Entering Link 1 = C:\G03W\l1.exe PID= 992. 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 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Butadiene\ethylene_AM1_Opt.chk --------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.02211 1.90943 -2.96521 H 0.02375 0.83943 -2.96521 H 0.02378 2.44443 -3.89185 C 0.01791 2.58702 -1.79158 H 0.01626 3.65702 -1.79158 H 0.01624 2.05202 -0.86493 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0002 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 0.022107 1.909426 -2.965208 2 1 0 0.023755 0.839427 -2.965206 3 1 0 0.023776 2.444427 -3.891853 4 6 0 0.017909 2.587022 -1.791576 5 1 0 0.016260 3.657021 -1.791578 6 1 0 0.016241 2.052021 -0.864931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2),X(H4)] Deg. of freedom 4 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 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 0.000000 1.212600 0.926647 3 1 0 0.000000 1.212600 -0.926647 4 6 0 0.000000 -0.677600 0.000000 5 1 0 0.000000 -1.212600 -0.926647 6 1 0 0.000000 -1.212600 0.926647 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967666 29.8211120 24.7630444 Standard basis: VSTO-3G (5D, 7F) There are 4 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 4 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 19.5368247317 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (AG) (BG) (BU) Virtual (AG) (AU) (BU) (BG) (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= 2.940944 Diff=-0.140D+01 RMSDP= 0.408D+00. It= 2 PL= 0.540D-01 DiagD=T ESCF= 0.962061 Diff=-0.198D+01 RMSDP= 0.989D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.828870 Diff=-0.133D+00 RMSDP= 0.371D-02. It= 4 PL= 0.468D-03 DiagD=F ESCF= 0.814523 Diff=-0.143D-01 RMSDP= 0.148D-03. It= 5 PL= 0.195D-03 DiagD=F ESCF= 0.818366 Diff= 0.384D-02 RMSDP= 0.582D-04. It= 6 PL= 0.798D-04 DiagD=F ESCF= 0.818362 Diff=-0.350D-05 RMSDP= 0.450D-04. It= 7 PL= 0.541D-05 DiagD=F ESCF= 0.818361 Diff=-0.140D-05 RMSDP= 0.205D-05. It= 8 PL= 0.178D-05 DiagD=F ESCF= 0.818361 Diff= 0.643D-06 RMSDP= 0.612D-06. 4-point extrapolation. It= 9 PL= 0.613D-06 DiagD=F ESCF= 0.818361 Diff=-0.387D-09 RMSDP= 0.334D-06. It= 10 PL= 0.110D-05 DiagD=F ESCF= 0.818361 Diff=-0.545D-09 RMSDP= 0.759D-06. It= 11 PL= 0.738D-06 DiagD=F ESCF= 0.818361 Diff= 0.570D-09 RMSDP= 0.264D-06. It= 12 PL= 0.251D-06 DiagD=F ESCF= 0.818361 Diff=-0.683D-10 RMSDP= 0.146D-06. It= 13 PL= 0.732D-08 DiagD=F ESCF= 0.818361 Diff=-0.159D-10 RMSDP= 0.244D-08. Energy= 0.030074815613 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AU) (AG) (BG) (BU) Virtual (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21902 -0.81180 -0.59077 -0.51840 -0.44756 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04703 0.15899 0.16666 0.18820 0.20627 Alpha virt. eigenvalues -- 0.20978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220523 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889739 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220523 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889739 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889739 Mulliken atomic charges: 1 1 C -0.220523 2 H 0.110261 3 H 0.110261 4 C -0.220523 5 H 0.110261 6 H 0.110261 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 -0.000175244 0.028284107 0.048989527 2 1 0.000044786 -0.019253869 -0.005633277 3 1 0.000045087 0.004748379 -0.019490976 4 6 0.000175244 -0.028284107 -0.048989526 5 1 -0.000044786 0.019253869 0.005633277 6 1 -0.000045087 -0.004748380 0.019490976 ------------------------------------------------------------------- Cartesian Forces: Max 0.048989527 RMS 0.021094733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027557374 RMS 0.013134621 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= 1.52195767D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02660554 RMS(Int)= 0.00061971 Iteration 2 RMS(Cart)= 0.00071658 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 R2 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 R3 2.56096 -0.02756 0.00000 -0.05126 -0.05126 2.50970 R4 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 R5 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 A1 2.09440 -0.00759 0.00000 -0.04713 -0.04713 2.04726 A2 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A3 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A4 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A5 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A6 2.09440 -0.00759 0.00000 -0.04713 -0.04713 2.04726 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 0.027557 0.000450 NO RMS Force 0.013135 0.000300 NO Maximum Displacement 0.046387 0.001800 NO RMS Displacement 0.026706 0.001200 NO Predicted change in Energy=-3.236101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022065 1.916207 -2.953462 2 1 0 0.023823 0.819230 -2.979318 3 1 0 0.023844 2.442304 -3.916400 4 6 0 0.017951 2.580241 -1.803322 5 1 0 0.016192 3.677218 -1.777466 6 1 0 0.016172 2.054143 -0.840384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097283 0.000000 3 H 1.097283 1.874165 0.000000 4 C 1.328074 2.117584 2.117584 0.000000 5 H 2.117584 3.100419 2.469839 1.097283 0.000000 6 H 2.117584 2.469839 3.100419 1.097283 1.874165 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2),X(H4)] New FWG=D02H [C2"(C1.C1),SG(H4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664037 2 1 0 0.000000 0.937082 1.234920 3 1 0 0.000000 -0.937082 1.234920 4 6 0 0.000000 0.000000 -0.664037 5 1 0 0.000000 -0.937082 -1.234920 6 1 0 0.000000 0.937082 -1.234920 --------------------------------------------------------------------- Rotational constants (GHZ): 142.7632874 30.2069965 24.9317399 Standard basis: VSTO-3G (5D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U 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 19.4243783394 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B3G) (?A) (?A) (B3G) (B3G) (B3U) Virtual (B2G) (?A) (?A) (B3G) (?A) (B3G) 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= 0.739D+00 DiagD=T ESCF= 40.348594 Diff= 0.360D+02 RMSDP= 0.408D+00. It= 2 PL= 0.413D-01 DiagD=T ESCF= 7.796401 Diff=-0.326D+02 RMSDP= 0.821D-01. It= 3 PL= 0.466D-01 DiagD=F ESCF= 1.634461 Diff=-0.616D+01 RMSDP= 0.137D+00. It= 4 PL= 0.438D-01 DiagD=F ESCF= -5.692708 Diff=-0.733D+01 RMSDP= 0.582D-01. It= 5 PL= 0.475D-01 DiagD=F ESCF= 1.360162 Diff= 0.705D+01 RMSDP= 0.261D-01. It= 6 PL= 0.195D-01 DiagD=F ESCF= 0.786561 Diff=-0.574D+00 RMSDP= 0.138D-01. It= 7 PL= 0.147D-02 DiagD=F ESCF= 0.670359 Diff=-0.116D+00 RMSDP= 0.920D-03. It= 8 PL= 0.112D-02 DiagD=F ESCF= 0.722846 Diff= 0.525D-01 RMSDP= 0.770D-03. It= 9 PL= 0.448D-03 DiagD=F ESCF= 0.722364 Diff=-0.482D-03 RMSDP= 0.353D-03. It= 10 PL= 0.463D-04 DiagD=F ESCF= 0.722289 Diff=-0.751D-04 RMSDP= 0.242D-04. It= 11 PL= 0.250D-04 DiagD=F ESCF= 0.722322 Diff= 0.328D-04 RMSDP= 0.196D-04. It= 12 PL= 0.102D-04 DiagD=F ESCF= 0.722321 Diff=-0.313D-06 RMSDP= 0.853D-05. It= 13 PL= 0.132D-05 DiagD=F ESCF= 0.722321 Diff=-0.436D-07 RMSDP= 0.617D-06. It= 14 PL= 0.521D-06 DiagD=F ESCF= 0.722321 Diff= 0.188D-07 RMSDP= 0.477D-06. It= 15 PL= 0.213D-06 DiagD=F ESCF= 0.722321 Diff=-0.187D-09 RMSDP= 0.201D-06. It= 16 PL= 0.344D-07 DiagD=F ESCF= 0.722321 Diff=-0.239D-10 RMSDP= 0.149D-07. Energy= 0.026545340508 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 -0.000013953 0.002252038 0.003900662 2 1 0.000009750 -0.000141688 -0.003545555 3 1 0.000009714 -0.002999698 -0.001895490 4 6 0.000013953 -0.002252038 -0.003900662 5 1 -0.000009750 0.000141688 0.003545555 6 1 -0.000009714 0.002999698 0.001895490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003900662 RMS 0.002247698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004895336 RMS 0.002318552 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 -0.6324056E-03 0.1208847E-02 0.5231479 Update second derivatives using D2CorL and points 1 2 Trust test= 1.09D+00 RLast= 1.41D-01 DXMaxT set to 4.23D-01 RFO step: Lambda= 1.77128498D-04. Quartic linear search produced a step of 0.11444. Iteration 1 RMS(Cart)= 0.03134099 RMS(Int)= 0.00042598 Iteration 2 RMS(Cart)= 0.00042749 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 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 R2 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 R3 2.50970 0.00178 -0.00587 0.00852 0.00266 2.51235 R4 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 R5 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 A1 2.04726 -0.00490 -0.00539 -0.04989 -0.05528 1.99198 A2 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A3 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A4 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A5 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A6 2.04726 -0.00490 -0.00539 -0.04989 -0.05528 1.99198 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 0.004895 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.058620 0.001800 NO RMS Displacement 0.031364 0.001200 NO Predicted change in Energy=-4.074831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022067 1.915856 -2.954071 2 1 0 0.023909 0.817969 -3.010338 3 1 0 0.023929 2.416070 -3.933002 4 6 0 0.017949 2.580592 -1.802713 5 1 0 0.016107 3.678478 -1.746446 6 1 0 0.016087 2.080378 -0.823782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099329 0.000000 3 H 1.099329 1.845328 0.000000 4 C 1.329480 2.136641 2.136641 0.000000 5 H 2.136641 3.127299 2.524830 1.099329 0.000000 6 H 2.136641 2.524830 3.127299 1.099329 1.845328 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664740 2 1 0 0.000000 0.922664 1.262415 3 1 0 0.000000 -0.922664 1.262415 4 6 0 0.000000 0.000000 -0.664740 5 1 0 0.000000 -0.922664 -1.262415 6 1 0 0.000000 0.922664 -1.262415 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2601064 29.6762517 24.6988693 Standard basis: VSTO-3G (5D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U 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 19.3641760930 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) 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= 2.690884 Diff=-0.165D+01 RMSDP= 0.408D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 0.846078 Diff=-0.184D+01 RMSDP= 0.948D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.724097 Diff=-0.122D+00 RMSDP= 0.369D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 0.710244 Diff=-0.139D-01 RMSDP= 0.258D-03. It= 5 PL= 0.586D-03 DiagD=F ESCF= 0.713860 Diff= 0.362D-02 RMSDP= 0.107D-03. 3-point extrapolation. It= 6 PL= 0.247D-03 DiagD=F ESCF= 0.713848 Diff=-0.113D-04 RMSDP= 0.795D-04. It= 7 PL= 0.531D-03 DiagD=F ESCF= 0.713810 Diff=-0.385D-04 RMSDP= 0.133D-03. It= 8 PL= 0.307D-03 DiagD=F ESCF= 0.713850 Diff= 0.399D-04 RMSDP= 0.568D-04. It= 9 PL= 0.130D-03 DiagD=F ESCF= 0.713847 Diff=-0.316D-05 RMSDP= 0.429D-04. It= 10 PL= 0.221D-05 DiagD=F ESCF= 0.713845 Diff=-0.126D-05 RMSDP= 0.792D-06. It= 11 PL= 0.886D-06 DiagD=F ESCF= 0.713846 Diff= 0.541D-06 RMSDP= 0.304D-06. It= 12 PL= 0.346D-06 DiagD=F ESCF= 0.713846 Diff=-0.923D-10 RMSDP= 0.186D-06. It= 13 PL= 0.374D-07 DiagD=F ESCF= 0.713846 Diff=-0.244D-10 RMSDP= 0.839D-08. Energy= 0.026233867664 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 -0.000013288 0.002144697 0.003714725 2 1 -0.000003342 0.000821973 0.000772467 3 1 -0.000003349 0.000257989 0.001098083 4 6 0.000013288 -0.002144697 -0.003714725 5 1 0.000003342 -0.000821973 -0.000772467 6 1 0.000003349 -0.000257989 -0.001098083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003714725 RMS 0.001525480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006449351 RMS 0.001844235 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 0.1928615E-03 0.6654956E-03 0.2898012 Update second derivatives using D2CorL and points 2 3 Trust test= 7.64D-01 RLast= 9.61D-02 DXMaxT set to 4.23D-01 RFO step: Lambda= 1.04409655D-05. Quartic linear search produced a step of -0.19407. Iteration 1 RMS(Cart)= 0.00631134 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000719 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 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 R2 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 R3 2.51235 -0.00645 -0.00052 -0.00801 -0.00852 2.50383 R4 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 R5 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 A1 1.99198 0.00101 0.01073 -0.00407 0.00666 1.99863 A2 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A3 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A4 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A5 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A6 1.99198 0.00101 0.01073 -0.00407 0.00666 1.99863 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 0.006449 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.010701 0.001800 NO RMS Displacement 0.006311 0.001200 NO Predicted change in Energy=-4.136972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022060 1.916983 -2.952118 2 1 0 0.023890 0.820075 -3.004676 3 1 0 0.023910 2.419921 -3.928347 4 6 0 0.017956 2.579465 -1.804666 5 1 0 0.016125 3.676373 -1.752108 6 1 0 0.016105 2.076526 -0.828437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098169 0.000000 3 H 1.098169 1.847344 0.000000 4 C 1.324969 2.129674 2.129674 0.000000 5 H 2.129674 3.118883 2.512916 1.098169 0.000000 6 H 2.129674 2.512916 3.118883 1.098169 1.847344 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662485 2 1 0 0.000000 0.923672 1.256458 3 1 0 0.000000 -0.923672 1.256458 4 6 0 0.000000 0.000000 -0.662485 5 1 0 0.000000 -0.923672 -1.256458 6 1 0 0.000000 0.923672 -1.256458 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9388416 29.9086498 24.8504647 Standard basis: VSTO-3G (5D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U 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 19.4092306512 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) 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= 2.685790 Diff=-0.165D+01 RMSDP= 0.408D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 0.845602 Diff=-0.184D+01 RMSDP= 0.950D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723195 Diff=-0.122D+00 RMSDP= 0.370D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709258 Diff=-0.139D-01 RMSDP= 0.252D-03. It= 5 PL= 0.574D-03 DiagD=F ESCF= 0.712900 Diff= 0.364D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.241D-03 DiagD=F ESCF= 0.712889 Diff=-0.107D-04 RMSDP= 0.771D-04. It= 7 PL= 0.510D-03 DiagD=F ESCF= 0.712853 Diff=-0.356D-04 RMSDP= 0.128D-03. It= 8 PL= 0.295D-03 DiagD=F ESCF= 0.712890 Diff= 0.367D-04 RMSDP= 0.542D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712887 Diff=-0.289D-05 RMSDP= 0.409D-04. It= 10 PL= 0.229D-05 DiagD=F ESCF= 0.712886 Diff=-0.115D-05 RMSDP= 0.825D-06. It= 11 PL= 0.912D-06 DiagD=F ESCF= 0.712887 Diff= 0.491D-06 RMSDP= 0.314D-06. 4-point extrapolation. It= 12 PL= 0.356D-06 DiagD=F ESCF= 0.712887 Diff=-0.990D-10 RMSDP= 0.192D-06. It= 13 PL= 0.995D-06 DiagD=F ESCF= 0.712887 Diff=-0.249D-09 RMSDP= 0.522D-06. It= 14 PL= 0.602D-06 DiagD=F ESCF= 0.712887 Diff= 0.274D-09 RMSDP= 0.190D-06. It= 15 PL= 0.242D-06 DiagD=F ESCF= 0.712887 Diff=-0.355D-10 RMSDP= 0.123D-06. It= 16 PL= 0.329D-07 DiagD=F ESCF= 0.712887 Diff=-0.101D-10 RMSDP= 0.749D-08. Energy= 0.026198616303 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 0.000004095 -0.000660897 -0.001144708 2 1 0.000000144 -0.000132420 0.000022339 3 1 0.000000147 0.000085557 -0.000103510 4 6 -0.000004095 0.000660897 0.001144708 5 1 -0.000000144 0.000132421 -0.000022339 6 1 -0.000000147 -0.000085557 0.000103510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144708 RMS 0.000445125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001415529 RMS 0.000385198 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 0.1247522E-04 0.2160930E-04 0.5773078 Update second derivatives using D2CorL and points 3 4 Trust test= 8.52D-01 RLast= 1.50D-02 DXMaxT set to 4.23D-01 RFO step: Lambda= 2.95569491D-07. Quartic linear search produced a step of -0.12978. Iteration 1 RMS(Cart)= 0.00053954 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 R2 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 R3 2.50383 0.00142 0.00111 0.00075 0.00185 2.50568 R4 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 R5 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 A1 1.99863 0.00004 -0.00086 0.00191 0.00104 1.99968 A2 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A3 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A4 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A5 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A6 1.99863 0.00004 -0.00086 0.00191 0.00104 1.99968 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 0.001416 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-1.426840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022062 1.916738 -2.952542 2 1 0 0.023890 0.819694 -3.004533 3 1 0 0.023910 2.420235 -3.928605 4 6 0 0.017954 2.579710 -1.804242 5 1 0 0.016125 3.676753 -1.752251 6 1 0 0.016105 2.076212 -0.828179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098276 0.000000 3 H 1.098276 1.848145 0.000000 4 C 1.325950 2.130349 2.130349 0.000000 5 H 2.130349 3.119464 2.513049 1.098276 0.000000 6 H 2.130349 2.513049 3.119464 1.098276 1.848145 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8114286 29.8798771 24.8269569 Standard basis: VSTO-3G (5D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U 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 19.4021533403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) 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= 2.693628 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.846131 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=-0.101D-09 RMSDP= 0.193D-06. It= 13 PL= 0.965D-06 DiagD=F ESCF= 0.712849 Diff=-0.238D-09 RMSDP= 0.508D-06. It= 14 PL= 0.583D-06 DiagD=F ESCF= 0.712849 Diff= 0.262D-09 RMSDP= 0.185D-06. It= 15 PL= 0.235D-06 DiagD=F ESCF= 0.712849 Diff=-0.327D-10 RMSDP= 0.120D-06. It= 16 PL= 0.342D-07 DiagD=F ESCF= 0.712849 Diff=-0.109D-10 RMSDP= 0.745D-08. Energy= 0.026197232790 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 -0.000000109 0.000017616 0.000030512 2 1 0.000000015 0.000004169 -0.000007942 3 1 0.000000015 -0.000008962 -0.000000360 4 6 0.000000109 -0.000017616 -0.000030512 5 1 -0.000000015 -0.000004169 0.000007941 6 1 -0.000000015 0.000008963 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030512 RMS 0.000012482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025646 RMS 0.000008843 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 0.8469917E-07 0.8866667E-07 0.9552537 Update second derivatives using D2CorL and points 4 5 Trust test= 9.70D-01 RLast= 2.62D-03 DXMaxT set to 4.23D-01 RFO step: Lambda= 6.58409704D-10. Quartic linear search produced a step of -0.02926. Iteration 1 RMS(Cart)= 0.00005804 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 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 R2 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 R3 2.50568 -0.00003 -0.00005 0.00001 -0.00005 2.50564 R4 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 R5 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 A1 1.99968 -0.00001 -0.00003 -0.00009 -0.00012 1.99956 A2 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A3 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A4 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A5 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A6 1.99968 -0.00001 -0.00003 -0.00009 -0.00012 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 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.644142D-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) 114.5732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7134 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7134 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7134 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5732 -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 0.022062 1.916738 -2.952542 2 1 0 0.023890 0.819694 -3.004533 3 1 0 0.023910 2.420235 -3.928605 4 6 0 0.017954 2.579710 -1.804242 5 1 0 0.016125 3.676753 -1.752251 6 1 0 0.016105 2.076212 -0.828179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098276 0.000000 3 H 1.098276 1.848145 0.000000 4 C 1.325950 2.130349 2.130349 0.000000 5 H 2.130349 3.119464 2.513049 1.098276 0.000000 6 H 2.130349 2.513049 3.119464 1.098276 1.848145 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8114286 29.8798771 24.8269569 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21850 -0.80441 -0.58045 -0.52560 -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 4.217960 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891020 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891020 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891020 Mulliken atomic charges: 1 1 C -0.217960 2 H 0.108980 3 H 0.108980 4 C -0.217960 5 H 0.108980 6 H 0.108980 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 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C2H4|PCUSER|21-Mar-2011|0||# opt am1 geom=c onnectivity||Title Card Required||0,1|C,0.022061652,1.916738113,-2.952 542431|H,0.0238903775,0.8196944764,-3.0045326872|H,0.0239104466,2.4202 353483,-3.9286050251|C,0.0179539842,2.5797097257,-1.804241549|H,0.0161 252587,3.6767533623,-1.7522512928|H,0.0161051897,2.0762124904,-0.82817 89549||Version=IA32W-G03RevE.01|State=1-AG|HF=0.0261972|RMSD=0.000e+00 0|RMSF=1.248e-005|Thermal=0.|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4 )]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 10:21:14 2011.