Entering Link 1 = C:\G03W\l1.exe PID= 4940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 25-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\butadiene.chk Default route: MaxDisk=2000MB --------------------------- # 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(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 -0.59165 -0.52204 0. H -1.68701 -0.45025 0.00003 H -0.19464 -1.54535 -0.0002 C 0.18661 0.56277 0.00009 H -0.27206 1.56835 0.00025 C 1.63606 0.56277 0.0001 C 2.41432 -0.52204 0.00003 H 2.09473 1.56835 0.00032 H 3.50968 -0.45025 0.00013 H 2.01731 -1.54535 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 estimate D2E/DX2 ! ! R2 R(1,3) 1.0976 estimate D2E/DX2 ! ! R3 R(1,4) 1.3351 estimate D2E/DX2 ! ! R4 R(4,5) 1.1053 estimate D2E/DX2 ! ! R5 R(4,6) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.3351 estimate D2E/DX2 ! ! R7 R(6,8) 1.1053 estimate D2E/DX2 ! ! R8 R(7,9) 1.0977 estimate D2E/DX2 ! ! R9 R(7,10) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9544 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9063 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.1393 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.825 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.6562 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5188 estimate D2E/DX2 ! ! A7 A(4,6,7) 125.6562 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5187 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8251 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.9063 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.1393 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.9544 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0033 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9978 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9976 estimate D2E/DX2 ! ! D4 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,8) -179.9921 estimate D2E/DX2 ! ! D6 D(5,4,6,7) 179.9948 estimate D2E/DX2 ! ! D7 D(4,6,7,9) -179.995 estimate D2E/DX2 ! ! D8 D(4,6,7,10) -0.0035 estimate D2E/DX2 ! ! D9 D(8,6,7,9) -0.0032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591647 -0.522042 0.000000 2 1 0 -1.687006 -0.450251 0.000030 3 1 0 -0.194640 -1.545348 -0.000198 4 6 0 0.186609 0.562765 0.000089 5 1 0 -0.272061 1.568351 0.000251 6 6 0 1.636065 0.562765 0.000103 7 6 0 2.414321 -0.522042 0.000029 8 1 0 2.094734 1.568351 0.000321 9 1 0 3.509680 -0.450251 0.000127 10 1 0 2.017314 -1.545348 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097709 0.000000 3 H 1.097620 1.851052 0.000000 4 C 1.335099 2.129938 2.142310 0.000000 5 H 2.114682 2.465121 3.114661 1.105252 0.000000 6 C 2.477803 3.474047 2.792064 1.449456 2.156884 7 C 3.005968 4.101955 2.802469 2.477803 3.403879 8 H 3.403878 4.286760 3.864758 2.156883 2.366795 9 H 4.101955 5.196686 3.862800 3.474047 4.286761 10 H 2.802469 3.862800 2.211954 2.792064 3.864759 6 7 8 9 10 6 C 0.000000 7 C 1.335099 0.000000 8 H 1.105251 2.114682 0.000000 9 H 2.129938 1.097709 2.465122 0.000000 10 H 2.142310 1.097620 3.114661 1.851052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502984 -0.509848 -0.000062 2 1 0 -2.598343 -0.438057 -0.000032 3 1 0 -1.105977 -1.533154 -0.000260 4 6 0 -0.724728 0.574959 0.000027 5 1 0 -1.183398 1.580545 0.000189 6 6 0 0.724728 0.574959 0.000041 7 6 0 1.502984 -0.509848 -0.000033 8 1 0 1.183397 1.580545 0.000259 9 1 0 2.598343 -0.438057 0.000065 10 1 0 1.105977 -1.533154 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7791311 5.8958797 4.5927351 Standard basis: VSTO-3G (5D, 7F) There are 22 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 56.8692192297 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 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 and first derivatives. 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= 0.688D+00 DiagD=T ESCF= 5.134712 Diff= 0.798D+00 RMSDP= 0.302D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 1.613103 Diff=-0.352D+01 RMSDP= 0.790D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 1.353606 Diff=-0.259D+00 RMSDP= 0.344D-02. It= 4 PL= 0.826D-03 DiagD=F ESCF= 1.318868 Diff=-0.347D-01 RMSDP= 0.366D-03. It= 5 PL= 0.402D-03 DiagD=F ESCF= 1.328016 Diff= 0.915D-02 RMSDP= 0.170D-03. 3-point extrapolation. It= 6 PL= 0.193D-03 DiagD=F ESCF= 1.327948 Diff=-0.682D-04 RMSDP= 0.146D-03. It= 7 PL= 0.106D-02 DiagD=F ESCF= 1.326930 Diff=-0.102D-02 RMSDP= 0.485D-03. It= 8 PL= 0.556D-03 DiagD=F ESCF= 1.328089 Diff= 0.116D-02 RMSDP= 0.231D-03. It= 9 PL= 0.261D-03 DiagD=F ESCF= 1.327965 Diff=-0.124D-03 RMSDP= 0.203D-03. It= 10 PL= 0.176D-04 DiagD=F ESCF= 1.327900 Diff=-0.656D-04 RMSDP= 0.707D-05. It= 11 PL= 0.745D-05 DiagD=F ESCF= 1.327929 Diff= 0.289D-04 RMSDP= 0.330D-05. 3-point extrapolation. It= 12 PL= 0.395D-05 DiagD=F ESCF= 1.327928 Diff=-0.249D-07 RMSDP= 0.327D-05. It= 13 PL= 0.611D-03 DiagD=F ESCF= 1.327742 Diff=-0.187D-03 RMSDP= 0.255D-03. It= 14 PL= 0.311D-03 DiagD=F ESCF= 1.327974 Diff= 0.232D-03 RMSDP= 0.124D-03. It= 15 PL= 0.152D-03 DiagD=F ESCF= 1.327939 Diff=-0.348D-04 RMSDP= 0.119D-03. It= 16 PL= 0.649D-05 DiagD=F ESCF= 1.327918 Diff=-0.214D-04 RMSDP= 0.202D-05. It= 17 PL= 0.240D-05 DiagD=F ESCF= 1.327928 Diff= 0.105D-04 RMSDP= 0.772D-06. It= 18 PL= 0.912D-06 DiagD=F ESCF= 1.327928 Diff=-0.191D-08 RMSDP= 0.540D-06. It= 19 PL= 0.171D-06 DiagD=F ESCF= 1.327928 Diff=-0.653D-09 RMSDP= 0.374D-07. Energy= 0.048801428233 NIter= 20. Dipole moment= 0.000000 -0.016320 0.000071 ********************************************************************** 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 -- -1.32738 -1.12525 -0.88836 -0.70106 -0.61967 Alpha occ. eigenvalues -- -0.55139 -0.51393 -0.44832 -0.44170 -0.43755 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01706 0.08501 0.14489 0.14521 0.15732 Alpha virt. eigenvalues -- 0.16930 0.18712 0.18933 0.20810 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207967 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888021 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136335 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880339 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136334 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.207967 0.000000 0.000000 0.000000 8 H 0.000000 0.880339 0.000000 0.000000 9 H 0.000000 0.000000 0.887339 0.000000 10 H 0.000000 0.000000 0.000000 0.888021 Mulliken atomic charges: 1 1 C -0.207967 2 H 0.112661 3 H 0.111979 4 C -0.136335 5 H 0.119661 6 C -0.136334 7 C -0.207967 8 H 0.119661 9 H 0.112661 10 H 0.111979 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016673 2 H 0.000000 3 H 0.000000 4 C -0.016673 5 H 0.000000 6 C -0.016673 7 C 0.016673 8 H 0.000000 9 H 0.000000 10 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 0.000032345 0.000041217 -0.000009006 2 1 0.000000786 -0.000005236 0.000001428 3 1 -0.000005745 0.000000957 0.000003057 4 6 -0.000045295 -0.000031530 0.000005971 5 1 -0.000001445 -0.000005461 -0.000001592 6 6 0.000045090 -0.000031660 0.000006748 7 6 -0.000032329 0.000041257 0.000009264 8 1 0.000001644 -0.000005255 -0.000006485 9 1 -0.000000789 -0.000005234 -0.000003197 10 1 0.000005738 0.000000946 -0.000006190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045295 RMS 0.000020093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045998 RMS 0.000013258 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 4.58916566D-09. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022006 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R2 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 R3 2.52297 -0.00005 0.00000 -0.00008 -0.00008 2.52289 R4 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 R5 2.73907 0.00002 0.00000 0.00005 0.00005 2.73913 R6 2.52297 -0.00005 0.00000 -0.00008 -0.00008 2.52289 R7 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 R8 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R9 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 A1 2.00633 -0.00001 0.00000 -0.00004 -0.00004 2.00629 A2 2.12767 0.00000 0.00000 0.00002 0.00002 2.12769 A3 2.14919 0.00000 0.00000 0.00002 0.00002 2.14921 A4 2.09134 0.00000 0.00000 -0.00001 -0.00001 2.09133 A5 2.19311 0.00000 0.00000 -0.00002 -0.00002 2.19310 A6 1.99873 0.00001 0.00000 0.00003 0.00003 1.99876 A7 2.19311 0.00000 0.00000 -0.00002 -0.00002 2.19310 A8 1.99873 0.00001 0.00000 0.00003 0.00003 1.99876 A9 2.09134 0.00000 0.00000 -0.00001 -0.00002 2.09133 A10 2.12767 0.00000 0.00000 0.00002 0.00002 2.12769 A11 2.14919 0.00000 0.00000 0.00002 0.00002 2.14921 A12 2.00633 -0.00001 0.00000 -0.00004 -0.00004 2.00629 D1 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D2 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D3 3.14155 0.00001 0.00000 0.00018 0.00018 -3.14145 D4 0.00000 0.00000 0.00000 0.00011 0.00011 0.00011 D5 -3.14146 -0.00001 0.00000 -0.00044 -0.00044 3.14129 D6 3.14150 0.00001 0.00000 0.00030 0.00030 -3.14139 D7 -3.14150 -0.00001 0.00000 -0.00038 -0.00038 3.14130 D8 -0.00006 0.00001 0.00000 0.00036 0.00036 0.00030 D9 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00014 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.256792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9063 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1393 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.825 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6562 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5188 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.6562 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.5187 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8251 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9063 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1393 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0033 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0022 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0024 -DE/DX = 0.0 ! ! D4 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,8) 180.0079 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) -180.0052 -DE/DX = 0.0 ! ! D7 D(4,6,7,9) 180.005 -DE/DX = 0.0 ! ! D8 D(4,6,7,10) -0.0035 -DE/DX = 0.0 ! ! D9 D(8,6,7,9) -0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|25-Oct-2012|0||# OPT AM1 GEOM=C ONNECTIVITY||Title Card Required||0,1|C,-0.5916473723,-0.5220417348,0. |H,-1.6870063692,-0.450250688,0.00003|H,-0.1946404159,-1.5453477517,-0 .000198|C,0.186608674,0.562765232,0.000089|H,-0.2720612831,1.568351251 6,0.000251|C,1.636064674,0.5627651702,0.000103|C,2.4143206277,-0.52204 1863,0.000029|H,2.0947337169,1.5683511506,0.000321|H,3.5096796308,-0.4 502509097,0.000127|H,2.0173135841,-1.5453478461,0.000005||Version=IA32 W-G03RevC.01|State=1-A|HF=0.0488014|RMSD=0.000e+000|RMSF=2.009e-005|Di pole=0.,-0.01632,0.0000715|PG=C01 [X(C4H6)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 25 18:34:38 2012.