Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\A1butforMOram209.ch k ----------------------- # am1 geom=connectivity ----------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------- opt A1 butadiene ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.92506 0. H -0.50282 1.90934 0. C 1.33352 0.8608 0. H 1.95788 1.76362 0. H 1.88859 -0.08614 0. C -0.90078 -0.21053 0. H -1.97367 0.0551 0. C -0.53472 -1.49443 0. H 0.5137 -1.81943 0. H -1.27175 -2.30788 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925058 0.000000 2 1 0 -0.502819 1.909342 0.000000 3 6 0 1.333517 0.860798 0.000000 4 1 0 1.957875 1.763622 0.000000 5 1 0 1.888586 -0.086140 0.000000 6 6 0 -0.900783 -0.210528 0.000000 7 1 0 -1.973669 0.055097 0.000000 8 6 0 -0.534720 -1.494430 0.000000 9 1 0 0.513696 -1.819425 0.000000 10 1 0 -1.271750 -2.307881 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105279 0.000000 3 C 1.335064 2.114609 0.000000 4 H 2.129898 2.465005 1.097686 0.000000 5 H 2.142260 3.114605 1.097631 1.851060 0.000000 6 C 1.449471 2.156901 2.477870 3.474075 2.792141 7 H 2.156896 2.366775 3.403915 4.286735 3.864836 8 C 2.477871 3.403921 3.006229 4.102187 2.802801 9 H 2.792144 3.864842 2.802803 3.863144 2.212374 10 H 3.474081 4.286749 4.102187 5.196885 3.863140 6 7 8 9 10 6 C 0.000000 7 H 1.105278 0.000000 8 C 1.335068 2.114618 0.000000 9 H 2.142266 3.114614 1.097633 0.000000 10 H 2.129907 2.465026 1.097686 1.851055 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925058 0.000000 2 1 0 -0.502819 1.909342 0.000000 3 6 0 1.333517 0.860798 0.000000 4 1 0 1.957875 1.763622 0.000000 5 1 0 1.888586 -0.086140 0.000000 6 6 0 -0.900783 -0.210528 0.000000 7 1 0 -1.973669 0.055097 0.000000 8 6 0 -0.534720 -1.494430 0.000000 9 1 0 0.513696 -1.819425 0.000000 10 1 0 -1.271750 -2.307881 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7825172 5.8950822 4.5924165 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0076254195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 15 Cut=1.00D-07 Err=1.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971834342E-01 A.U. after 11 cycles Convg = 0.3531D-08 -V/T = 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32733 -1.12532 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136326 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207980 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887323 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888023 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880348 0.000000 0.000000 0.000000 8 C 0.000000 4.207980 0.000000 0.000000 9 H 0.000000 0.000000 0.888023 0.000000 10 H 0.000000 0.000000 0.000000 0.887323 Mulliken atomic charges: 1 1 C -0.136326 2 H 0.119652 3 C -0.207980 4 H 0.112677 5 H 0.111977 6 C -0.136325 7 H 0.119652 8 C -0.207980 9 H 0.111977 10 H 0.112677 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 3 C 0.016674 6 C -0.016673 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= -0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000762541953D+01 E-N=-1.117217500494D+02 KE=-1.339906265957D+01 1|1|UNPC-CHWS-103|SP|RAM1|ZDO|C4H6|RAM209|20-Mar-2012|0||# am1 geom=co nnectivity||opt A1 butadiene||0,1|C,0,0.,0.92505761,0.|H,0,-0.50281898 ,1.9093416,0.|C,0,1.33351696,0.86079837,0.|H,0,1.95787544,1.76362216,0 .|H,0,1.8885855,-0.08614015,0.|C,0,-0.90078331,-0.21052822,0.|H,0,-1.9 7366906,0.05509689,0.|C,0,-0.53472016,-1.49443019,0.|H,0,0.51369604,-1 .81942538,0.|H,0,-1.27174989,-2.30788051,0.||Version=IA32W-G09RevB.01| State=1-A'|HF=0.0487972|RMSD=3.531e-009|Dipole=0.012768,-0.0101282,0.| PG=CS [SG(C4H6)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:48:50 2012.