Entering Link 1 = C:\G03W\l1.exe PID= 4904. 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 17-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\Downloads\ethylene.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 -1.78481 -1.43038 0. H -1.42814 -0.92598 0.87365 H -2.85481 -1.43037 0. C -1.27149 -2.88231 0. H -1.62817 -3.38671 -0.87365 H -0.20149 -2.88233 0. 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) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9999 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 -1.784810 -1.430380 0.000000 2 1 0 -1.428137 -0.925982 0.873652 3 1 0 -2.854810 -1.430367 0.000000 4 6 0 -1.271494 -2.882312 0.000000 5 1 0 -1.628169 -3.386711 -0.873650 6 1 0 -0.201494 -2.882325 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468845 1.070000 0.000000 6 H 2.148263 2.468847 3.024610 1.070000 1.747303 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.770000 0.000000 2 1 0 0.504404 1.126666 -0.873651 3 1 0 0.504402 1.126667 0.873652 4 6 0 0.000000 -0.770000 0.000000 5 1 0 -0.504402 -1.126667 0.873652 6 1 0 -0.504404 -1.126666 -0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 132.2814869 24.8069278 22.2575810 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 18.7364284867 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 (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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= 0.746D+00 DiagD=T ESCF= 5.903208 Diff= 0.157D+01 RMSDP= 0.408D+00. It= 2 PL= 0.656D-01 DiagD=T ESCF= 3.619740 Diff=-0.228D+01 RMSDP= 0.126D-01. It= 3 PL= 0.204D-01 DiagD=F ESCF= 3.432468 Diff=-0.187D+00 RMSDP= 0.740D-02. It= 4 PL= 0.271D-02 DiagD=F ESCF= 3.390632 Diff=-0.418D-01 RMSDP= 0.171D-02. It= 5 PL= 0.192D-02 DiagD=F ESCF= 3.400053 Diff= 0.942D-02 RMSDP= 0.102D-02. 3-point extrapolation. It= 6 PL= 0.126D-02 DiagD=F ESCF= 3.399187 Diff=-0.866D-03 RMSDP= 0.161D-02. It= 7 PL= 0.566D-02 DiagD=F ESCF= 3.397664 Diff=-0.152D-02 RMSDP= 0.171D-02. It= 8 PL= 0.214D-02 DiagD=F ESCF= 3.400095 Diff= 0.243D-02 RMSDP= 0.104D-02. It= 9 PL= 0.137D-02 DiagD=F ESCF= 3.399209 Diff=-0.885D-03 RMSDP= 0.164D-02. It= 10 PL= 0.105D-03 DiagD=F ESCF= 3.397841 Diff=-0.137D-02 RMSDP= 0.455D-04. It= 11 PL= 0.568D-04 DiagD=F ESCF= 3.398682 Diff= 0.841D-03 RMSDP= 0.262D-04. It= 12 PL= 0.312D-04 DiagD=F ESCF= 3.398682 Diff=-0.525D-06 RMSDP= 0.327D-04. It= 13 PL= 0.117D-05 DiagD=F ESCF= 3.398681 Diff=-0.522D-06 RMSDP= 0.107D-05. It= 14 PL= 0.114D-05 DiagD=F ESCF= 3.398682 Diff= 0.288D-06 RMSDP= 0.600D-06. It= 15 PL= 0.753D-06 DiagD=F ESCF= 3.398682 Diff=-0.291D-09 RMSDP= 0.101D-05. It= 16 PL= 0.111D-06 DiagD=F ESCF= 3.398682 Diff=-0.490D-09 RMSDP= 0.613D-07. Energy= 0.124901693206 NIter= 17. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15935 -0.82923 -0.55895 -0.47802 -0.44994 Alpha occ. eigenvalues -- -0.36443 Alpha virt. eigenvalues -- -0.00777 0.15833 0.16554 0.17081 0.18775 Alpha virt. eigenvalues -- 0.18883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182838 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.908581 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.908581 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.182838 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.908581 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908581 Mulliken atomic charges: 1 1 C -0.182838 2 H 0.091419 3 H 0.091419 4 C -0.182838 5 H 0.091419 6 H 0.091419 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 0.032360152 -0.187761317 0.055556525 2 1 0.020508639 0.029383216 0.002292601 3 1 -0.022559503 0.014156954 -0.024080855 4 6 -0.032359990 0.187761375 -0.055556425 5 1 -0.020508665 -0.029383264 -0.002292730 6 1 0.022559367 -0.014156963 0.024080885 ------------------------------------------------------------------- Cartesian Forces: Max 0.187761375 RMS 0.068285748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.146076329 RMS 0.046899635 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= 3.97833731D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.07205794 RMS(Int)= 0.03593339 Iteration 2 RMS(Cart)= 0.02196634 RMS(Int)= 0.01629374 Iteration 3 RMS(Cart)= 0.00101531 RMS(Int)= 0.01626948 Iteration 4 RMS(Cart)= 0.00002390 RMS(Int)= 0.01626946 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.01626946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02256 0.00000 0.02166 0.02166 2.04367 R2 2.02201 0.02256 0.00000 0.02166 0.02166 2.04367 R3 2.91018 -0.14608 0.00000 -0.23157 -0.23157 2.67861 R4 2.02201 0.02256 0.00000 0.02166 0.02166 2.04367 R5 2.02201 0.02256 0.00000 0.02166 0.02166 2.04367 A1 1.91063 0.00409 0.00000 0.11308 0.08575 1.99639 A2 1.91063 0.03067 0.00000 0.13187 0.11134 2.02197 A3 1.91063 0.03067 0.00000 0.13187 0.11134 2.02197 A4 1.91063 0.03067 0.00000 0.13187 0.11134 2.02197 A5 1.91063 0.03067 0.00000 0.13187 0.11134 2.02197 A6 1.91063 0.00409 0.00000 0.11308 0.08575 1.99639 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.04257 0.00000 0.30000 0.31622 -0.73098 D3 1.04720 -0.04257 0.00000 -0.30000 -0.31622 0.73098 Item Value Threshold Converged? Maximum Force 0.146076 0.000450 NO RMS Force 0.046900 0.000300 NO Maximum Displacement 0.142769 0.001800 NO RMS Displacement 0.086361 0.001200 NO Predicted change in Energy=-6.368722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800875 -1.505930 0.069850 2 1 0 -1.389874 -0.905717 0.870091 3 1 0 -2.874210 -1.430488 -0.038872 4 6 0 -1.255430 -2.806762 -0.069850 5 1 0 -1.666432 -3.406976 -0.870090 6 1 0 -0.182094 -2.882203 0.038870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 H 1.081463 1.817926 0.000000 4 C 1.417459 2.124980 2.124980 0.000000 5 H 2.124980 3.059577 2.460926 1.081463 0.000000 6 H 2.124980 2.460926 3.059577 1.081463 1.817926 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.708730 0.000000 2 1 0 0.347846 1.180272 -0.908963 3 1 0 0.347844 1.180273 0.908963 4 6 0 0.000000 -0.708730 0.000000 5 1 0 -0.347844 -1.180273 0.908963 6 1 0 -0.347846 -1.180272 -0.908963 --------------------------------------------------------------------- Rotational constants (GHZ): 138.0619047 27.8312448 23.8841520 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.1448917461 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) 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= 0.711D+00 DiagD=T ESCF= 3.661236 Diff=-0.675D+00 RMSDP= 0.408D+00. It= 2 PL= 0.467D-01 DiagD=T ESCF= 1.804071 Diff=-0.186D+01 RMSDP= 0.998D-02. It= 3 PL= 0.118D-01 DiagD=F ESCF= 1.678540 Diff=-0.126D+00 RMSDP= 0.439D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= 1.661692 Diff=-0.168D-01 RMSDP= 0.733D-03. It= 5 PL= 0.721D-03 DiagD=F ESCF= 1.665327 Diff= 0.363D-02 RMSDP= 0.380D-03. 3-point extrapolation. It= 6 PL= 0.320D-03 DiagD=F ESCF= 1.665206 Diff=-0.121D-03 RMSDP= 0.363D-03. It= 7 PL= 0.589D-02 DiagD=F ESCF= 1.643159 Diff=-0.220D-01 RMSDP= 0.390D-02. It= 8 PL= 0.327D-02 DiagD=F ESCF= 1.669891 Diff= 0.267D-01 RMSDP= 0.203D-02. It= 9 PL= 0.146D-02 DiagD=F ESCF= 1.666472 Diff=-0.342D-02 RMSDP= 0.199D-02. It= 10 PL= 0.226D-03 DiagD=F ESCF= 1.664199 Diff=-0.227D-02 RMSDP= 0.142D-03. It= 11 PL= 0.121D-03 DiagD=F ESCF= 1.665168 Diff= 0.969D-03 RMSDP= 0.787D-04. 3-point extrapolation. It= 12 PL= 0.679D-04 DiagD=F ESCF= 1.665163 Diff=-0.506D-05 RMSDP= 0.977D-04. It= 13 PL= 0.441D-03 DiagD=F ESCF= 1.665125 Diff=-0.373D-04 RMSDP= 0.224D-03. It= 14 PL= 0.192D-03 DiagD=F ESCF= 1.665178 Diff= 0.527D-04 RMSDP= 0.122D-03. It= 15 PL= 0.109D-03 DiagD=F ESCF= 1.665166 Diff=-0.122D-04 RMSDP= 0.154D-03. It= 16 PL= 0.289D-05 DiagD=F ESCF= 1.665153 Diff=-0.124D-04 RMSDP= 0.461D-05. It= 17 PL= 0.171D-05 DiagD=F ESCF= 1.665160 Diff= 0.700D-05 RMSDP= 0.245D-05. 3-point extrapolation. It= 18 PL= 0.980D-06 DiagD=F ESCF= 1.665160 Diff=-0.512D-08 RMSDP= 0.328D-05. It= 19 PL= 0.552D-05 DiagD=F ESCF= 1.665160 Diff=-0.208D-07 RMSDP= 0.569D-05. It= 20 PL= 0.233D-05 DiagD=F ESCF= 1.665160 Diff= 0.304D-07 RMSDP= 0.309D-05. It= 21 PL= 0.131D-05 DiagD=F ESCF= 1.665160 Diff=-0.822D-08 RMSDP= 0.419D-05. It= 22 PL= 0.200D-06 DiagD=F ESCF= 1.665160 Diff=-0.930D-08 RMSDP= 0.241D-06. It= 23 PL= 0.909D-07 DiagD=F ESCF= 1.665160 Diff= 0.580D-08 RMSDP= 0.127D-06. 3-point extrapolation. It= 24 PL= 0.435D-07 DiagD=F ESCF= 1.665160 Diff=-0.136D-10 RMSDP= 0.131D-06. It= 25 PL= 0.139D-05 DiagD=F ESCF= 1.665160 Diff=-0.475D-08 RMSDP= 0.203D-05. It= 26 PL= 0.683D-06 DiagD=F ESCF= 1.665160 Diff= 0.606D-08 RMSDP= 0.106D-05. It= 27 PL= 0.347D-06 DiagD=F ESCF= 1.665160 Diff=-0.944D-09 RMSDP= 0.110D-05. It= 28 PL= 0.779D-07 DiagD=F ESCF= 1.665160 Diff=-0.684D-09 RMSDP= 0.434D-07. Energy= 0.061194714648 NIter= 29. 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 0.019354889 -0.117941281 0.036484768 2 1 0.010452589 0.019282547 -0.003363235 3 1 -0.009827965 0.012112578 -0.015782307 4 6 -0.019354787 0.117941317 -0.036484706 5 1 -0.010452597 -0.019282563 0.003363133 6 1 0.009827871 -0.012112599 0.015782348 ------------------------------------------------------------------- Cartesian Forces: Max 0.117941317 RMS 0.042947856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085404554 RMS 0.027941942 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 0.2957334E-02 0.1019286E-01 0.2901379 Update second derivatives using D2CorL and points 1 2 Trust test= 1.00D+00 RLast= 5.65D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.789 Quartic linear search produced a step of 0.75026. Iteration 1 RMS(Cart)= 0.05494783 RMS(Int)= 0.02245551 Iteration 2 RMS(Cart)= 0.00707726 RMS(Int)= 0.01980314 Iteration 3 RMS(Cart)= 0.00022424 RMS(Int)= 0.01980115 Iteration 4 RMS(Cart)= 0.00000633 RMS(Int)= 0.01980114 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.01980114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 0.01219 0.01625 0.00000 0.01625 2.05992 R2 2.04367 0.01219 0.01625 0.00000 0.01625 2.05992 R3 2.67861 -0.08540 -0.17374 0.00000 -0.17374 2.50487 R4 2.04367 0.01219 0.01625 0.00000 0.01625 2.05992 R5 2.04367 0.01219 0.01625 0.00000 0.01625 2.05992 A1 1.99639 -0.00389 0.06434 0.00000 0.03274 2.02912 A2 2.02197 0.01531 0.08353 0.00000 0.05533 2.07730 A3 2.02197 0.01531 0.08353 0.00000 0.05533 2.07730 A4 2.02197 0.01531 0.08353 0.00000 0.05533 2.07730 A5 2.02197 0.01531 0.08353 0.00000 0.05533 2.07730 A6 1.99639 -0.00389 0.06434 0.00000 0.03274 2.02912 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.73098 0.03221 0.23725 0.00000 0.24972 -0.48126 D3 0.73098 -0.03221 -0.23724 0.00000 -0.24972 0.48126 Item Value Threshold Converged? Maximum Force 0.085405 0.000450 NO RMS Force 0.027942 0.000300 NO Maximum Displacement 0.112851 0.001800 NO RMS Displacement 0.060591 0.001200 NO Predicted change in Energy=-2.758203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806463 -1.565648 0.113453 2 1 0 -1.362670 -0.906548 0.859692 3 1 0 -2.874397 -1.441003 -0.066043 4 6 0 -1.249842 -2.747044 -0.113454 5 1 0 -1.693635 -3.406145 -0.859691 6 1 0 -0.181908 -2.871688 0.066041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090063 0.000000 3 H 1.090063 1.851471 0.000000 4 C 1.325522 2.084986 2.084987 0.000000 5 H 2.084987 3.051852 2.426079 1.090063 0.000000 6 H 2.084986 2.426079 3.051852 1.090063 1.851471 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.662761 0.000000 2 1 0 0.227162 1.191580 -0.925735 3 1 0 0.227161 1.191580 0.925735 4 6 0 0.000000 -0.662761 0.000000 5 1 0 -0.227161 -1.191580 0.925735 6 1 0 -0.227162 -1.191580 -0.925735 --------------------------------------------------------------------- Rotational constants (GHZ): 140.8140521 30.6774200 25.5312476 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.5703544703 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 3.020695 Diff=-0.132D+01 RMSDP= 0.408D+00. It= 2 PL= 0.488D-01 DiagD=T ESCF= 1.164003 Diff=-0.186D+01 RMSDP= 0.962D-02. It= 3 PL= 0.127D-01 DiagD=F ESCF= 1.041455 Diff=-0.123D+00 RMSDP= 0.396D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 1.026536 Diff=-0.149D-01 RMSDP= 0.485D-03. It= 5 PL= 0.609D-03 DiagD=F ESCF= 1.030132 Diff= 0.360D-02 RMSDP= 0.238D-03. 3-point extrapolation. It= 6 PL= 0.266D-03 DiagD=F ESCF= 1.030082 Diff=-0.502D-04 RMSDP= 0.211D-03. It= 7 PL= 0.166D-02 DiagD=F ESCF= 1.028898 Diff=-0.118D-02 RMSDP= 0.831D-03. It= 8 PL= 0.923D-03 DiagD=F ESCF= 1.030265 Diff= 0.137D-02 RMSDP= 0.412D-03. It= 9 PL= 0.407D-03 DiagD=F ESCF= 1.030116 Diff=-0.149D-03 RMSDP= 0.370D-03. It= 10 PL= 0.836D-05 DiagD=F ESCF= 1.030031 Diff=-0.847D-04 RMSDP= 0.252D-04. It= 11 PL= 0.479D-05 DiagD=F ESCF= 1.030065 Diff= 0.346D-04 RMSDP= 0.131D-04. 3-point extrapolation. It= 12 PL= 0.263D-05 DiagD=F ESCF= 1.030065 Diff=-0.148D-06 RMSDP= 0.147D-04. It= 13 PL= 0.285D-04 DiagD=F ESCF= 1.030062 Diff=-0.372D-05 RMSDP= 0.653D-04. It= 14 PL= 0.131D-04 DiagD=F ESCF= 1.030067 Diff= 0.496D-05 RMSDP= 0.333D-04. It= 15 PL= 0.712D-05 DiagD=F ESCF= 1.030066 Diff=-0.954D-06 RMSDP= 0.371D-04. It= 16 PL= 0.285D-06 DiagD=F ESCF= 1.030065 Diff=-0.761D-06 RMSDP= 0.100D-05. It= 17 PL= 0.138D-06 DiagD=F ESCF= 1.030065 Diff= 0.420D-06 RMSDP= 0.489D-06. 3-point extrapolation. It= 18 PL= 0.650D-07 DiagD=F ESCF= 1.030065 Diff=-0.208D-09 RMSDP= 0.501D-06. It= 19 PL= 0.250D-05 DiagD=F ESCF= 1.030065 Diff=-0.111D-06 RMSDP= 0.984D-05. It= 20 PL= 0.129D-05 DiagD=F ESCF= 1.030065 Diff= 0.140D-06 RMSDP= 0.502D-05. It= 21 PL= 0.628D-06 DiagD=F ESCF= 1.030065 Diff=-0.219D-07 RMSDP= 0.601D-05. It= 22 PL= 0.126D-06 DiagD=F ESCF= 1.030065 Diff=-0.195D-07 RMSDP= 0.356D-06. 4-point extrapolation. It= 23 PL= 0.572D-07 DiagD=F ESCF= 1.030065 Diff= 0.117D-07 RMSDP= 0.178D-06. It= 24 PL= 0.380D-07 DiagD=F ESCF= 1.030065 Diff=-0.234D-09 RMSDP= 0.200D-06. It= 25 PL= 0.148D-07 DiagD=F ESCF= 1.030065 Diff= 0.177D-09 RMSDP= 0.409D-07. Energy= 0.037854943248 NIter= 26. 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 -0.015204822 -0.018107174 0.035283435 2 1 0.003660932 0.014207480 -0.003952414 3 1 -0.004690548 0.011254898 -0.009066513 4 6 0.015204865 0.018107189 -0.035283408 5 1 -0.003660920 -0.014207474 0.003952337 6 1 0.004690493 -0.011254920 0.009066563 ------------------------------------------------------------------- Cartesian Forces: Max 0.035283435 RMS 0.015866559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022349886 RMS 0.011880724 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 0.1011060E-01 0.2312833E-01 0.4371522 Update second derivatives using D2CorL and points 2 3 RFO step: Lambda= 6.09723770D-03. Quartic linear search produced a step of 0.32433. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.05771798 RMS(Int)= 0.11295792 Iteration 2 RMS(Cart)= 0.03531645 RMS(Int)= 0.04061690 Iteration 3 RMS(Cart)= 0.01317713 RMS(Int)= 0.02860024 Iteration 4 RMS(Cart)= 0.00059073 RMS(Int)= 0.02858023 Iteration 5 RMS(Cart)= 0.00001630 RMS(Int)= 0.02858021 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.02858021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05992 0.00738 0.00527 0.00308 0.00836 2.06828 R2 2.05992 0.00738 0.00527 0.00308 0.00836 2.06828 R3 2.50487 0.01718 -0.05635 0.09846 0.04211 2.54698 R4 2.05992 0.00738 0.00527 0.00308 0.00836 2.06828 R5 2.05992 0.00738 0.00527 0.00308 0.00836 2.06828 A1 2.02912 -0.00774 0.01062 0.03285 -0.00019 2.02893 A2 2.07730 0.00928 0.01795 0.07542 0.04971 2.12702 A3 2.07730 0.00928 0.01795 0.07542 0.04971 2.12702 A4 2.07730 0.00928 0.01795 0.07542 0.04971 2.12702 A5 2.07730 0.00928 0.01795 0.07542 0.04971 2.12702 A6 2.02912 -0.00774 0.01062 0.03285 -0.00019 2.02893 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.48126 0.02235 0.08099 0.42426 0.50444 0.02318 D3 0.48126 -0.02235 -0.08099 -0.42426 -0.50443 -0.02317 Item Value Threshold Converged? Maximum Force 0.022350 0.000450 NO RMS Force 0.011881 0.000300 NO Maximum Displacement 0.185291 0.001800 NO RMS Displacement 0.096450 0.001200 NO Predicted change in Energy=-1.841437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852639 -1.604875 0.211505 2 1 0 -1.368567 -0.858344 0.848892 3 1 0 -2.886336 -1.394937 -0.080540 4 6 0 -1.203666 -2.707816 -0.211506 5 1 0 -1.687738 -3.454347 -0.848894 6 1 0 -0.169969 -2.917756 0.080541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094484 0.000000 3 H 1.094484 1.858871 0.000000 4 C 1.347806 2.138266 2.138266 0.000000 5 H 2.138266 3.118265 2.503632 1.094484 0.000000 6 H 2.138266 2.503632 3.118265 1.094484 1.858871 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.673903 0.000000 2 1 0 0.010772 1.251770 0.929435 3 1 0 0.010770 1.251770 -0.929435 4 6 0 0.000000 -0.673903 0.000000 5 1 0 -0.010770 -1.251770 -0.929435 6 1 0 -0.010772 -1.251770 0.929435 --------------------------------------------------------------------- Rotational constants (GHZ): 145.1097717 29.3539719 24.4157894 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.3090081456 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 0.703D+00 DiagD=T ESCF= 37.640171 Diff= 0.333D+02 RMSDP= 0.408D+00. It= 2 PL= 0.445D-01 DiagD=T ESCF= 14.960149 Diff=-0.227D+02 RMSDP= 0.123D+00. It= 3 PL= 0.931D-01 DiagD=F ESCF= 3.341013 Diff=-0.116D+02 RMSDP= 0.119D+00. It= 4 PL= 0.644D-02 DiagD=F ESCF= -2.578306 Diff=-0.592D+01 RMSDP= 0.213D-01. It= 5 PL= 0.610D-01 DiagD=F ESCF= 0.994490 Diff= 0.357D+01 RMSDP= 0.233D-01. It= 6 PL= 0.896D-02 DiagD=F ESCF= 0.786729 Diff=-0.208D+00 RMSDP= 0.201D-02. It= 7 PL= 0.215D-02 DiagD=F ESCF= 0.722965 Diff=-0.638D-01 RMSDP= 0.516D-03. It= 8 PL= 0.255D-03 DiagD=F ESCF= 0.732430 Diff= 0.946D-02 RMSDP= 0.130D-03. It= 9 PL= 0.853D-04 DiagD=F ESCF= 0.732420 Diff=-0.106D-04 RMSDP= 0.420D-04. It= 10 PL= 0.997D-05 DiagD=F ESCF= 0.732419 Diff=-0.122D-05 RMSDP= 0.454D-05. It= 11 PL= 0.666D-05 DiagD=F ESCF= 0.732419 Diff= 0.448D-06 RMSDP= 0.261D-05. It= 12 PL= 0.167D-05 DiagD=F ESCF= 0.732419 Diff=-0.551D-08 RMSDP= 0.151D-05. It= 13 PL= 0.128D-06 DiagD=F ESCF= 0.732419 Diff=-0.168D-08 RMSDP= 0.425D-06. It= 14 PL= 0.148D-06 DiagD=F ESCF= 0.732419 Diff= 0.193D-09 RMSDP= 0.237D-06. 4-point extrapolation. It= 15 PL= 0.147D-07 DiagD=F ESCF= 0.732419 Diff=-0.498D-10 RMSDP= 0.148D-06. It= 16 PL= 0.484D-07 DiagD=F ESCF= 0.732419 Diff=-0.926D-10 RMSDP= 0.310D-07. It= 17 PL= 0.355D-07 DiagD=F ESCF= 0.732419 Diff= 0.704D-10 RMSDP= 0.179D-07. Energy= 0.026916431531 NIter= 18. 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 0.016163130 -0.025427052 -0.011714573 2 1 -0.000544569 0.001353284 0.001255575 3 1 -0.001481567 0.001022066 0.000681712 4 6 -0.016163101 0.025427063 0.011714591 5 1 0.000544535 -0.001353344 -0.001255521 6 1 0.001481572 -0.001022017 -0.000681785 ------------------------------------------------------------------- Cartesian Forces: Max 0.025427063 RMS 0.010813684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028739352 RMS 0.007764016 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 0.1341321E-01 0.3214323E-01 0.4172950 Update second derivatives using D2CorL and points 3 4 Trust test= 5.94D-01 RLast= 7.22D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 3.00492614D-04. Quartic linear search produced a step of -0.08413. Iteration 1 RMS(Cart)= 0.00984626 RMS(Int)= 0.00195999 Iteration 2 RMS(Cart)= 0.00008964 RMS(Int)= 0.00195630 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00195630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06828 0.00141 -0.00070 0.00677 0.00607 2.07434 R2 2.06828 0.00141 -0.00070 0.00677 0.00607 2.07434 R3 2.54698 -0.02874 -0.00354 -0.04216 -0.04571 2.50128 R4 2.06828 0.00141 -0.00070 0.00677 0.00607 2.07434 R5 2.06828 0.00141 -0.00070 0.00677 0.00607 2.07434 A1 2.02893 -0.00165 0.00002 -0.01972 -0.01672 2.01222 A2 2.12702 0.00083 -0.00418 0.00966 0.00847 2.13548 A3 2.12702 0.00083 -0.00418 0.00966 0.00847 2.13548 A4 2.12702 0.00083 -0.00418 0.00966 0.00847 2.13548 A5 2.12702 0.00083 -0.00418 0.00966 0.00847 2.13548 A6 2.02893 -0.00165 0.00002 -0.01972 -0.01672 2.01222 D1 -3.14159 0.00000 0.00000 0.00000 -0.00002 3.14157 D2 0.02318 -0.00095 -0.04244 0.02184 -0.02056 0.00261 D3 -0.02317 0.00095 0.04244 -0.02188 0.02052 -0.00265 Item Value Threshold Converged? Maximum Force 0.028739 0.000450 NO RMS Force 0.007764 0.000300 NO Maximum Displacement 0.014575 0.001800 NO RMS Displacement 0.009883 0.001200 NO Predicted change in Energy=-7.321645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845401 -1.612588 0.204139 2 1 0 -1.369478 -0.861669 0.847997 3 1 0 -2.883728 -1.397010 -0.079300 4 6 0 -1.210904 -2.700104 -0.204139 5 1 0 -1.686833 -3.451031 -0.847983 6 1 0 -0.172571 -2.915673 0.079285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097695 0.000000 3 H 1.097695 1.854568 0.000000 4 C 1.323619 2.124142 2.124142 0.000000 5 H 2.124142 3.111568 2.498487 1.097695 0.000000 6 H 2.124142 2.498487 3.111568 1.097695 1.854568 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.661810 0.000000 2 1 0 0.001212 1.249243 0.927284 3 1 0 0.001230 1.249243 -0.927284 4 6 0 0.000000 -0.661810 0.000000 5 1 0 -0.001230 -1.249243 -0.927284 6 1 0 -0.001212 -1.249243 0.927284 --------------------------------------------------------------------- Rotational constants (GHZ): 145.7961990 30.0765497 24.9330740 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.4304267323 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 2.677042 Diff=-0.166D+01 RMSDP= 0.408D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 0.844939 Diff=-0.183D+01 RMSDP= 0.943D-02. It= 3 PL= 0.134D-01 DiagD=F ESCF= 0.724067 Diff=-0.121D+00 RMSDP= 0.367D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 0.710394 Diff=-0.137D-01 RMSDP= 0.253D-03. It= 5 PL= 0.569D-03 DiagD=F ESCF= 0.713958 Diff= 0.356D-02 RMSDP= 0.106D-03. 3-point extrapolation. It= 6 PL= 0.240D-03 DiagD=F ESCF= 0.713947 Diff=-0.110D-04 RMSDP= 0.793D-04. It= 7 PL= 0.542D-03 DiagD=F ESCF= 0.713906 Diff=-0.407D-04 RMSDP= 0.138D-03. It= 8 PL= 0.313D-03 DiagD=F ESCF= 0.713949 Diff= 0.424D-04 RMSDP= 0.591D-04. It= 9 PL= 0.133D-03 DiagD=F ESCF= 0.713945 Diff=-0.342D-05 RMSDP= 0.452D-04. It= 10 PL= 0.222D-05 DiagD=F ESCF= 0.713944 Diff=-0.140D-05 RMSDP= 0.128D-05. It= 11 PL= 0.899D-06 DiagD=F ESCF= 0.713945 Diff= 0.597D-06 RMSDP= 0.631D-06. It= 12 PL= 0.352D-06 DiagD=F ESCF= 0.713945 Diff=-0.362D-09 RMSDP= 0.528D-06. It= 13 PL= 0.377D-07 DiagD=F ESCF= 0.713945 Diff=-0.183D-09 RMSDP= 0.719D-07. Energy= 0.026237491986 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 -0.001241223 0.002370251 0.000658503 2 1 -0.000739456 0.000837652 0.000289034 3 1 -0.000384666 0.000962721 0.000507248 4 6 0.001241225 -0.002370250 -0.000658503 5 1 0.000739758 -0.000837182 -0.000289801 6 1 0.000384363 -0.000963191 -0.000506482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370251 RMS 0.001067523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005009280 RMS 0.001521949 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 0.1339116E-03 0.3694728E-03 0.3624396 Update second derivatives using D2CorL and points 4 5 Trust test= 9.27D-01 RLast= 6.27D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.11160348D-05. Quartic linear search produced a step of -0.08279. Iteration 1 RMS(Cart)= 0.00533253 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07434 0.00042 -0.00050 0.00144 0.00093 2.07528 R2 2.07434 0.00042 -0.00050 0.00144 0.00093 2.07528 R3 2.50128 0.00501 0.00378 0.00063 0.00442 2.50570 R4 2.07434 0.00042 -0.00050 0.00144 0.00093 2.07528 R5 2.07434 0.00042 -0.00050 0.00144 0.00093 2.07528 A1 2.01222 -0.00148 0.00138 -0.00875 -0.00736 2.00486 A2 2.13548 0.00074 -0.00070 0.00438 0.00368 2.13916 A3 2.13548 0.00074 -0.00070 0.00438 0.00368 2.13916 A4 2.13548 0.00074 -0.00070 0.00438 0.00368 2.13916 A5 2.13548 0.00074 -0.00070 0.00438 0.00368 2.13916 A6 2.01222 -0.00148 0.00138 -0.00875 -0.00736 2.00486 D1 3.14157 0.00000 0.00000 -0.00001 0.00026 -3.14136 D2 0.00261 -0.00011 0.00170 -0.00647 -0.00518 -0.00257 D3 -0.00265 0.00011 -0.00170 0.00697 0.00570 0.00304 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.008287 0.001800 NO RMS Displacement 0.005346 0.001200 NO Predicted change in Energy=-2.842460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845587 -1.611057 0.203559 2 1 0 -1.373296 -0.858295 0.848780 3 1 0 -2.884762 -1.392741 -0.076573 4 6 0 -1.210718 -2.701635 -0.203560 5 1 0 -1.682938 -3.454290 -0.848958 6 1 0 -0.171614 -2.920059 0.076750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098190 0.000000 3 H 1.098190 1.851065 0.000000 4 C 1.325958 2.128791 2.128791 0.000000 5 H 2.128791 3.117272 2.508175 1.098190 0.000000 6 H 2.128791 2.508175 3.117272 1.098190 1.851065 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.662979 0.000000 2 1 0 -0.001189 1.254087 0.925533 3 1 0 -0.001409 1.254087 -0.925532 4 6 0 0.000000 -0.662979 0.000000 5 1 0 0.001409 -1.254087 -0.925532 6 1 0 0.001189 -1.254087 0.925533 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3484713 29.9232931 24.8436275 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.4057864252 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 2.696658 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.846305 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723329 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709337 Diff=-0.140D-01 RMSDP= 0.253D-03. It= 5 PL= 0.575D-03 DiagD=F ESCF= 0.712992 Diff= 0.366D-02 RMSDP= 0.105D-03. 3-point extrapolation. It= 6 PL= 0.241D-03 DiagD=F ESCF= 0.712981 Diff=-0.108D-04 RMSDP= 0.777D-04. It= 7 PL= 0.518D-03 DiagD=F ESCF= 0.712944 Diff=-0.367D-04 RMSDP= 0.130D-03. It= 8 PL= 0.300D-03 DiagD=F ESCF= 0.712982 Diff= 0.380D-04 RMSDP= 0.553D-04. It= 9 PL= 0.127D-03 DiagD=F ESCF= 0.712979 Diff=-0.300D-05 RMSDP= 0.418D-04. It= 10 PL= 0.228D-05 DiagD=F ESCF= 0.712978 Diff=-0.120D-05 RMSDP= 0.894D-06. It= 11 PL= 0.910D-06 DiagD=F ESCF= 0.712979 Diff= 0.514D-06 RMSDP= 0.369D-06. It= 12 PL= 0.355D-06 DiagD=F ESCF= 0.712979 Diff=-0.132D-09 RMSDP= 0.260D-06. It= 13 PL= 0.386D-07 DiagD=F ESCF= 0.712979 Diff=-0.466D-10 RMSDP= 0.278D-07. Energy= 0.026201991889 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 0.000011137 -0.000277046 0.000141806 2 1 -0.000316645 0.000255485 -0.000044246 3 1 0.000025121 0.000380867 0.000152873 4 6 -0.000011101 0.000277060 -0.000141783 5 1 0.000312733 -0.000261423 0.000054018 6 1 -0.000021246 -0.000374943 -0.000162668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380867 RMS 0.000219480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000560029 RMS 0.000295789 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1420690E-04 0.1761965E-04 0.8063100 Update second derivatives using D2CorL and points 5 6 Trust test= 1.25D+00 RLast= 1.57D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.34321478D-06. Quartic linear search produced a step of 0.30453. Iteration 1 RMS(Cart)= 0.00493616 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07528 0.00001 0.00028 -0.00023 0.00006 2.07534 R2 2.07528 0.00001 0.00028 -0.00023 0.00006 2.07534 R3 2.50570 0.00051 0.00135 -0.00146 -0.00010 2.50559 R4 2.07528 0.00001 0.00028 -0.00023 0.00006 2.07534 R5 2.07528 0.00001 0.00028 -0.00023 0.00006 2.07534 A1 2.00486 -0.00056 -0.00224 -0.00320 -0.00545 1.99940 A2 2.13916 0.00028 0.00112 0.00161 0.00272 2.14188 A3 2.13916 0.00028 0.00112 0.00161 0.00269 2.14185 A4 2.13916 0.00028 0.00112 0.00160 0.00269 2.14185 A5 2.13916 0.00028 0.00112 0.00160 0.00272 2.14188 A6 2.00486 -0.00056 -0.00224 -0.00321 -0.00545 1.99940 D1 -3.14136 0.00000 0.00008 0.00011 -0.00720 3.13463 D2 -0.00257 0.00010 -0.00158 -0.00333 0.00689 0.00432 D3 0.00304 -0.00012 0.00173 -0.01123 -0.02129 -0.01825 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.009008 0.001800 NO RMS Displacement 0.005081 0.001200 NO Predicted change in Energy=-1.367863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846467 -1.612442 0.205789 2 1 0 -1.376458 -0.857706 0.850422 3 1 0 -2.883170 -1.387974 -0.078725 4 6 0 -1.209843 -2.700251 -0.205793 5 1 0 -1.681918 -3.458132 -0.845206 6 1 0 -0.171049 -2.921566 0.073517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098220 0.000000 3 H 1.098220 1.847885 0.000000 4 C 1.325903 2.130335 2.130315 0.000000 5 H 2.130315 3.119404 2.513176 1.098220 0.000000 6 H 2.130335 2.513188 3.119404 1.098220 1.847885 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.662951 -0.000002 2 1 0 0.001997 1.256592 0.923943 3 1 0 0.008431 1.256560 -0.923931 4 6 0 0.000000 -0.662951 -0.000002 5 1 0 -0.008431 -1.256560 -0.923931 6 1 0 -0.001997 -1.256592 0.923943 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8498609 29.8800077 24.8284145 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.4028867332 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 2.692370 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.846124 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723388 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709411 Diff=-0.140D-01 RMSDP= 0.255D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 0.713062 Diff= 0.365D-02 RMSDP= 0.106D-03. 3-point extrapolation. It= 6 PL= 0.242D-03 DiagD=F ESCF= 0.713051 Diff=-0.110D-04 RMSDP= 0.789D-04. It= 7 PL= 0.529D-03 DiagD=F ESCF= 0.713012 Diff=-0.389D-04 RMSDP= 0.134D-03. It= 8 PL= 0.306D-03 DiagD=F ESCF= 0.713052 Diff= 0.403D-04 RMSDP= 0.572D-04. It= 9 PL= 0.129D-03 DiagD=F ESCF= 0.713049 Diff=-0.321D-05 RMSDP= 0.435D-04. It= 10 PL= 0.237D-05 DiagD=F ESCF= 0.713048 Diff=-0.129D-05 RMSDP= 0.132D-05. It= 11 PL= 0.948D-06 DiagD=F ESCF= 0.713048 Diff= 0.552D-06 RMSDP= 0.656D-06. It= 12 PL= 0.372D-06 DiagD=F ESCF= 0.713048 Diff=-0.394D-09 RMSDP= 0.562D-06. It= 13 PL= 0.401D-07 DiagD=F ESCF= 0.713048 Diff=-0.210D-09 RMSDP= 0.804D-07. Energy= 0.026204549581 NIter= 14. Dipole moment= 0.000000 0.000000 0.000007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316315 0.000495383 -0.000797497 2 1 0.000000269 -0.000018615 0.000092895 3 1 -0.000184306 -0.000215302 0.000337639 4 6 -0.000312195 -0.000493927 0.000800021 5 1 0.000112753 0.000190006 -0.000381457 6 1 0.000067164 0.000042455 -0.000051601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800021 RMS 0.000362823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000765867 RMS 0.000209970 Search for a local minimum. Step number 7 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2326979E-05 0.1255127E-04 0.1853979 Update second derivatives using D2CorL and points 6 7 Trust test=-1.87D+00 RLast= 2.53D-02 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.58569. Iteration 1 RMS(Cart)= 0.00295701 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07534 0.00004 -0.00003 0.00000 -0.00003 2.07530 R2 2.07534 0.00004 -0.00003 0.00000 -0.00003 2.07530 R3 2.50559 0.00004 0.00006 0.00000 0.00006 2.50565 R4 2.07534 0.00004 -0.00003 0.00000 -0.00003 2.07530 R5 2.07534 0.00004 -0.00003 0.00000 -0.00003 2.07530 A1 1.99940 0.00001 0.00319 0.00000 0.00320 2.00260 A2 2.14188 -0.00001 -0.00159 0.00000 -0.00159 2.14030 A3 2.14185 0.00000 -0.00157 0.00000 -0.00157 2.14028 A4 2.14185 0.00000 -0.00157 0.00000 -0.00157 2.14028 A5 2.14188 -0.00001 -0.00159 0.00000 -0.00159 2.14030 A6 1.99940 0.00001 0.00319 0.00000 0.00320 2.00260 D1 3.13463 0.00000 0.00422 0.00000 0.00422 3.13885 D2 0.00432 -0.00015 -0.00404 0.00000 -0.00404 0.00029 D3 -0.01825 0.00077 0.01247 0.00000 0.01247 -0.00578 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.005024 0.001800 NO RMS Displacement 0.002959 0.001200 NO Predicted change in Energy=-2.563213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845902 -1.611558 0.204370 2 1 0 -1.374518 -0.857910 0.849242 3 1 0 -2.884016 -1.390632 -0.077692 4 6 0 -1.210397 -2.701131 -0.204367 5 1 0 -1.682609 -3.456018 -0.847181 6 1 0 -0.171463 -2.920822 0.075633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098202 0.000000 3 H 1.098202 1.849753 0.000000 4 C 1.325935 2.129435 2.129426 0.000000 5 H 2.129426 3.118162 2.510241 1.098202 0.000000 6 H 2.129435 2.510262 3.118162 1.098202 1.849753 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.662967 -0.000001 2 1 0 -0.000132 1.255131 -0.924874 3 1 0 -0.002672 1.255118 0.924877 4 6 0 0.000000 -0.662967 -0.000001 5 1 0 0.002672 -1.255118 0.924877 6 1 0 0.000132 -1.255131 -0.924874 --------------------------------------------------------------------- Rotational constants (GHZ): 146.5561341 29.9053351 24.8372364 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.4045732722 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 0.698D+00 DiagD=T ESCF= 36.894022 Diff= 0.326D+02 RMSDP= 0.408D+00. It= 2 PL= 0.453D-01 DiagD=T ESCF= 14.827090 Diff=-0.221D+02 RMSDP= 0.123D+00. It= 3 PL= 0.950D-01 DiagD=F ESCF= 3.382035 Diff=-0.114D+02 RMSDP= 0.119D+00. It= 4 PL= 0.623D-02 DiagD=F ESCF= -2.617104 Diff=-0.600D+01 RMSDP= 0.209D-01. It= 5 PL= 0.628D-01 DiagD=F ESCF= 0.978292 Diff= 0.360D+01 RMSDP= 0.236D-01. It= 6 PL= 0.976D-02 DiagD=F ESCF= 0.775570 Diff=-0.203D+00 RMSDP= 0.213D-02. It= 7 PL= 0.239D-02 DiagD=F ESCF= 0.701155 Diff=-0.744D-01 RMSDP= 0.593D-03. It= 8 PL= 0.267D-03 DiagD=F ESCF= 0.712921 Diff= 0.118D-01 RMSDP= 0.142D-03. It= 9 PL= 0.883D-04 DiagD=F ESCF= 0.712909 Diff=-0.120D-04 RMSDP= 0.362D-04. It= 10 PL= 0.112D-04 DiagD=F ESCF= 0.712908 Diff=-0.929D-06 RMSDP= 0.310D-05. It= 11 PL= 0.485D-05 DiagD=F ESCF= 0.712908 Diff= 0.333D-06 RMSDP= 0.168D-05. It= 12 PL= 0.123D-05 DiagD=F ESCF= 0.712908 Diff=-0.192D-08 RMSDP= 0.395D-06. It= 13 PL= 0.547D-07 DiagD=F ESCF= 0.712908 Diff=-0.102D-09 RMSDP= 0.268D-07. Energy= 0.026199412020 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 0.000137995 0.000041946 -0.000249021 2 1 -0.000185660 0.000141202 0.000012125 3 1 -0.000060339 0.000133710 0.000230335 4 6 -0.000137553 -0.000041790 0.000249292 5 1 0.000230985 -0.000073380 -0.000125837 6 1 0.000014573 -0.000201689 -0.000116894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249292 RMS 0.000153457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322052 RMS 0.000183196 Search for a local minimum. Step number 8 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 5 1 -0.1619491E-04 0.5517684E-04 0.2935092 4 1 0.1630987E-05 0.4762449E-05 0.3424682 3 1 0.3427976E-07 0.3836962E-06 0.8934088E-01 2 1 0.2705417E-07 0.6022708E-07 0.4492027 Update second derivatives using D2CorL and points 4 5 7 6 8 RFO step: Lambda= 1.23100801D-06. Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00344200 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07530 0.00002 0.00000 0.00004 0.00004 2.07534 R2 2.07530 0.00002 0.00000 0.00004 0.00004 2.07534 R3 2.50565 0.00031 0.00000 -0.00017 -0.00016 2.50549 R4 2.07530 0.00002 0.00000 0.00004 0.00004 2.07534 R5 2.07530 0.00002 0.00000 0.00004 0.00004 2.07534 A1 2.00260 -0.00032 0.00000 -0.00350 -0.00350 1.99910 A2 2.14030 0.00016 0.00000 0.00176 0.00175 2.14205 A3 2.14028 0.00016 0.00000 0.00176 0.00174 2.14203 A4 2.14028 0.00016 0.00000 0.00175 0.00174 2.14203 A5 2.14030 0.00016 0.00000 0.00175 0.00175 2.14205 A6 2.00260 -0.00032 0.00000 -0.00350 -0.00350 1.99910 D1 3.13885 0.00000 0.00000 0.00186 0.00569 -3.13865 D2 0.00029 0.00000 0.00000 0.00367 -0.00245 -0.00216 D3 -0.00578 0.00025 0.00000 0.00771 0.01382 0.00804 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.006982 0.001800 NO RMS Displacement 0.003537 0.001200 NO Predicted change in Energy=-1.154209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845361 -1.610803 0.203052 2 1 0 -1.375491 -0.855955 0.847663 3 1 0 -2.885016 -1.390670 -0.073997 4 6 0 -1.210937 -2.701886 -0.203048 5 1 0 -1.679944 -3.455391 -0.849856 6 1 0 -0.172155 -2.923366 0.076192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098224 0.000000 3 H 1.098225 1.847713 0.000000 4 C 1.325848 2.130383 2.130372 0.000000 5 H 2.130372 3.119508 2.513410 1.098225 0.000000 6 H 2.130383 2.513438 3.119508 1.098224 1.847713 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.662924 -0.000001 2 1 0 0.001000 1.256719 -0.923853 3 1 0 0.003715 1.256699 0.923858 4 6 0 0.000000 -0.662924 -0.000001 5 1 0 -0.003715 -1.256699 0.923858 6 1 0 -0.001000 -1.256719 -0.923853 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8795199 29.8793737 24.8286081 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.4030212856 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 2.692153 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.845977 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723228 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709251 Diff=-0.140D-01 RMSDP= 0.254D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 0.712903 Diff= 0.365D-02 RMSDP= 0.105D-03. 3-point extrapolation. It= 6 PL= 0.242D-03 DiagD=F ESCF= 0.712892 Diff=-0.109D-04 RMSDP= 0.779D-04. It= 7 PL= 0.518D-03 DiagD=F ESCF= 0.712855 Diff=-0.369D-04 RMSDP= 0.130D-03. It= 8 PL= 0.300D-03 DiagD=F ESCF= 0.712893 Diff= 0.382D-04 RMSDP= 0.554D-04. It= 9 PL= 0.127D-03 DiagD=F ESCF= 0.712890 Diff=-0.301D-05 RMSDP= 0.419D-04. It= 10 PL= 0.231D-05 DiagD=F ESCF= 0.712889 Diff=-0.120D-05 RMSDP= 0.985D-06. It= 11 PL= 0.921D-06 DiagD=F ESCF= 0.712889 Diff= 0.515D-06 RMSDP= 0.435D-06. It= 12 PL= 0.360D-06 DiagD=F ESCF= 0.712889 Diff=-0.179D-09 RMSDP= 0.335D-06. It= 13 PL= 0.380D-07 DiagD=F ESCF= 0.712889 Diff=-0.758D-10 RMSDP= 0.425D-07. Energy= 0.026198712402 NIter= 14. Dipole moment= 0.000000 0.000000 -0.000001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188298 -0.000143883 0.000390954 2 1 0.000060455 0.000033650 -0.000009162 3 1 0.000018945 0.000076375 -0.000184414 4 6 0.000188620 0.000143997 -0.000390757 5 1 -0.000108256 -0.000107951 0.000129723 6 1 0.000028534 -0.000002189 0.000063657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390954 RMS 0.000168020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336943 RMS 0.000100013 Search for a local minimum. Step number 9 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.8978212E-06 0.2883496E-05 0.3113656 Update second derivatives using D2CorL and points 8 9 Trust test= 6.06D-01 RLast= 1.63D-02 DXMaxT set to 2.12D-01 RFO step: Lambda= 1.47034573D-07. Quartic linear search produced a step of -0.44213. Iteration 1 RMS(Cart)= 0.00156946 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07534 0.00004 -0.00002 0.00010 0.00009 2.07543 R2 2.07534 0.00004 -0.00002 0.00010 0.00009 2.07543 R3 2.50549 0.00008 0.00007 0.00007 0.00014 2.50563 R4 2.07534 0.00004 -0.00002 0.00010 0.00009 2.07543 R5 2.07534 0.00004 -0.00002 0.00010 0.00009 2.07543 A1 1.99910 0.00004 0.00155 -0.00110 0.00045 1.99955 A2 2.14205 -0.00002 -0.00077 0.00054 -0.00023 2.14182 A3 2.14203 -0.00002 -0.00077 0.00056 -0.00021 2.14181 A4 2.14203 -0.00002 -0.00077 0.00056 -0.00021 2.14181 A5 2.14205 -0.00002 -0.00077 0.00054 -0.00023 2.14182 A6 1.99910 0.00004 0.00155 -0.00109 0.00045 1.99955 D1 -3.13865 0.00000 -0.00251 -0.00065 -0.00277 -3.14142 D2 -0.00216 0.00008 0.00108 0.00139 0.00184 -0.00032 D3 0.00804 -0.00034 -0.00611 -0.00190 -0.00738 0.00066 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002561 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-1.470593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845702 -1.611263 0.203872 2 1 0 -1.375612 -0.856542 0.848548 3 1 0 -2.884602 -1.390093 -0.075353 4 6 0 -1.210598 -2.701427 -0.203869 5 1 0 -1.680641 -3.456068 -0.848674 6 1 0 -0.171749 -2.922678 0.075481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098269 0.000000 3 H 1.098270 1.848059 0.000000 4 C 1.325921 2.130355 2.130353 0.000000 5 H 2.130353 3.119478 2.513126 1.098270 0.000000 6 H 2.130355 2.513133 3.119478 1.098269 1.848059 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.662961 0.000000 2 1 0 0.000148 1.256567 -0.924028 3 1 0 0.000307 1.256563 0.924031 4 6 0 0.000000 -0.662961 0.000000 5 1 0 -0.000307 -1.256563 0.924031 6 1 0 -0.000148 -1.256567 -0.924028 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8251350 29.8799635 24.8274089 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B 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 19.4023416072 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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) 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= 2.692448 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.846021 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723196 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709207 Diff=-0.140D-01 RMSDP= 0.253D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 0.712862 Diff= 0.366D-02 RMSDP= 0.105D-03. 3-point extrapolation. It= 6 PL= 0.242D-03 DiagD=F ESCF= 0.712852 Diff=-0.108D-04 RMSDP= 0.774D-04. It= 7 PL= 0.513D-03 DiagD=F ESCF= 0.712816 Diff=-0.361D-04 RMSDP= 0.129D-03. It= 8 PL= 0.297D-03 DiagD=F ESCF= 0.712853 Diff= 0.373D-04 RMSDP= 0.547D-04. It= 9 PL= 0.126D-03 DiagD=F ESCF= 0.712850 Diff=-0.294D-05 RMSDP= 0.412D-04. It= 10 PL= 0.230D-05 DiagD=F ESCF= 0.712849 Diff=-0.117D-05 RMSDP= 0.852D-06. It= 11 PL= 0.914D-06 DiagD=F ESCF= 0.712849 Diff= 0.500D-06 RMSDP= 0.335D-06. It= 12 PL= 0.356D-06 DiagD=F ESCF= 0.712849 Diff=-0.111D-09 RMSDP= 0.218D-06. It= 13 PL= 0.389D-07 DiagD=F ESCF= 0.712849 Diff=-0.339D-10 RMSDP= 0.171D-07. Energy= 0.026197241365 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 -0.000016507 -0.000017695 0.000036096 2 1 0.000004293 0.000005768 -0.000003488 3 1 0.000001994 0.000008159 -0.000013743 4 6 0.000015628 0.000017385 -0.000036634 5 1 -0.000006710 -0.000009827 0.000010855 6 1 0.000001303 -0.000003790 0.000006915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036634 RMS 0.000015677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027538 RMS 0.000008525 Search for a local minimum. Step number 10 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4640273E-09 0.6899189E-07 0.6725824E-02 Update second derivatives using D2CorL and points 9 10 Trust test= 1.00D+00 RLast= 8.13D-03 DXMaxT set to 2.12D-01 RFO step: Lambda= 4.40120297D-10. Quartic linear search produced a step of 0.09207. Iteration 1 RMS(Cart)= 0.00010593 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07543 0.00000 0.00001 0.00000 0.00001 2.07543 R2 2.07543 0.00000 0.00001 0.00000 0.00001 2.07544 R3 2.50563 0.00001 0.00001 -0.00001 0.00001 2.50563 R4 2.07543 0.00000 0.00001 0.00000 0.00001 2.07544 R5 2.07543 0.00000 0.00001 0.00000 0.00001 2.07543 A1 1.99955 0.00000 0.00004 -0.00004 0.00001 1.99956 A2 2.14182 0.00000 -0.00002 0.00002 0.00000 2.14181 A3 2.14181 0.00000 -0.00002 0.00002 0.00000 2.14181 A4 2.14181 0.00000 -0.00002 0.00002 0.00000 2.14181 A5 2.14182 0.00000 -0.00002 0.00002 0.00000 2.14181 A6 1.99955 0.00000 0.00004 -0.00004 0.00001 1.99956 D1 -3.14142 0.00000 -0.00025 0.00005 -0.00013 -3.14155 D2 -0.00032 0.00001 0.00017 0.00023 0.00028 -0.00004 D3 0.00066 -0.00003 -0.00068 0.00003 -0.00053 0.00013 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.095626D-08 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) 114.5659 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7172 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7169 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7169 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7172 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5659 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9902 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0184 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845702 -1.611263 0.203872 2 1 0 -1.375612 -0.856542 0.848548 3 1 0 -2.884602 -1.390093 -0.075353 4 6 0 -1.210598 -2.701427 -0.203869 5 1 0 -1.680641 -3.456068 -0.848674 6 1 0 -0.171749 -2.922678 0.075481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098269 0.000000 3 H 1.098270 1.848059 0.000000 4 C 1.325921 2.130355 2.130353 0.000000 5 H 2.130353 3.119478 2.513126 1.098270 0.000000 6 H 2.130355 2.513133 3.119478 1.098269 1.848059 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 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 0.662961 0.000000 2 1 0 0.000148 1.256567 -0.924028 3 1 0 0.000307 1.256563 0.924031 4 6 0 0.000000 -0.662961 0.000000 5 1 0 -0.000307 -1.256563 0.924031 6 1 0 -0.000148 -1.256567 -0.924028 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8251350 29.8799635 24.8274089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21851 -0.80442 -0.58045 -0.52562 -0.43496 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217950 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891025 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891025 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217950 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891025 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891025 Mulliken atomic charges: 1 1 C -0.217950 2 H 0.108975 3 H 0.108975 4 C -0.217950 5 H 0.108975 6 H 0.108975 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|17-Dec-2010|0||# opt am1 geom=c onnectivity||Title Card Required||0,1|C,-1.8457015021,-1.6112629711,0. 2038720779|H,-1.3756119792,-0.8565416455,0.8485479185|H,-2.8846024022, -1.3900932428,-0.075352715|C,-1.2105976156,-2.7014267599,-0.2038688257 |H,-1.6806407824,-3.4560682086,-0.8486736948|H,-0.1717489613,-2.922678 4473,0.0754813891||Version=IA32W-G03RevE.01|State=1-A|HF=0.0261972|RMS D=0.000e+000|RMSF=1.568e-005|Thermal=0.|Dipole=-0.0000003,-0.0000001,- 0.0000002|PG=C02 [X(C2H4)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 12:36:42 2010.