Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\OPTIMIZATION OF ETHYLENE ANNY.chk Default route: MaxDisk=10GB --------------------------- # 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=15,26=1/3(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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.66301 H 0. -0.92398 1.25681 H 0. 0.92398 1.25681 C 0. 0. -0.66301 H 0. 0.92398 -1.25681 H 0. -0.92398 -1.25681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.326 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.546 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.727 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.727 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.727 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.727 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.546 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 0.000000 0.663009 2 1 0 0.000000 -0.923984 1.256811 3 1 0 0.000000 0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 0.923984 -1.256811 6 1 0 0.000000 -0.923984 -1.256811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098338 0.000000 3 H 1.098338 1.847968 0.000000 4 C 1.326018 2.130600 2.130600 0.000000 5 H 2.130600 3.119821 2.513622 1.098338 0.000000 6 H 2.130600 2.513622 3.119821 1.098338 1.847968 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663009 2 1 0 0.000000 0.923984 1.256811 3 1 0 0.000000 -0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 -0.923984 -1.256811 6 1 0 0.000000 0.923984 -1.256811 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8395888 29.8728335 24.8228989 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1298525541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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. Fock symm off for IB=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=5.79D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902798534E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 1.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21840 -0.80442 -0.58038 -0.52564 -0.43494 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05283 0.14737 0.16157 0.18681 0.20428 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217962 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891019 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217962 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891019 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891019 Mulliken charges: 1 1 C -0.217962 2 H 0.108981 3 H 0.108981 4 C -0.217962 5 H 0.108981 6 H 0.108981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.712985255408D+01 E-N=-3.921959813703D+01 KE=-7.084634944535D+00 Symmetry AG KE=-3.023599874005D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.549493965947D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489618224946D+00 Symmetry B2U KE=-1.056321700236D+00 Symmetry B3U KE=-6.601457487528D-01 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 0.000000000 0.000000000 -0.000085182 2 1 0.000000000 0.000014576 -0.000046331 3 1 0.000000000 -0.000014576 -0.000046331 4 6 0.000000000 0.000000000 0.000085182 5 1 0.000000000 -0.000014576 0.000046331 6 1 0.000000000 0.000014576 0.000046331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085182 RMS 0.000036475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177845 RMS 0.000053386 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33867 R2 0.00000 0.33867 R3 0.00000 0.00000 0.60456 R4 0.00000 0.00000 0.00000 0.33867 R5 0.00000 0.00000 0.00000 0.00000 0.33867 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 0.03067 D2 0.00000 0.00000 0.03067 D3 0.00000 0.00000 0.00000 0.03067 D4 0.00000 0.00000 0.00000 0.00000 0.03067 ITU= 0 Eigenvalues --- 0.03067 0.03067 0.03067 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33867 0.33867 0.33867 Eigenvalues --- 0.33867 0.60456 RFO step: Lambda=-1.03473161D-07 EMin= 3.06739576D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023611 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.53D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07556 -0.00004 0.00000 -0.00011 -0.00011 2.07545 R2 2.07556 -0.00004 0.00000 -0.00011 -0.00011 2.07545 R3 2.50581 -0.00018 0.00000 -0.00029 -0.00029 2.50552 R4 2.07556 -0.00004 0.00000 -0.00011 -0.00011 2.07545 R5 2.07556 -0.00004 0.00000 -0.00011 -0.00011 2.07545 A1 1.99921 0.00004 0.00000 0.00027 0.00027 1.99947 A2 2.14199 -0.00002 0.00000 -0.00013 -0.00013 2.14186 A3 2.14199 -0.00002 0.00000 -0.00013 -0.00013 2.14186 A4 2.14199 -0.00002 0.00000 -0.00013 -0.00013 2.14186 A5 2.14199 -0.00002 0.00000 -0.00013 -0.00013 2.14186 A6 1.99921 0.00004 0.00000 0.00027 0.00027 1.99947 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 0.000178 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-5.173658D-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) 1.326 -DE/DX = -0.0002 ! ! 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) 114.546 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.727 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.727 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.727 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.727 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.546 -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 0.000000 0.000000 0.663009 2 1 0 0.000000 -0.923984 1.256811 3 1 0 0.000000 0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 0.923984 -1.256811 6 1 0 0.000000 -0.923984 -1.256811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098338 0.000000 3 H 1.098338 1.847968 0.000000 4 C 1.326018 2.130600 2.130600 0.000000 5 H 2.130600 3.119821 2.513622 1.098338 0.000000 6 H 2.130600 2.513622 3.119821 1.098338 1.847968 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663009 2 1 0 0.000000 0.923984 1.256811 3 1 0 0.000000 -0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 -0.923984 -1.256811 6 1 0 0.000000 0.923984 -1.256811 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8395888 29.8728335 24.8228989 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C2H4|DD611|04-Dec-2013|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,0.,0.,0.66300 9|H,0.,-0.923984,1.256811|H,0.,0.923984,1.256811|C,0.,0.,-0.663009|H,0 .,0.923984,-1.256811|H,0.,-0.923984,-1.256811||Version=EM64W-G09RevD.0 1|State=1-AG|HF=0.0261903|RMSD=9.089e-009|RMSF=3.648e-005|Dipole=0.,0. ,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 16:31:41 2013.