Entering Link 1 = C:\G03W\l1.exe PID= 3980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2010 ****************************************** %chk=DA_cisButadiene_am1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------- # am1 geom=connectivity ----------------------- 1/30=1,38=1,57=2/1; 2/17=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=5,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.3552 B8 1.07 B9 1.07 A1 119.88653 A2 119.88653 A3 120.22695 A4 119.88653 A5 119.88653 A6 120.22695 A7 120.22695 A8 119.88653 D1 180. D2 0. D3 180. D4 -180. D5 0. D6 0. D7 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.927705 0.000000 -0.533164 4 6 0 -1.170944 0.000000 -0.682243 5 1 0 -1.170944 0.000000 -1.752243 6 6 0 -2.506146 0.000000 0.085114 7 1 0 -3.430667 0.000000 -0.453552 8 6 0 -2.514198 0.000000 1.440290 9 1 0 -1.592894 0.000000 1.984439 10 1 0 -3.445054 0.000000 1.967932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS 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 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247706 4.6392012 Standard basis: VSTO-3G (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. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.9369936143 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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'. RHF-AM1 calculation of energy. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 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= 0.689D+00 DiagD=T ESCF= 5.585488 Diff= 0.125D+01 RMSDP= 0.302D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 2.007849 Diff=-0.358D+01 RMSDP= 0.784D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.747099 Diff=-0.261D+00 RMSDP= 0.333D-02. It= 4 PL= 0.761D-03 DiagD=F ESCF= 1.713546 Diff=-0.336D-01 RMSDP= 0.332D-03. It= 5 PL= 0.358D-03 DiagD=F ESCF= 1.722419 Diff= 0.887D-02 RMSDP= 0.155D-03. 3-point extrapolation. It= 6 PL= 0.168D-03 DiagD=F ESCF= 1.722363 Diff=-0.559D-04 RMSDP= 0.133D-03. It= 7 PL= 0.854D-03 DiagD=F ESCF= 1.721594 Diff=-0.769D-03 RMSDP= 0.415D-03. It= 8 PL= 0.452D-03 DiagD=F ESCF= 1.722465 Diff= 0.871D-03 RMSDP= 0.200D-03. It= 9 PL= 0.209D-03 DiagD=F ESCF= 1.722374 Diff=-0.908D-04 RMSDP= 0.175D-03. It= 10 PL= 0.118D-04 DiagD=F ESCF= 1.722326 Diff=-0.480D-04 RMSDP= 0.748D-05. It= 11 PL= 0.503D-05 DiagD=F ESCF= 1.722347 Diff= 0.206D-04 RMSDP= 0.360D-05. 3-point extrapolation. It= 12 PL= 0.258D-05 DiagD=F ESCF= 1.722347 Diff=-0.281D-07 RMSDP= 0.337D-05. It= 13 PL= 0.364D-04 DiagD=F ESCF= 1.722345 Diff=-0.217D-05 RMSDP= 0.255D-04. It= 14 PL= 0.183D-04 DiagD=F ESCF= 1.722347 Diff= 0.260D-05 RMSDP= 0.125D-04. It= 15 PL= 0.892D-05 DiagD=F ESCF= 1.722347 Diff=-0.336D-06 RMSDP= 0.119D-04. It= 16 PL= 0.742D-06 DiagD=F ESCF= 1.722347 Diff=-0.205D-06 RMSDP= 0.182D-06. It= 17 PL= 0.297D-06 DiagD=F ESCF= 1.722347 Diff= 0.978D-07 RMSDP= 0.786D-07. Energy= 0.063296317624 NIter= 18. Dipole moment= -0.001675 0.000477 0.000000 ********************************************************************** 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 -- -1.31356 -1.12253 -0.87865 -0.71359 -0.62562 Alpha occ. eigenvalues -- -0.54542 -0.51580 -0.45731 -0.44312 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07540 0.13926 0.15428 0.16391 Alpha virt. eigenvalues -- 0.17277 0.18751 0.19450 0.20388 0.20887 Alpha virt. eigenvalues -- 0.21772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217739 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884659 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885981 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138652 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139108 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.872968 0.000000 0.000000 0.000000 8 C 0.000000 4.217968 0.000000 0.000000 9 H 0.000000 0.000000 0.884910 0.000000 10 H 0.000000 0.000000 0.000000 0.885802 Mulliken atomic charges: 1 1 C -0.217739 2 H 0.115341 3 H 0.114019 4 C -0.138652 5 H 0.127787 6 C -0.139108 7 H 0.127032 8 C -0.217968 9 H 0.115090 10 H 0.114198 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011621 2 H 0.000000 3 H 0.000000 4 C -0.010865 5 H 0.000000 6 C -0.012075 7 H 0.000000 8 C 0.011320 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|SP|RAM1|ZDO|C4H6|PCUSER|16-Feb-2010|0||# am1 geom=connect ivity||Title Card Required||0,1|C|H,1,1.07|H,1,1.07,2,119.88652694|C,1 ,1.3552,3,119.88652694,2,180.,0|H,4,1.07,1,120.22694612,3,0.,0|C,4,1.5 4,1,119.88652694,3,180.,0|H,6,1.07,4,119.88652694,1,-180.,0|C,6,1.3552 ,4,120.22694612,1,0.,0|H,8,1.07,6,120.22694612,4,0.,0|H,8,1.07,6,119.8 8652694,4,180.,0||Version=IA32W-G03RevE.01|State=1-A'|HF=0.0632963|RMS D=0.000e+000|Thermal=0.|Dipole=-0.0002005,0.,-0.0017303|PG=CS [SG(C4H6 )]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 16 22:56:49 2010.