51571608D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02625245 RMS(Int)= 0.00060038 Iteration 2 RMS(Cart)= 0.00069454 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01915 0.00000 0.05128 0.05128 2.07329 R2 2.02201 0.01939 0.00000 0.05191 0.05191 2.07392 R3 2.56096 -0.02777 0.00000 -0.05164 -0.05164 2.50932 R4 2.02201 0.01915 0.00000 0.05128 0.05128 2.07329 R5 2.02201 0.01939 0.00000 0.05191 0.05191 2.07392 A1 2.09241 -0.00738 0.00000 -0.04585 -0.04585 2.04657 A2 2.09836 0.00328 0.00000 0.02037 0.02037 2.11873 A3 2.09241 0.00410 0.00000 0.02547 0.02547 2.11789 A4 2.09836 0.00328 0.00000 0.02037 0.02037 2.11873 A5 2.09241 0.00410 0.00000 0.02547 0.02547 2.11789 A6 2.09241 -0.00738 0.00000 -0.04585 -0.04585 2.04657 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 0.027766 0.000450 NO RMS Force 0.013149 0.000300 NO Maximum Displacement 0.047913 0.001800 NO RMS Displacement 0.026338 0.001200 NO Predicted change in Energy=-3.222632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011317 0.000000 -0.007719 2 1 0 0.012641 0.000000 1.089157 3 1 0 0.953059 0.000000 -0.531571 4 6 0 -1.159628 0.000000 -0.674524 5 1 0 -1.183585 0.000000 -1.771401 6 1 0 -2.124004 0.000000 -0.150672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097138 0.000000 3 H 1.097471 1.873806 0.000000 4 C 1.327874 2.117731 2.117518 0.000000 5 H 2.117731 3.100604 2.470309 1.097138 0.000000 6 H 2.117518 2.470309 3.100548 1.097471 1.873806 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 0.663937 0.000000 2 1 0 -0.936521 1.235462 0.000000 3 1 0 0.937285 1.234847 0.000000 4 6 0 0.000000 -0.663937 0.000000 5 1 0 0.936521 -1.235462 0.000000 6 1 0 -0.937285 -1.234847 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.8179731 30.2085555 24.9344693 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 19.4251260683 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (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= 0.701D+00 DiagD=T ESCF= 37.825583 Diff= 0.335D+02 RMSDP= 0.408D+00. It= 2 PL= 0.448D-01 DiagD=T ESCF= 15.013509 Diff=-0.228D+02 RMSDP= 0.123D+00. It= 3 PL= 0.977D-01 DiagD=F ESCF= 3.390182 Diff=-0.116D+02 RMSDP= 0.119D+00. It= 4 PL= 0.632D-02 DiagD=F ESCF= -2.562975 Diff=-0.595D+01 RMSDP= 0.208D-01. It= 5 PL= 0.636D-01 DiagD=F ESCF= 0.983272 Diff= 0.355D+01 RMSDP= 0.233D-01. It= 6 PL= 0.102D-01 DiagD=F ESCF= 0.788763 Diff=-0.195D+00 RMSDP= 0.213D-02. It= 7 PL= 0.253D-02 DiagD=F ESCF= 0.709014 Diff=-0.797D-01 RMSDP= 0.636D-03. It= 8 PL= 0.280D-03 DiagD=F ESCF= 0.722081 Diff= 0.131D-01 RMSDP= 0.145D-03. It= 9 PL= 0.926D-04 DiagD=F ESCF= 0.722068 Diff=-0.126D-04 RMSDP= 0.381D-04. It= 10 PL= 0.117D-04 DiagD=F ESCF= 0.722067 Diff=-0.103D-05 RMSDP= 0.321D-05. It= 11 PL= 0.563D-05 DiagD=F ESCF= 0.722068 Diff= 0.374D-06 RMSDP= 0.169D-05. It= 12 PL= 0.137D-05 DiagD=F ESCF= 0.722068 Diff=-0.199D-08 RMSDP= 0.408D-06. It= 13 PL= 0.789D-07 DiagD=F ESCF= 0.722068 Diff=-0.109D-09 RMSDP= 0.220D-07. Energy= 0.026536022595 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003504388 0.000000000 -0.002320025 2 1 0.003483698 0.000000000 0.000241435 3 1 0.001796296 0.000000000 0.003028752 4 6 0.003504388 0.000000000 0.002320026 5 1 -0.003483698 0.000000000 -0.000241435 6 1 -0.001796296 0.000000000 -0.003028752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504388 RMS 0.002166864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004835966 RMS 0.002306124 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.5933590E-03 0.1194516E-02 0.4967360 Update second derivatives using D2CorL and points 1 2 Trust test= 1.09D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 RFO step: Lambda= 1.74267555D-04. Quartic linear search produced a step of 0.10716. Iteration 1 RMS(Cart)= 0.03099783 RMS(Int)= 0.00041273 Iteration 2 RMS(Cart)= 0.00041434 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07329 0.00032 0.00550 -0.00110 0.00439 2.07768 R2 2.07392 0.00013 0.00556 -0.00200 0.00357 2.07748 R3 2.50932 0.00201 -0.00553 0.00877 0.00324 2.51256 R4 2.07329 0.00032 0.00550 -0.00110 0.00439 2.07768 R5 2.07392 0.00013 0.00556 -0.00200 0.00357 2.07748 A1 2.04657 -0.00484 -0.00491 -0.04948 -0.05439 1.99218 A2 2.11873 0.00237 0.00218 0.02440 0.02659 2.14531 A3 2.11789 0.00246 0.00273 0.02508 0.02781 2.14570 A4 2.11873 0.00237 0.00218 0.02440 0.02659 2.14531 A5 2.11789 0.00246 0.00273 0.02508 0.02781 2.14570 A6 2.04657 -0.00484 -0.00491 -0.04948 -0.05439 1.99218 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 0.004836 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.057822 0.001800 NO RMS Displacement 0.031020 0.001200 NO Predicted change in Energy=-3.975464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010437 0.000000 -0.007528 2 1 0 0.043239 0.000000 1.090623 3 1 0 0.969607 0.000000 -0.505626 4 6 0 -1.160508 0.000000 -0.674716 5 1 0 -1.214183 0.000000 -1.772866 6 1 0 -2.140551 0.000000 -0.176618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099462 0.000000 3 H 1.099358 1.845580 0.000000 4 C 1.329587 2.136685 2.136815 0.000000 5 H 2.136685 3.127408 2.524844 1.099462 0.000000 6 H 2.136815 2.524844 3.127512 1.099358 1.845580 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 0.664794 0.000000 2 1 0 0.922947 1.262275 0.000000 3 1 0 -0.922633 1.262569 0.000000 4 6 0 0.000000 -0.664794 0.000000 5 1 0 -0.922947 -1.262275 0.000000 6 1 0 0.922633 -1.262569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2197594 29.6731338 24.6955745 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 19.3627934324 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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= 0.699D+00 DiagD=T ESCF= 36.880012 Diff= 0.325D+02 RMSDP= 0.408D+00. It= 2 PL= 0.451D-01 DiagD=T ESCF= 14.966056 Diff=-0.219D+02 RMSDP= 0.123D+00. It= 3 PL= 0.960D-01 DiagD=F ESCF= 3.426327 Diff=-0.115D+02 RMSDP= 0.120D+00. It= 4 PL= 0.621D-02 DiagD=F ESCF= -2.648480 Diff=-0.607D+01 RMSDP= 0.211D-01. It= 5 PL= 0.641D-01 DiagD=F ESCF= 0.985295 Diff= 0.363D+01 RMSDP= 0.240D-01. It= 6 PL= 0.992D-02 DiagD=F ESCF= 0.782508 Diff=-0.203D+00 RMSDP= 0.207D-02. It= 7 PL= 0.264D-02 DiagD=F ESCF= 0.701002 Diff=-0.815D-01 RMSDP= 0.653D-03. It= 8 PL= 0.277D-03 DiagD=F ESCF= 0.713894 Diff= 0.129D-01 RMSDP= 0.139D-03. It= 9 PL= 0.926D-04 DiagD=F ESCF= 0.713882 Diff=-0.117D-04 RMSDP= 0.399D-04. It= 10 PL= 0.927D-05 DiagD=F ESCF= 0.713881 Diff=-0.111D-05 RMSDP= 0.302D-05. It= 11 PL= 0.956D-05 DiagD=F ESCF= 0.713881 Diff= 0.454D-06 RMSDP= 0.218D-05. It= 12 PL= 0.219D-05 DiagD=F ESCF= 0.713881 Diff=-0.333D-08 RMSDP= 0.599D-06. It= 13 PL= 0.195D-06 DiagD=F ESCF= 0.713881 Diff=-0.235D-09 RMSDP= 0.523D-07. Energy= 0.026235163354 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003849618 0.000000000 -0.002130926 2 1 -0.000753330 0.000000000 -0.000915460 3 1 -0.001131125 0.000000000 -0.000241654 4 6 0.003849618 0.000000000 0.002130926 5 1 0.000753330 0.000000000 0.000915460 6 1 0.001131125 0.000000000 0.000241654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849618 RMS 0.001567157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006609818 RMS 0.001891376 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1940585E-03 0.6718629E-03 0.2888364 Update second derivatives using D2CorL and points 2 3 Trust test= 7.57D-01 RLast= 9.46D-02 DXMaxT set to 4.21D-01 RFO step: Lambda= 1.07733016D-05. Quartic linear search produced a step of -0.19854. Iteration 1 RMS(Cart)= 0.00627675 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 3 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 2.07768 -0.00095 -0.00087 -0.00151 -0.00238 2.07530 R2 2.07748 -0.00090 -0.00071 -0.00155 -0.00226 2.07522 R3 2.51256 -0.00661 -0.00064 -0.00802 -0.00866 2.50389 R4 2.07768 -0.00095 -0.00087 -0.00151 -0.00238 2.07530 R5 2.07748 -0.00090 -0.00071 -0.00155 -0.00226 2.07522 A1 1.99218 0.00099 0.01080 -0.00436 0.00644 1.99862 A2 2.14531 -0.00048 -0.00528 0.00219 -0.00309 2.14223 A3 2.14570 -0.00052 -0.00552 0.00217 -0.00335 2.14234 A4 2.14531 -0.00048 -0.00528 0.00219 -0.00309 2.14223 A5 2.14570 -0.00052 -0.00552 0.00217 -0.00335 2.14234 A6 1.99218 0.00099 0.01080 -0.00436 0.00644 1.99862 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 0.006610 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.010500 0.001800 NO RMS Displacement 0.006277 0.001200 NO Predicted change in Energy=-4.256355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012448 0.000000 -0.008628 2 1 0 0.037682 0.000000 1.088427 3 1 0 0.964898 0.000000 -0.509380 4 6 0 -1.158496 0.000000 -0.673615 5 1 0 -1.208626 0.000000 -1.770670 6 1 0 -2.135842 0.000000 -0.172863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098200 0.000000 3 H 1.098161 1.847354 0.000000 4 C 1.325003 2.129703 2.129736 0.000000 5 H 2.129703 3.118930 2.512978 1.098200 0.000000 6 H 2.129736 2.512978 3.118947 1.098161 1.847354 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 0.662502 0.000000 2 1 0 0.923728 1.256447 0.000000 3 1 0 -0.923626 1.256532 0.000000 4 6 0 0.000000 -0.662502 0.000000 5 1 0 -0.923728 -1.256447 0.000000 6 1 0 0.923626 -1.256532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9372059 29.9071258 24.8493659 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 19.4088769786 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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= 0.687D+00 DiagD=T ESCF= 2.685505 Diff=-0.165D+01 RMSDP= 0.408D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 0.845577 Diff=-0.184D+01 RMSDP= 0.950D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723191 Diff=-0.122D+00 RMSDP= 0.370D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709256 Diff=-0.139D-01 RMSDP= 0.252D-03. It= 5 PL= 0.574D-03 DiagD=F ESCF= 0.712897 Diff= 0.364D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.241D-03 DiagD=F ESCF= 0.712886 Diff=-0.107D-04 RMSDP= 0.771D-04. It= 7 PL= 0.510D-03 DiagD=F ESCF= 0.712851 Diff=-0.356D-04 RMSDP= 0.128D-03. It= 8 PL= 0.295D-03 DiagD=F ESCF= 0.712888 Diff= 0.368D-04 RMSDP= 0.542D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712885 Diff=-0.289D-05 RMSDP= 0.409D-04. It= 10 PL= 0.229D-05 DiagD=F ESCF= 0.712884 Diff=-0.115D-05 RMSDP= 0.825D-06. It= 11 PL= 0.912D-06 DiagD=F ESCF= 0.712884 Diff= 0.491D-06 RMSDP= 0.314D-06. 4-point extrapolation. It= 12 PL= 0.355D-06 DiagD=F ESCF= 0.712884 Diff=-0.992D-10 RMSDP= 0.192D-06. It= 13 PL= 0.999D-06 DiagD=F ESCF= 0.712884 Diff=-0.250D-09 RMSDP= 0.524D-06. It= 14 PL= 0.604D-06 DiagD=F ESCF= 0.712884 Diff= 0.277D-09 RMSDP= 0.190D-06. It= 15 PL= 0.243D-06 DiagD=F ESCF= 0.712884 Diff=-0.362D-10 RMSDP= 0.123D-06. It= 16 PL= 0.351D-07 DiagD=F ESCF= 0.712884 Diff=-0.106D-10 RMSDP= 0.774D-08. Energy= 0.026198518408 NIter= 17. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001091397 0.000000000 0.000668496 2 1 -0.000023276 0.000000000 0.000111919 3 1 0.000101533 0.000000000 -0.000090484 4 6 -0.001091396 0.000000000 -0.000668497 5 1 0.000023276 0.000000000 -0.000111919 6 1 -0.000101533 0.000000000 0.000090485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091397 RMS 0.000430710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001357940 RMS 0.000369261 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1208734E-04 0.2055203E-04 0.5881337 Update second derivatives using D2CorL and points 3 4 Trust test= 8.61D-01 RLast= 1.49D-02 DXMaxT set to 4.21D-01 RFO step: Lambda= 2.77184118D-07. Quartic linear search produced a step of -0.12318. Iteration 1 RMS(Cart)= 0.00052247 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07530 0.00011 0.00029 -0.00014 0.00015 2.07545 R2 2.07522 0.00013 0.00028 -0.00007 0.00021 2.07543 R3 2.50389 0.00136 0.00107 0.00072 0.00178 2.50568 R4 2.07530 0.00011 0.00029 -0.00014 0.00015 2.07545 R5 2.07522 0.00013 0.00028 -0.00007 0.00021 2.07543 A1 1.99862 0.00004 -0.00079 0.00185 0.00105 1.99967 A2 2.14223 -0.00002 0.00038 -0.00087 -0.00048 2.14174 A3 2.14234 -0.00003 0.00041 -0.00098 -0.00057 2.14177 A4 2.14223 -0.00002 0.00038 -0.00087 -0.00048 2.14174 A5 2.14234 -0.00003 0.00041 -0.00098 -0.00057 2.14177 A6 1.99862 0.00004 -0.00079 0.00185 0.00105 1.99967 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 0.001358 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.323741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012049 0.000000 -0.008375 2 1 0 0.037522 0.000000 1.088786 3 1 0 0.965126 0.000000 -0.509705 4 6 0 -1.158895 0.000000 -0.673868 5 1 0 -1.208466 0.000000 -1.771029 6 1 0 -2.136071 0.000000 -0.172539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325947 2.130343 2.130356 0.000000 5 H 2.130343 3.119459 2.513054 1.098280 0.000000 6 H 2.130356 2.513054 3.119472 1.098273 1.848140 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 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122371 29.8799025 24.8269977 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 19.4021654372 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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= 0.688D+00 DiagD=T ESCF= 2.693563 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.846126 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723205 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709203 Diff=-0.140D-01 RMSDP= 0.253D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 0.712862 Diff= 0.366D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.242D-03 DiagD=F ESCF= 0.712851 Diff=-0.108D-04 RMSDP= 0.773D-04. It= 7 PL= 0.512D-03 DiagD=F ESCF= 0.712816 Diff=-0.359D-04 RMSDP= 0.128D-03. It= 8 PL= 0.297D-03 DiagD=F ESCF= 0.712853 Diff= 0.371D-04 RMSDP= 0.545D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712850 Diff=-0.292D-05 RMSDP= 0.411D-04. It= 10 PL= 0.230D-05 DiagD=F ESCF= 0.712849 Diff=-0.116D-05 RMSDP= 0.827D-06. It= 11 PL= 0.914D-06 DiagD=F ESCF= 0.712849 Diff= 0.497D-06 RMSDP= 0.315D-06. 4-point extrapolation. It= 12 PL= 0.356D-06 DiagD=F ESCF= 0.712849 Diff=-0.996D-10 RMSDP= 0.193D-06. It= 13 PL= 0.102D-05 DiagD=F ESCF= 0.712849 Diff=-0.257D-09 RMSDP= 0.535D-06. It= 14 PL= 0.615D-06 DiagD=F ESCF= 0.712849 Diff= 0.286D-09 RMSDP= 0.195D-06. It= 15 PL= 0.247D-06 DiagD=F ESCF= 0.712849 Diff=-0.377D-10 RMSDP= 0.127D-06. It= 16 PL= 0.354D-07 DiagD=F ESCF= 0.712849 Diff=-0.115D-10 RMSDP= 0.789D-08. Energy= 0.026197232466 NIter= 17. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030402 0.000000000 -0.000009579 2 1 0.000008233 0.000000000 -0.000005806 3 1 0.000001316 0.000000000 0.000006796 4 6 0.000030402 0.000000000 0.000009579 5 1 -0.000008233 0.000000000 0.000005806 6 1 -0.000001316 0.000000000 -0.000006796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030402 RMS 0.000011380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022348 RMS 0.000008059 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7385802E-07 0.7978826E-07 0.9256753 Update second derivatives using D2CorL and points 4 5 Trust test= 9.71D-01 RLast= 2.58D-03 DXMaxT set to 4.21D-01 RFO step: Lambda= 5.89242792D-10. Quartic linear search produced a step of -0.02760. Iteration 1 RMS(Cart)= 0.00005398 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 2.07545 -0.00001 0.00000 0.00000 -0.00001 2.07544 R2 2.07543 0.00000 -0.00001 0.00001 0.00000 2.07544 R3 2.50568 -0.00002 -0.00005 0.00001 -0.00004 2.50564 R4 2.07545 -0.00001 0.00000 0.00000 -0.00001 2.07544 R5 2.07543 0.00000 -0.00001 0.00001 0.00000 2.07544 A1 1.99967 -0.00001 -0.00003 -0.00008 -0.00011 1.99956 A2 2.14174 0.00001 0.00001 0.00005 0.00007 2.14181 A3 2.14177 0.00000 0.00002 0.00003 0.00004 2.14182 A4 2.14174 0.00001 0.00001 0.00005 0.00007 2.14181 A5 2.14177 0.00000 0.00002 0.00003 0.00004 2.14182 A6 1.99967 -0.00001 -0.00003 -0.00008 -0.00011 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 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.278604D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3259 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5727 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7146 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7127 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7146 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5727 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012049 0.000000 -0.008375 2 1 0 0.037522 0.000000 1.088786 3 1 0 0.965126 0.000000 -0.509705 4 6 0 -1.158895 0.000000 -0.673868 5 1 0 -1.208466 0.000000 -1.771029 6 1 0 -2.136071 0.000000 -0.172539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325947 2.130343 2.130356 0.000000 5 H 2.130343 3.119459 2.513054 1.098280 0.000000 6 H 2.130356 2.513054 3.119472 1.098273 1.848140 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 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122371 29.8799025 24.8269977 ********************************************************************** 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 -- -1.21850 -0.80441 -0.58045 -0.52561 -0.43497 Alpha occ. eigenvalues -- -0.38776 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18680 0.20430 Alpha virt. eigenvalues -- 0.21284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217959 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217959 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891018 Mulliken atomic charges: 1 1 C -0.217959 2 H 0.108978 3 H 0.108982 4 C -0.217959 5 H 0.108978 6 H 0.108982 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 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 H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 Variables: B1=1.09828027 B2=1.09827285 B3=1.32594717 B4=1.09828027 B5=1.09827285 A1=114.57267747 A2=122.71461547 A3=122.71270706 A4=122.71461547 D1=180. D2=0. D3=180. 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C2H4|PCUSER|20-Feb-2009|0||# opt freq am1 g eom=connectivity||Title Card Required||0,1|C,-0.0120493327,0.,-0.00837 53362|H,0.0375217051,0.,1.0887856605|H,0.9651261752,0.,-0.5097048479|C ,-1.1588951503,0.,-0.6738680643|H,-1.2084661882,0.,-1.7710290611|H,-2. 1360706583,0.,-0.1725385526||Version=IA32W-G03RevE.01|State=1-AG|HF=0. 0261972|RMSD=0.000e+000|RMSF=1.138e-005|Thermal=0.|Dipole=0.,0.,0.|PG= C02H [SGH(C2H4)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 20 13:18:24 2009. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:/Documents and Settings/af706/My Documents/Module 3/Diels alder/Reactants/Ethene.chk Charge = 0 Multiplicity = 1 C,0,-0.0120493327,0.,-0.0083753362 H,0,0.0375217051,0.,1.0887856605 H,0,0.9651261752,0.,-0.5097048479 C,0,-1.1588951503,0.,-0.6738680643 H,0,-1.2084661882,0.,-1.7710290611 H,0,-2.1360706583,0.,-0.1725385526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3259 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5727 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7127 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7146 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.7127 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.7146 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5727 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012049 0.000000 -0.008375 2 1 0 0.037522 0.000000 1.088786 3 1 0 0.965126 0.000000 -0.509705 4 6 0 -1.158895 0.000000 -0.673868 5 1 0 -1.208466 0.000000 -1.771029 6 1 0 -2.136071 0.000000 -0.172539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325947 2.130343 2.130356 0.000000 5 H 2.130343 3.119459 2.513054 1.098280 0.000000 6 H 2.130356 2.513054 3.119472 1.098273 1.848140 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 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122371 29.8799025 24.8269977 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 19.4021654372 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: C:/Documents and Settings/af706/My Documents/Module 3/Diels alder/Reactants/Ethe ne.chk Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. 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= 0.688D+00 DiagD=T ESCF= 2.692223 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.845994 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723192 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709208 Diff=-0.140D-01 RMSDP= 0.253D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 0.712862 Diff= 0.365D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.242D-03 DiagD=F ESCF= 0.712851 Diff=-0.108D-04 RMSDP= 0.774D-04. It= 7 PL= 0.513D-03 DiagD=F ESCF= 0.712815 Diff=-0.359D-04 RMSDP= 0.129D-03. It= 8 PL= 0.297D-03 DiagD=F ESCF= 0.712853 Diff= 0.372D-04 RMSDP= 0.546D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712850 Diff=-0.292D-05 RMSDP= 0.411D-04. It= 10 PL= 0.229D-05 DiagD=F ESCF= 0.712849 Diff=-0.116D-05 RMSDP= 0.826D-06. It= 11 PL= 0.912D-06 DiagD=F ESCF= 0.712849 Diff= 0.498D-06 RMSDP= 0.315D-06. 4-point extrapolation. It= 12 PL= 0.356D-06 DiagD=F ESCF= 0.712849 Diff=-0.991D-10 RMSDP= 0.193D-06. It= 13 PL= 0.997D-06 DiagD=F ESCF= 0.712849 Diff=-0.250D-09 RMSDP= 0.524D-06. It= 14 PL= 0.603D-06 DiagD=F ESCF= 0.712849 Diff= 0.277D-09 RMSDP= 0.190D-06. It= 15 PL= 0.243D-06 DiagD=F ESCF= 0.712849 Diff=-0.360D-10 RMSDP= 0.124D-06. It= 16 PL= 0.359D-07 DiagD=F ESCF= 0.712849 Diff=-0.105D-10 RMSDP= 0.790D-08. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal FC elements: I= 17 J= 10 Difference= 5.4550757654D-05 Max difference between analytic and numerical forces: I= 2 Difference= 1.0524442338D-04 Energy= 0.026197232466 NIter= 17. 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 -- -1.21850 -0.80441 -0.58045 -0.52561 -0.43497 Alpha occ. eigenvalues -- -0.38776 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18680 0.20430 Alpha virt. eigenvalues -- 0.21284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217959 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217959 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891018 Mulliken atomic charges: 1 1 C -0.217959 2 H 0.108978 3 H 0.108982 4 C -0.217959 5 H 0.108978 6 H 0.108982 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174818 2 H 0.087409 3 H 0.087415 4 C -0.174818 5 H 0.087409 6 H 0.087415 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 H 0.000000 3 H 0.000000 4 C 0.000007 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00001 Full mass-weighted force constant matrix: Low frequencies --- -11.2108 -0.0852 -0.0180 -0.0062 9.6038 22.2802 Low frequencies --- 834.0286 874.3145 1056.2659 Diagonal vibrational polarizability: 0.0546021 0.1193226 2.2990082 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU BG Frequencies -- 834.0286 874.3145 1056.2659 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4301 0.4539 1.0110 IR Inten -- 0.6097 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1067.6814 1166.9547 1387.5074 Red. masses -- 1.1607 1.5766 1.0161 Frc consts -- 0.7796 1.2650 1.1525 IR Inten -- 97.3847 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.02 0.00 2 1 0.00 0.00 0.50 -0.17 0.46 0.00 -0.25 0.43 0.00 3 1 0.00 0.00 0.50 -0.17 -0.46 0.00 0.25 0.43 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.50 0.17 -0.46 0.00 0.25 -0.43 0.00 6 1 0.00 0.00 0.50 0.17 0.46 0.00 -0.25 -0.43 0.00 7 8 9 BU AG AG Frequencies -- 1411.9611 1826.8777 3152.6084 Red. masses -- 1.1090 7.1904 1.0961 Frc consts -- 1.3026 14.1392 6.4187 IR Inten -- 1.8603 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 0.00 2 1 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 0.00 3 1 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 0.00 4 6 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 0.00 5 1 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 0.00 6 1 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 0.00 10 11 12 BU AG BU Frequencies -- 3185.1479 3209.3144 3216.9727 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6348 6.4247 6.4047 IR Inten -- 11.6914 0.0000 36.2297 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 0.00 3 1 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.43 0.26 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 1 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 0.00 6 1 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.43 0.26 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.29285 60.39984 72.69269 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.04587 1.43401 1.19151 Rotational constants (GHZ): 146.81224 29.87990 24.82700 Zero-point vibrational energy 133919.8 (Joules/Mol) 32.00759 (Kcal/Mol) Vibrational temperatures: 1199.98 1257.94 1519.73 1536.15 1678.99 (Kelvin) 1996.31 2031.49 2628.47 4535.89 4582.71 4617.48 4628.50 Zero-point correction= 0.051007 (Hartree/Particle) Thermal correction to Energy= 0.054062 Thermal correction to Enthalpy= 0.055006 Thermal correction to Gibbs Free Energy= 0.029469 Sum of electronic and zero-point Energies= 0.077205 Sum of electronic and thermal Energies= 0.080259 Sum of electronic and thermal Enthalpies= 0.081203 Sum of electronic and thermal Free Energies= 0.055666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.924 8.185 53.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.252 Vibrational 32.147 2.223 0.568 Q Log10(Q) Ln(Q) Total Bot 0.278750D-13 -13.554784 -31.211045 Total V=0 0.807076D+10 9.906915 22.811514 Vib (Bot) 0.363404D-23 -23.439610 -53.971698 Vib (V=0) 0.105218D+01 0.022089 0.050861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.131494D+04 3.118906 7.181546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030407 0.000000000 -0.000009571 2 1 0.000008231 0.000000000 -0.000005807 3 1 0.000001318 0.000000000 0.000006798 4 6 0.000030406 0.000000000 0.000009570 5 1 -0.000008230 0.000000000 0.000005807 6 1 -0.000001317 0.000000000 -0.000006797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030407 RMS 0.000011380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022347 RMS 0.000008059 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36248 R2 0.01549 0.36249 R3 0.02626 0.02626 0.82169 R4 0.00017 0.00050 0.02626 0.36248 R5 0.00050 0.00017 0.02626 0.01549 0.36249 A1 0.00657 0.00657 -0.03388 -0.00071 -0.00071 A2 0.01559 -0.02216 0.01694 0.00187 -0.00116 A3 -0.02216 0.01559 0.01694 -0.00116 0.00187 A4 0.00187 -0.00116 0.01694 0.01559 -0.02216 A5 -0.00116 0.00187 0.01694 -0.02216 0.01559 A6 -0.00071 -0.00071 -0.03388 0.00657 0.00657 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.06823 A2 -0.03411 0.07807 A3 -0.03411 -0.04396 0.07807 A4 -0.00138 0.00548 -0.00410 0.07807 A5 -0.00138 -0.00410 0.00548 -0.04396 0.07807 A6 0.00276 -0.00138 -0.00138 -0.03411 -0.03411 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 A6 0.06823 D1 0.00000 0.11351 D2 0.00000 -0.05675 0.07083 D3 0.00000 -0.05675 0.03037 0.07083 Eigenvalues --- 0.02686 0.04046 0.09763 0.10094 0.10744 Eigenvalues --- 0.12414 0.18785 0.35235 0.35414 0.37354 Eigenvalues --- 0.37788 0.832331000.000001000.00000 Angle between quadratic step and forces= 39.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005386 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 2.07545 -0.00001 0.00000 -0.00001 -0.00001 2.07544 R2 2.07543 0.00000 0.00000 0.00000 0.00000 2.07544 R3 2.50568 -0.00002 0.00000 -0.00004 -0.00004 2.50564 R4 2.07545 -0.00001 0.00000 -0.00001 -0.00001 2.07544 R5 2.07543 0.00000 0.00000 0.00000 0.00000 2.07544 A1 1.99967 -0.00001 0.00000 -0.00011 -0.00011 1.99956 A2 2.14174 0.00001 0.00000 0.00007 0.00007 2.14181 A3 2.14177 0.00000 0.00000 0.00004 0.00004 2.14181 A4 2.14174 0.00001 0.00000 0.00007 0.00007 2.14181 A5 2.14177 0.00000 0.00000 0.00004 0.00004 2.14181 A6 1.99967 -0.00001 0.00000 -0.00011 -0.00011 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 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.308862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3259 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5727 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7146 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7127 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7146 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5727 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C2H4|PCUSER|20-Feb-2009|0||#N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1| C,-0.0120493327,0.,-0.0083753362|H,0.0375217051,0.,1.0887856605|H,0.96 51261752,0.,-0.5097048479|C,-1.1588951503,0.,-0.6738680643|H,-1.208466 1882,0.,-1.7710290611|H,-2.1360706583,0.,-0.1725385526||Version=IA32W- G03RevE.01|State=1-AG|HF=0.0261972|RMSD=0.000e+000|RMSF=1.138e-005|Zer oPoint=0.0510073|Thermal=0.0540617|Dipole=0.,0.,0.|DipoleDeriv=-0.1241 828,0.,-0.0153195,0.,-0.2936115,0.,-0.0153227,0.,-0.1066591,0.0238843, 0.,0.0051713,0.,0.1467929,0.,0.0538381,0.,0.0915508,0.1003244,0.000000 4,0.0101578,0.,0.1467975,0.,-0.0385064,-0.0000007,0.0151244,-0.1241828 ,0.,-0.0153195,0.,-0.2936115,0.,-0.0153227,0.,-0.1066591,0.0238843,0., 0.0051713,0.,0.1467929,0.,0.0538381,0.,0.0915508,0.1003244,-0.0000004, 0.0101578,0.,0.1467975,0.,-0.0385064,0.0000007,0.0151244|PG=C02H [SGH( C2H4)]|NImag=0||0.87906034,0.,0.13256020,0.18595983,0.,0.66648273,-0.0 3953698,0.,-0.00758250,0.05082855,0.,-0.04375994,0.,0.00000001,0.02323 581,-0.01184642,0.00000002,-0.31525310,0.01842909,-0.00000002,0.361451 95,-0.25575615,0.,0.11171596,-0.00216975,0.00000005,0.00756642,0.30086 863,0.,-0.04375796,0.,0.,0.00864819,0.,-0.00000005,0.02323442,0.115980 38,0.00000001,-0.09904430,0.02452815,-0.00000009,-0.02051114,-0.124462 30,0.00000008,0.11142121,-0.53598605,0.,-0.26344062,-0.00649152,0.,-0. 01267533,-0.04129102,0.,-0.01397795,0.87906034,0.,-0.05811748,0.,-0.00 000001,0.00653612,0.00000002,0.00000001,0.00653548,-0.00000002,0.,0.13 256020,-0.26344062,0.,-0.23486664,-0.03386562,0.,-0.02606023,0.0072128 9,0.,0.00874034,0.18595983,0.,0.66648273,-0.00649152,0.00000001,-0.033 86562,-0.00265196,-0.00000002,-0.00113013,0.00002259,0.,-0.00037896,-0 .03953698,0.,-0.00758250,0.05082855,0.,0.00653612,0.,0.00000002,0.0099 5480,-0.00000003,-0.00000005,-0.00461318,0.00000009,0.,-0.04375994,0., -0.00000001,0.02323581,-0.01267533,-0.00000002,-0.02606023,-0.00113013 ,0.00000003,-0.00006287,-0.00034389,0.,0.00043572,-0.01184642,-0.00000 002,-0.31525310,0.01842909,0.00000002,0.36145195,-0.04129102,-0.000000 01,0.00721289,0.00002259,0.00000005,-0.00034389,-0.00167386,-0.0000000 4,-0.00168899,-0.25575615,0.,0.11171596,-0.00216975,-0.00000005,0.0075 6642,0.30086863,0.,0.00653548,0.,0.,-0.00461318,0.,0.00000004,0.009954 82,-0.00000007,0.,-0.04375796,0.,0.,0.00864819,0.,0.00000005,0.0232344 2,-0.01397795,0.00000002,0.00874034,-0.00037896,-0.00000009,0.00043572 ,-0.00168899,0.00000007,-0.00104093,0.11598038,-0.00000001,-0.09904430 ,0.02452815,0.00000009,-0.02051114,-0.12446230,-0.00000008,0.11142121| |0.00003041,0.,0.00000957,-0.00000823,0.,0.00000581,-0.00000132,0.,-0. 00000680,-0.00003041,0.,-0.00000957,0.00000823,0.,-0.00000581,0.000001 32,0.,0.00000680|||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 20 13:18:28 2009.