Entering Link 1 = C:\G09W\l1.exe PID= 4424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Opt ethylene am1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Opt ethylene am1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.65755 0. H -0.9117 1.2246 0. H 0.91147 1.22495 0. C 0. -0.65755 0. H 0.9117 -1.2246 0. H -0.91147 -1.22495 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3151 estimate D2E/DX2 ! ! R4 R(4,5) 1.0737 estimate D2E/DX2 ! ! R5 R(4,6) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2169 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8804 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9027 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.8804 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.9027 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.2169 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.657550 0.000000 2 1 0 -0.911700 1.224600 0.000000 3 1 0 0.911468 1.224949 0.000000 4 6 0 0.000000 -0.657550 0.000000 5 1 0 0.911700 -1.224600 0.000000 6 1 0 -0.911468 -1.224949 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073658 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073658 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.657550 0.000000 2 1 0 -0.911700 1.224600 0.000000 3 1 0 0.911468 1.224949 0.000000 4 6 0 0.000000 -0.657550 0.000000 5 1 0 0.911700 -1.224600 0.000000 6 1 0 -0.911468 -1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615554 30.7704360 25.5575893 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3342314327 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 5 1 1 5 NBsUse= 12 1.00D-04 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=2.03D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283178486326E-01 A.U. after 10 cycles Convg = 0.3059D-08 -V/T = 1.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.23602 -0.81124 -0.59037 -0.52684 -0.43972 Alpha occ. eigenvalues -- -0.39172 Alpha virt. eigenvalues -- 0.05300 0.15229 0.16750 0.19146 0.20830 Alpha virt. eigenvalues -- 0.21199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214492 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892778 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.214492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892778 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892730 Mulliken atomic charges: 1 1 C -0.214492 2 H 0.107222 3 H 0.107270 4 C -0.214492 5 H 0.107222 6 H 0.107270 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.733423143272D+01 E-N=-3.948873979510D+01 KE=-7.131261795866D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044709 0.001221449 0.000000000 2 1 -0.014793862 0.012058815 0.000000000 3 1 0.014796736 0.012039136 0.000000000 4 6 0.000044709 -0.001221449 0.000000000 5 1 0.014793862 -0.012058815 0.000000000 6 1 -0.014796736 -0.012039136 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014796736 RMS 0.009004021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025319399 RMS 0.011849223 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36772 R2 0.00000 0.36773 R3 0.00000 0.00000 0.63168 R4 0.00000 0.00000 0.00000 0.36772 R5 0.00000 0.00000 0.00000 0.00000 0.36773 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 0 Eigenvalues --- 0.03212 0.03212 0.03212 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.36772 0.36772 0.36773 Eigenvalues --- 0.36773 0.63168 RFO step: Lambda=-5.04482183D-03 EMin= 3.21181733D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03765829 RMS(Int)= 0.00022196 Iteration 2 RMS(Cart)= 0.00026443 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.75D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 0.01893 0.00000 0.05079 0.05079 2.07971 R2 2.02890 0.01892 0.00000 0.05077 0.05077 2.07966 R3 2.48518 0.02532 0.00000 0.03976 0.03976 2.52494 R4 2.02892 0.01893 0.00000 0.05079 0.05079 2.07971 R5 2.02890 0.01892 0.00000 0.05077 0.05077 2.07966 A1 2.02837 -0.00326 0.00000 -0.01978 -0.01978 2.00859 A2 2.12721 0.00166 0.00000 0.01005 0.01005 2.13726 A3 2.12760 0.00161 0.00000 0.00973 0.00973 2.13734 A4 2.12721 0.00166 0.00000 0.01005 0.01005 2.13726 A5 2.12760 0.00161 0.00000 0.00973 0.00973 2.13734 A6 2.02837 -0.00326 0.00000 -0.01978 -0.01978 2.00859 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 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025319 0.000450 NO RMS Force 0.011849 0.000300 NO Maximum Displacement 0.064230 0.001800 NO RMS Displacement 0.037746 0.001200 NO Predicted change in Energy=-2.555374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000062 0.668071 0.000000 2 1 0 -0.928750 1.258590 0.000000 3 1 0 0.928453 1.258819 0.000000 4 6 0 0.000062 -0.668071 0.000000 5 1 0 0.928750 -1.258590 0.000000 6 1 0 -0.928453 -1.258819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100533 0.000000 3 H 1.100510 1.857203 0.000000 4 C 1.336143 2.138859 2.138882 0.000000 5 H 2.138859 3.128338 2.517408 1.100533 0.000000 6 H 2.138882 2.517408 3.128353 1.100510 1.857203 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.668071 0.000000 2 1 0 0.928633 1.258676 0.000000 3 1 0 -0.928570 1.258732 0.000000 4 6 0 0.000000 -0.668071 0.000000 5 1 0 -0.928633 -1.258676 0.000000 6 1 0 0.928570 -1.258732 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.3828880 29.5567432 24.5630144 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.0782318721 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 5 1 1 5 NBsUse= 12 1.00D-04 NBFU= 5 1 1 5 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=4.23D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.263595523140E-01 A.U. after 14 cycles Convg = 0.8046D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017545 -0.013142796 0.000000000 2 1 0.001973588 -0.000949295 0.000000000 3 1 -0.001960946 -0.000946461 0.000000000 4 6 0.000017545 0.013142796 0.000000000 5 1 -0.001973588 0.000949295 0.000000000 6 1 0.001960946 0.000946461 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013142796 RMS 0.004500255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015038551 RMS 0.004044325 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-03 DEPred=-2.56D-03 R= 7.66D-01 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4294D-01 Trust test= 7.66D-01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37115 R2 0.00339 0.37108 R3 0.04629 0.04620 0.77363 R4 0.00344 0.00339 0.04629 0.37115 R5 0.00339 0.00335 0.04620 0.00339 0.37108 A1 0.00174 0.00175 -0.00340 0.00174 0.00175 A2 -0.00089 -0.00089 0.00172 -0.00089 -0.00089 A3 -0.00085 -0.00085 0.00168 -0.00085 -0.00085 A4 -0.00089 -0.00089 0.00172 -0.00089 -0.00089 A5 -0.00085 -0.00085 0.00168 -0.00085 -0.00085 A6 0.00174 0.00175 -0.00340 0.00174 0.00175 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15938 A2 0.00031 0.15984 A3 0.00030 -0.00015 0.15985 A4 0.00031 -0.00016 -0.00015 0.15984 A5 0.00030 -0.00015 -0.00015 -0.00015 0.15985 A6 -0.00062 0.00031 0.00030 0.00031 0.00030 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15938 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03212 0.03212 0.03212 0.15787 0.16000 Eigenvalues --- 0.16000 0.16000 0.36084 0.36772 0.36772 Eigenvalues --- 0.36773 0.79437 RFO step: Lambda=-1.35337667D-04 EMin= 3.21181733D-02 Quartic linear search produced a step of -0.17572. Iteration 1 RMS(Cart)= 0.00646626 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07971 -0.00217 -0.00892 0.00503 -0.00389 2.07581 R2 2.07966 -0.00216 -0.00892 0.00506 -0.00386 2.07580 R3 2.52494 -0.01504 -0.00699 -0.01174 -0.01872 2.50622 R4 2.07971 -0.00217 -0.00892 0.00503 -0.00389 2.07581 R5 2.07966 -0.00216 -0.00892 0.00506 -0.00386 2.07580 A1 2.00859 -0.00035 0.00348 -0.00549 -0.00201 2.00657 A2 2.13726 0.00018 -0.00177 0.00279 0.00103 2.13829 A3 2.13734 0.00017 -0.00171 0.00269 0.00098 2.13832 A4 2.13726 0.00018 -0.00177 0.00279 0.00103 2.13829 A5 2.13734 0.00017 -0.00171 0.00269 0.00098 2.13832 A6 2.00859 -0.00035 0.00348 -0.00549 -0.00201 2.00657 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 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015039 0.000450 NO RMS Force 0.004044 0.000300 NO Maximum Displacement 0.009687 0.001800 NO RMS Displacement 0.006468 0.001200 NO Predicted change in Energy=-1.561125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000071 0.663117 0.000000 2 1 0 -0.926424 1.253470 0.000000 3 1 0 0.926128 1.253693 0.000000 4 6 0 0.000071 -0.663117 0.000000 5 1 0 0.926424 -1.253470 0.000000 6 1 0 -0.926128 -1.253693 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098474 0.000000 3 H 1.098465 1.852551 0.000000 4 C 1.326234 2.128779 2.128788 0.000000 5 H 2.128779 3.117337 2.507162 1.098474 0.000000 6 H 2.128788 2.507162 3.117344 1.098465 1.852551 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663117 0.000000 2 1 0 0.926288 1.253570 0.000000 3 1 0 -0.926263 1.253593 0.000000 4 6 0 0.000000 -0.663117 0.000000 5 1 0 -0.926288 -1.253570 0.000000 6 1 0 0.926263 -1.253593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1138855 29.9245579 24.8377192 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1312558770 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 5 1 1 5 NBsUse= 12 1.00D-04 NBFU= 5 1 1 5 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=4.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261979911714E-01 A.U. after 8 cycles Convg = 0.3210D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007402 -0.000458856 0.000000000 2 1 0.000459039 0.000334038 0.000000000 3 1 -0.000454288 0.000335132 0.000000000 4 6 0.000007402 0.000458856 0.000000000 5 1 -0.000459039 -0.000334038 0.000000000 6 1 0.000454288 -0.000335132 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459039 RMS 0.000307606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000730141 RMS 0.000347568 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.62D-04 DEPred=-1.56D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.7676D-01 6.1696D-02 Trust test= 1.03D+00 RLast= 2.06D-02 DXMaxT set to 3.43D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36797 R2 0.00025 0.36796 R3 0.02869 0.02882 0.80219 R4 0.00026 0.00025 0.02869 0.36797 R5 0.00025 0.00023 0.02882 0.00025 0.36796 A1 -0.00085 -0.00081 -0.03606 -0.00085 -0.00081 A2 0.00041 0.00040 0.01809 0.00041 0.00040 A3 0.00043 0.00042 0.01796 0.00043 0.00042 A4 0.00041 0.00040 0.01809 0.00041 0.00040 A5 0.00043 0.00042 0.01796 0.00043 0.00042 A6 -0.00085 -0.00081 -0.03606 -0.00085 -0.00081 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15846 A2 0.00079 0.15960 A3 0.00075 -0.00038 0.15963 A4 0.00079 -0.00040 -0.00038 0.15960 A5 0.00075 -0.00038 -0.00037 -0.00038 0.15963 A6 -0.00154 0.00079 0.00075 0.00079 0.00075 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15846 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03212 0.03212 0.03212 0.14937 0.16000 Eigenvalues --- 0.16000 0.16000 0.36133 0.36772 0.36772 Eigenvalues --- 0.36773 0.81557 RFO step: Lambda=-1.08176974D-05 EMin= 3.21181733D-02 Quartic linear search produced a step of 0.01142. Iteration 1 RMS(Cart)= 0.00251833 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.00D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07581 -0.00021 -0.00004 -0.00053 -0.00057 2.07524 R2 2.07580 -0.00020 -0.00004 -0.00051 -0.00056 2.07524 R3 2.50622 0.00021 -0.00021 -0.00008 -0.00030 2.50592 R4 2.07581 -0.00021 -0.00004 -0.00053 -0.00057 2.07524 R5 2.07580 -0.00020 -0.00004 -0.00051 -0.00056 2.07524 A1 2.00657 -0.00073 -0.00002 -0.00475 -0.00478 2.00180 A2 2.13829 0.00037 0.00001 0.00239 0.00240 2.14069 A3 2.13832 0.00036 0.00001 0.00237 0.00238 2.14070 A4 2.13829 0.00037 0.00001 0.00239 0.00240 2.14069 A5 2.13832 0.00036 0.00001 0.00237 0.00238 2.14070 A6 2.00657 -0.00073 -0.00002 -0.00475 -0.00478 2.00180 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 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.003729 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-5.436733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000077 0.663039 0.000000 2 1 0 -0.924759 1.255443 0.000000 3 1 0 0.924463 1.255662 0.000000 4 6 0 0.000077 -0.663039 0.000000 5 1 0 0.924759 -1.255443 0.000000 6 1 0 -0.924463 -1.255662 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098172 0.000000 3 H 1.098170 1.849223 0.000000 4 C 1.326077 2.129764 2.129766 0.000000 5 H 2.129764 3.118536 2.511105 1.098172 0.000000 6 H 2.129766 2.511105 3.118538 1.098170 1.849223 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663039 0.000000 2 1 0 0.924614 1.255550 0.000000 3 1 0 -0.924609 1.255555 0.000000 4 6 0 0.000000 -0.663039 0.000000 5 1 0 -0.924614 -1.255550 0.000000 6 1 0 0.924609 -1.255555 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6403843 29.8936931 24.8315946 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1316484432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 5 1 1 5 NBsUse= 12 1.00D-04 NBFU= 5 1 1 5 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=8.47D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261910098709E-01 A.U. after 7 cycles Convg = 0.4256D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001425 -0.000308910 0.000000000 2 1 0.000040282 0.000167941 0.000000000 3 1 -0.000039458 0.000168057 0.000000000 4 6 0.000001425 0.000308910 0.000000000 5 1 -0.000040282 -0.000167941 0.000000000 6 1 0.000039458 -0.000168057 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308910 RMS 0.000131257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000225453 RMS 0.000105278 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.98D-06 DEPred=-5.44D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 8.36D-03 DXNew= 5.7676D-01 2.5070D-02 Trust test= 1.28D+00 RLast= 8.36D-03 DXMaxT set to 3.43D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37399 R2 0.00622 0.37389 R3 0.02711 0.02721 0.81056 R4 0.00627 0.00622 0.02711 0.37399 R5 0.00622 0.00616 0.02721 0.00622 0.37389 A1 0.00224 0.00234 -0.03387 0.00224 0.00234 A2 -0.00114 -0.00119 0.01698 -0.00114 -0.00119 A3 -0.00110 -0.00115 0.01689 -0.00110 -0.00115 A4 -0.00114 -0.00119 0.01698 -0.00114 -0.00119 A5 -0.00110 -0.00115 0.01689 -0.00110 -0.00115 A6 0.00224 0.00234 -0.03387 0.00224 0.00234 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.14222 A2 0.00893 0.15551 A3 0.00884 -0.00444 0.15560 A4 0.00893 -0.00449 -0.00444 0.15551 A5 0.00884 -0.00444 -0.00440 -0.00444 0.15560 A6 -0.01778 0.00893 0.00884 0.00893 0.00884 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14222 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 1 1 1 0 Eigenvalues --- 0.03212 0.03212 0.03212 0.10127 0.16000 Eigenvalues --- 0.16000 0.16000 0.36772 0.36772 0.36773 Eigenvalues --- 0.38646 0.82207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.99648686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39823 -0.39823 Iteration 1 RMS(Cart)= 0.00113215 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.02D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07524 0.00006 -0.00023 0.00043 0.00020 2.07544 R2 2.07524 0.00006 -0.00022 0.00043 0.00021 2.07545 R3 2.50592 0.00003 -0.00012 -0.00015 -0.00027 2.50565 R4 2.07524 0.00006 -0.00023 0.00043 0.00020 2.07544 R5 2.07524 0.00006 -0.00022 0.00043 0.00021 2.07545 A1 2.00180 -0.00023 -0.00190 -0.00031 -0.00222 1.99958 A2 2.14069 0.00011 0.00096 0.00016 0.00111 2.14180 A3 2.14070 0.00011 0.00095 0.00016 0.00110 2.14180 A4 2.14069 0.00011 0.00096 0.00016 0.00111 2.14180 A5 2.14070 0.00011 0.00095 0.00016 0.00110 2.14180 A6 2.00180 -0.00023 -0.00190 -0.00031 -0.00222 1.99958 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 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.001912 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-7.693914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000079 0.662967 0.000000 2 1 0 -0.924192 1.256455 0.000000 3 1 0 0.923896 1.256672 0.000000 4 6 0 0.000079 -0.662967 0.000000 5 1 0 0.924192 -1.256455 0.000000 6 1 0 -0.923896 -1.256672 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098278 0.000000 3 H 1.098278 1.848089 0.000000 4 C 1.325933 2.130365 2.130364 0.000000 5 H 2.130365 3.119494 2.513127 1.098278 0.000000 6 H 2.130364 2.513127 3.119493 1.098278 1.848089 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662967 0.000000 2 1 0 -0.924043 1.256564 0.000000 3 1 0 0.924045 1.256563 0.000000 4 6 0 0.000000 -0.662967 0.000000 5 1 0 0.924043 -1.256564 0.000000 6 1 0 -0.924045 -1.256563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8204315 29.8796428 24.8270526 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1307170691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 5 1 1 5 NBsUse= 12 1.00D-04 NBFU= 5 1 1 5 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=4.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902353039E-01 A.U. after 14 cycles Convg = 0.5751D-09 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000473 -0.000004772 0.000000000 2 1 -0.000005429 0.000004164 0.000000000 3 1 0.000005147 0.000004121 0.000000000 4 6 -0.000000473 0.000004772 0.000000000 5 1 0.000005429 -0.000004164 0.000000000 6 1 -0.000005147 -0.000004121 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000003548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006819 RMS 0.000003593 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.75D-07 DEPred=-7.69D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.87D-03 DXMaxT set to 3.43D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37330 R2 0.00553 0.37321 R3 0.02334 0.02347 0.80592 R4 0.00558 0.00553 0.02334 0.37330 R5 0.00553 0.00548 0.02347 0.00553 0.37321 A1 0.00334 0.00340 -0.03361 0.00334 0.00340 A2 -0.00168 -0.00171 0.01686 -0.00168 -0.00171 A3 -0.00166 -0.00169 0.01675 -0.00166 -0.00169 A4 -0.00168 -0.00171 0.01686 -0.00168 -0.00171 A5 -0.00166 -0.00169 0.01675 -0.00166 -0.00169 A6 0.00334 0.00340 -0.03361 0.00334 0.00340 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.14221 A2 0.00892 0.15553 A3 0.00887 -0.00445 0.15558 A4 0.00892 -0.00447 -0.00445 0.15553 A5 0.00887 -0.00445 -0.00442 -0.00445 0.15558 A6 -0.01779 0.00892 0.00887 0.00892 0.00887 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14221 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 0 1 1 1 0 Eigenvalues --- 0.03212 0.03212 0.03212 0.10098 0.16000 Eigenvalues --- 0.16000 0.16000 0.36772 0.36772 0.36773 Eigenvalues --- 0.38579 0.81564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03978 -0.05612 0.01634 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07544 0.00001 0.00002 0.00000 0.00002 2.07546 R2 2.07545 0.00001 0.00002 0.00000 0.00002 2.07546 R3 2.50565 0.00000 -0.00001 0.00001 0.00000 2.50565 R4 2.07544 0.00001 0.00002 0.00000 0.00002 2.07546 R5 2.07545 0.00001 0.00002 0.00000 0.00002 2.07546 A1 1.99958 0.00000 -0.00001 0.00000 -0.00001 1.99957 A2 2.14180 0.00000 0.00001 0.00000 0.00000 2.14181 A3 2.14180 0.00000 0.00001 0.00000 0.00001 2.14181 A4 2.14180 0.00000 0.00001 0.00000 0.00000 2.14181 A5 2.14180 0.00000 0.00001 0.00000 0.00001 2.14181 A6 1.99958 0.00000 -0.00001 0.00000 -0.00001 1.99957 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 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.470167D-10 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) 114.5674 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7163 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7162 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7163 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7162 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5674 -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 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000079 0.662967 0.000000 2 1 0 -0.924192 1.256455 0.000000 3 1 0 0.923896 1.256672 0.000000 4 6 0 0.000079 -0.662967 0.000000 5 1 0 0.924192 -1.256455 0.000000 6 1 0 -0.923896 -1.256672 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098278 0.000000 3 H 1.098278 1.848089 0.000000 4 C 1.325933 2.130365 2.130364 0.000000 5 H 2.130365 3.119494 2.513127 1.098278 0.000000 6 H 2.130364 2.513127 3.119493 1.098278 1.848089 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662967 0.000000 2 1 0 -0.924043 1.256564 0.000000 3 1 0 0.924045 1.256563 0.000000 4 6 0 0.000000 -0.662967 0.000000 5 1 0 0.924043 -1.256564 0.000000 6 1 0 -0.924045 -1.256563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8204315 29.8796428 24.8270526 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21849 -0.80441 -0.58045 -0.52562 -0.43497 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16158 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217966 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891017 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891017 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891017 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891017 Mulliken atomic charges: 1 1 C -0.217966 2 H 0.108983 3 H 0.108983 4 C -0.217966 5 H 0.108983 6 H 0.108983 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.713071706914D+01 E-N=-3.922085273310D+01 KE=-7.084795663106D+00 1|1|UNPC-CHWS-266|FOpt|RAM1|ZDO|C2H4|BYL109|10-Nov-2011|0||# opt am1 g eom=connectivity||Opt ethylene am1||0,1|C,-0.0000785889,0.6629666582,0 .|H,-0.9241923735,1.2564547605,0.|H,0.9238961724,1.2566721572,0.|C,0.0 000785889,-0.6629666582,0.|H,0.9241923735,-1.2564547605,0.|H,-0.923896 1724,-1.2566721572,0.||Version=IA32W-G09RevB.01|State=1-AG|HF=0.026190 2|RMSD=5.751e-010|RMSF=3.548e-006|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]| |@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 15:12:09 2011.