Entering Link 1 = C:\G03W\l1.exe PID= 4016. 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 14-Dec-2010 ****************************************** %chk=cis_butadiene_new_optimisation.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 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; -------------------------- Cis Butadiene Optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 C 6 B7 1 A6 3 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 Variables: B1 1.07 B2 1.3552 B3 1.07 B4 1.07 B5 1.54 B6 1.07 B7 1.3552 B8 1.07 B9 1.07 A1 119.88653 A2 120.22695 A3 119.88653 A4 120.22695 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D9 D(7,6,8,9) 180.0 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 6 0 1.174977 0.000000 -0.675274 4 1 0 1.181335 0.000000 -1.745255 5 1 0 2.099498 0.000000 -0.136608 6 6 0 -1.335201 0.000000 -0.767357 7 1 0 -2.259722 0.000000 -0.228691 8 6 0 -1.343253 0.000000 -2.122533 9 1 0 -0.421949 0.000000 -2.666683 10 1 0 -2.274110 0.000000 -2.650176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 3.053066 1.070000 0.000000 5 H 2.103938 2.421527 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 2.699859 3.492135 7 H 2.271265 2.606327 3.463611 3.760431 4.360193 8 C 2.511867 3.463611 2.904487 2.552623 3.974473 9 H 2.699859 3.760431 2.552623 1.849202 3.571971 10 H 3.492135 4.360193 3.974473 3.571971 5.044449 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 C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V 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 0.770000 0.624290 2 1 0 0.000000 1.303164 1.551995 3 6 0 0.000000 1.452243 -0.546654 4 1 0 0.000000 0.924601 -1.477511 5 1 0 0.000000 2.522225 -0.540297 6 6 0 0.000000 -0.770000 0.624290 7 1 0 0.000000 -1.303164 1.551995 8 6 0 0.000000 -1.452243 -0.546654 9 1 0 0.000000 -0.924601 -1.477511 10 1 0 0.000000 -2.522225 -0.540297 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1768673 6.1025163 4.6293512 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.9120013435 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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= 0.689D+00 DiagD=T ESCF= 5.580608 Diff= 0.124D+01 RMSDP= 0.302D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 2.003864 Diff=-0.358D+01 RMSDP= 0.784D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.743098 Diff=-0.261D+00 RMSDP= 0.333D-02. It= 4 PL= 0.738D-03 DiagD=F ESCF= 1.709473 Diff=-0.336D-01 RMSDP= 0.331D-03. It= 5 PL= 0.349D-03 DiagD=F ESCF= 1.718403 Diff= 0.893D-02 RMSDP= 0.155D-03. 3-point extrapolation. It= 6 PL= 0.164D-03 DiagD=F ESCF= 1.718347 Diff=-0.556D-04 RMSDP= 0.133D-03. It= 7 PL= 0.877D-03 DiagD=F ESCF= 1.717516 Diff=-0.831D-03 RMSDP= 0.437D-03. It= 8 PL= 0.465D-03 DiagD=F ESCF= 1.718461 Diff= 0.946D-03 RMSDP= 0.210D-03. It= 9 PL= 0.216D-03 DiagD=F ESCF= 1.718361 Diff=-0.100D-03 RMSDP= 0.185D-03. It= 10 PL= 0.124D-04 DiagD=F ESCF= 1.718308 Diff=-0.534D-04 RMSDP= 0.737D-05. It= 11 PL= 0.519D-05 DiagD=F ESCF= 1.718331 Diff= 0.232D-04 RMSDP= 0.353D-05. 3-point extrapolation. It= 12 PL= 0.264D-05 DiagD=F ESCF= 1.718331 Diff=-0.271D-07 RMSDP= 0.333D-05. It= 13 PL= 0.429D-04 DiagD=F ESCF= 1.718328 Diff=-0.274D-05 RMSDP= 0.290D-04. It= 14 PL= 0.218D-04 DiagD=F ESCF= 1.718331 Diff= 0.330D-05 RMSDP= 0.142D-04. It= 15 PL= 0.105D-04 DiagD=F ESCF= 1.718331 Diff=-0.436D-06 RMSDP= 0.135D-04. It= 16 PL= 0.667D-06 DiagD=F ESCF= 1.718331 Diff=-0.264D-06 RMSDP= 0.220D-06. It= 17 PL= 0.264D-06 DiagD=F ESCF= 1.718331 Diff= 0.126D-06 RMSDP= 0.948D-07. Energy= 0.063148729054 NIter= 18. Dipole moment= 0.000000 0.000000 0.001636 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31309 -1.12306 -0.87847 -0.71368 -0.62548 Alpha occ. eigenvalues -- -0.54516 -0.51611 -0.45736 -0.44312 -0.42839 Alpha occ. eigenvalues -- -0.34553 Alpha virt. eigenvalues -- 0.01872 0.07543 0.13918 0.15435 0.16393 Alpha virt. eigenvalues -- 0.17276 0.18744 0.19446 0.20397 0.20892 Alpha virt. eigenvalues -- 0.21765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138689 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872844 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217705 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.884956 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885807 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138689 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 0.872844 0.000000 0.000000 0.000000 8 C 0.000000 4.217705 0.000000 0.000000 9 H 0.000000 0.000000 0.884956 0.000000 10 H 0.000000 0.000000 0.000000 0.885807 Mulliken atomic charges: 1 1 C -0.138689 2 H 0.127156 3 C -0.217705 4 H 0.115044 5 H 0.114193 6 C -0.138689 7 H 0.127156 8 C -0.217705 9 H 0.115044 10 H 0.114193 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011533 2 H 0.000000 3 C 0.011533 4 H 0.000000 5 H 0.000000 6 C -0.011533 7 H 0.000000 8 C 0.011533 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 -0.029693089 0.000000000 -0.063049781 2 1 -0.008592745 0.000000000 0.018039173 3 6 -0.043454347 0.000000000 0.026995163 4 1 0.009668073 0.000000000 -0.018109543 5 1 0.018974944 0.000000000 0.005609378 6 6 0.069425699 0.000000000 -0.006084961 7 1 -0.011260719 0.000000000 0.016505854 8 6 -0.001448787 0.000000000 0.051136289 9 1 0.010780174 0.000000000 -0.017470405 10 1 -0.014399203 0.000000000 -0.013571166 ------------------------------------------------------------------- Cartesian Forces: Max 0.069425699 RMS 0.024064028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061241418 RMS 0.016958877 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= 5.15101449D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10148369 RMS(Int)= 0.00538483 Iteration 2 RMS(Cart)= 0.00781356 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01804 0.00000 0.04959 0.04959 2.07159 R2 2.56096 -0.02006 0.00000 -0.03823 -0.03823 2.52272 R3 2.91018 -0.06124 0.00000 -0.21429 -0.21429 2.69589 R4 2.02201 0.01817 0.00000 0.04868 0.04868 2.07069 R5 2.02201 0.01922 0.00000 0.05056 0.05056 2.07257 R6 2.02201 0.01804 0.00000 0.04959 0.04959 2.07159 R7 2.56096 -0.02006 0.00000 -0.03823 -0.03823 2.52272 R8 2.02201 0.01817 0.00000 0.04868 0.04868 2.07069 R9 2.02201 0.01922 0.00000 0.05056 0.05056 2.07257 A1 2.09241 -0.00191 0.00000 0.01290 0.01290 2.10531 A2 2.09241 -0.01928 0.00000 -0.08180 -0.08180 2.01061 A3 2.09836 0.02119 0.00000 0.06891 0.06891 2.16726 A4 2.09836 0.00972 0.00000 0.04702 0.04702 2.14538 A5 2.09241 -0.00010 0.00000 0.01106 0.01106 2.10348 A6 2.09241 -0.00962 0.00000 -0.05808 -0.05808 2.03433 A7 2.09241 -0.01928 0.00000 -0.08180 -0.08180 2.01061 A8 2.09836 0.02119 0.00000 0.06891 0.06891 2.16726 A9 2.09241 -0.00191 0.00000 0.01290 0.01290 2.10531 A10 2.09836 0.00972 0.00000 0.04702 0.04702 2.14538 A11 2.09241 -0.00010 0.00000 0.01106 0.01106 2.10348 A12 2.09241 -0.00962 0.00000 -0.05808 -0.05808 2.03433 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.061241 0.000450 NO RMS Force 0.016959 0.000300 NO Maximum Displacement 0.241869 0.001800 NO RMS Displacement 0.104135 0.001200 NO Predicted change in Energy=-1.493015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024372 0.000000 -0.071381 2 1 0 -0.113947 0.000000 1.021194 3 6 0 1.176117 0.000000 -0.655303 4 1 0 1.309326 0.000000 -1.742938 5 1 0 2.090249 0.000000 -0.049305 6 6 0 -1.261257 0.000000 -0.782234 7 1 0 -2.160188 0.000000 -0.154807 8 6 0 -1.361083 0.000000 -2.113464 9 1 0 -0.488386 0.000000 -2.776106 10 1 0 -2.344886 0.000000 -2.598234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096240 0.000000 3 C 1.334967 2.115397 0.000000 4 H 2.138423 3.109040 1.095762 0.000000 5 H 2.114736 2.450397 1.096755 1.865002 0.000000 6 C 1.426603 2.137445 2.440676 2.744239 3.430711 7 H 2.137445 2.360102 3.373637 3.815716 4.251746 8 C 2.440676 3.373637 2.926366 2.695992 4.021498 9 H 2.744239 3.815716 2.695992 2.073453 3.752972 10 H 3.430711 4.251746 4.021498 3.752972 5.115414 6 7 8 9 10 6 C 0.000000 7 H 1.096240 0.000000 8 C 1.334967 2.115397 0.000000 9 H 2.138423 3.109040 1.095762 0.000000 10 H 2.114736 2.450397 1.096755 1.865002 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V 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 0.713302 0.585545 2 1 0 0.000000 1.180051 1.577456 3 6 0 0.000000 1.463183 -0.518908 4 1 0 0.000000 1.036726 -1.528279 5 1 0 0.000000 2.557707 -0.448997 6 6 0 0.000000 -0.713302 0.585545 7 1 0 0.000000 -1.180051 1.577456 8 6 0 0.000000 -1.463183 -0.518908 9 1 0 0.000000 -1.036726 -1.528279 10 1 0 0.000000 -2.557707 -0.448997 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3705569 6.1818360 4.7426024 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 57.3850451788 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 0.689D+00 DiagD=T ESCF= 5.065556 Diff= 0.729D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.617708 Diff=-0.345D+01 RMSDP= 0.725D-02. It= 3 PL= 0.133D-01 DiagD=F ESCF= 1.383195 Diff=-0.235D+00 RMSDP= 0.301D-02. It= 4 PL= 0.123D-02 DiagD=F ESCF= 1.353676 Diff=-0.295D-01 RMSDP= 0.236D-03. It= 5 PL= 0.538D-03 DiagD=F ESCF= 1.361549 Diff= 0.787D-02 RMSDP= 0.972D-04. It= 6 PL= 0.238D-03 DiagD=F ESCF= 1.361518 Diff=-0.308D-04 RMSDP= 0.745D-04. It= 7 PL= 0.183D-04 DiagD=F ESCF= 1.361506 Diff=-0.124D-04 RMSDP= 0.331D-05. It= 8 PL= 0.807D-05 DiagD=F ESCF= 1.361511 Diff= 0.541D-05 RMSDP= 0.143D-05. It= 9 PL= 0.361D-05 DiagD=F ESCF= 1.361511 Diff=-0.634D-08 RMSDP= 0.122D-05. It= 10 PL= 0.341D-06 DiagD=F ESCF= 1.361511 Diff=-0.308D-08 RMSDP= 0.621D-07. Energy= 0.050035592813 NIter= 11. Dipole moment= 0.000000 0.000000 -0.021894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015874748 0.000000000 0.005804269 2 1 0.000742164 0.000000000 0.006353846 3 6 0.004456728 0.000000000 0.004721571 4 1 0.002332669 0.000000000 -0.000215477 5 1 0.002379060 0.000000000 -0.001845032 6 6 -0.013006876 0.000000000 -0.010794366 7 1 -0.005863590 0.000000000 0.002557436 8 6 -0.006323252 0.000000000 -0.001473819 9 1 -0.000988147 0.000000000 -0.002123992 10 1 0.000396497 0.000000000 -0.002984436 ------------------------------------------------------------------- Cartesian Forces: Max 0.015874748 RMS 0.005055207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029740431 RMS 0.006736116 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5579000E-02 0.1087668E-01 0.5129322 Update second derivatives using D2CorL and points 1 2 Trust test= 8.78D-01 RLast= 3.13D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.47646073D-04. Quartic linear search produced a step of -0.10487. Iteration 1 RMS(Cart)= 0.07238229 RMS(Int)= 0.00085745 Iteration 2 RMS(Cart)= 0.00106120 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07159 0.00627 -0.00520 0.01938 0.01418 2.08577 R2 2.52272 0.00708 0.00401 0.00350 0.00751 2.53023 R3 2.69589 0.02974 0.02247 0.03773 0.06020 2.75609 R4 2.07069 0.00050 -0.00511 0.00872 0.00361 2.07430 R5 2.07257 0.00096 -0.00530 0.00992 0.00461 2.07718 R6 2.07159 0.00627 -0.00520 0.01938 0.01418 2.08577 R7 2.52272 0.00708 0.00401 0.00350 0.00751 2.53023 R8 2.07069 0.00050 -0.00511 0.00872 0.00361 2.07430 R9 2.07257 0.00096 -0.00530 0.00992 0.00461 2.07718 A1 2.10531 -0.00586 -0.00135 -0.01835 -0.01971 2.08560 A2 2.01061 -0.00326 0.00858 -0.02767 -0.01909 1.99152 A3 2.16726 0.00912 -0.00723 0.04602 0.03880 2.20606 A4 2.14538 0.00119 -0.00493 0.01636 0.01143 2.15681 A5 2.10348 0.00236 -0.00116 0.00985 0.00869 2.11217 A6 2.03433 -0.00355 0.00609 -0.02621 -0.02012 2.01421 A7 2.01061 -0.00326 0.00858 -0.02767 -0.01909 1.99152 A8 2.16726 0.00912 -0.00723 0.04602 0.03880 2.20606 A9 2.10531 -0.00586 -0.00135 -0.01835 -0.01971 2.08560 A10 2.14538 0.00119 -0.00493 0.01636 0.01143 2.15681 A11 2.10348 0.00236 -0.00116 0.00985 0.00869 2.11217 A12 2.03433 -0.00355 0.00609 -0.02621 -0.02012 2.01421 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029740 0.000450 NO RMS Force 0.006736 0.000300 NO Maximum Displacement 0.197702 0.001800 NO RMS Displacement 0.072688 0.001200 NO Predicted change in Energy=-1.727382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000098 0.000000 -0.081989 2 1 0 -0.111074 0.000000 1.016141 3 6 0 1.225969 0.000000 -0.620504 4 1 0 1.413946 0.000000 -1.701962 5 1 0 2.123439 0.000000 0.014145 6 6 0 -1.264409 0.000000 -0.808717 7 1 0 -2.157269 0.000000 -0.159832 8 6 0 -1.416247 0.000000 -2.139020 9 1 0 -0.576459 0.000000 -2.845873 10 1 0 -2.416419 0.000000 -2.594968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103743 0.000000 3 C 1.338940 2.113361 0.000000 4 H 2.150181 3.116692 1.097673 0.000000 5 H 2.125516 2.448886 1.099196 1.856988 0.000000 6 C 1.458462 2.158770 2.497481 2.823379 3.486347 7 H 2.158770 2.360048 3.414457 3.889953 4.284241 8 C 2.497481 3.414457 3.047490 2.863741 4.143127 9 H 2.823379 3.889953 2.863741 2.295701 3.933084 10 H 3.486347 4.284241 4.143127 3.933084 5.236199 6 7 8 9 10 6 C 0.000000 7 H 1.103743 0.000000 8 C 1.338940 2.113361 0.000000 9 H 2.150181 3.116692 1.097673 0.000000 10 H 2.125516 2.448886 1.099196 1.856988 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V 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 0.729231 0.569508 2 1 0 0.000000 1.180024 1.576997 3 6 0 0.000000 1.523745 -0.508225 4 1 0 0.000000 1.147851 -1.539529 5 1 0 0.000000 2.618099 -0.405169 6 6 0 0.000000 -0.729231 0.569508 7 1 0 0.000000 -1.180024 1.576997 8 6 0 0.000000 -1.523745 -0.508225 9 1 0 0.000000 -1.147851 -1.539529 10 1 0 0.000000 -2.618099 -0.405169 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9749986 5.7583557 4.5180078 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.6186775199 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 0.689D+00 DiagD=T ESCF= 5.085822 Diff= 0.749D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.599292 Diff=-0.349D+01 RMSDP= 0.739D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 1.357763 Diff=-0.242D+00 RMSDP= 0.309D-02. It= 4 PL= 0.111D-02 DiagD=F ESCF= 1.326987 Diff=-0.308D-01 RMSDP= 0.238D-03. It= 5 PL= 0.476D-03 DiagD=F ESCF= 1.335316 Diff= 0.833D-02 RMSDP= 0.981D-04. It= 6 PL= 0.206D-03 DiagD=F ESCF= 1.335288 Diff=-0.287D-04 RMSDP= 0.744D-04. It= 7 PL= 0.151D-04 DiagD=F ESCF= 1.335276 Diff=-0.113D-04 RMSDP= 0.413D-05. It= 8 PL= 0.657D-05 DiagD=F ESCF= 1.335281 Diff= 0.467D-05 RMSDP= 0.190D-05. It= 9 PL= 0.297D-05 DiagD=F ESCF= 1.335281 Diff=-0.925D-08 RMSDP= 0.173D-05. It= 10 PL= 0.276D-06 DiagD=F ESCF= 1.335281 Diff=-0.508D-08 RMSDP= 0.608D-07. Energy= 0.049071637644 NIter= 11. Dipole moment= 0.000000 0.000000 -0.013793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002173924 0.000000000 -0.008161524 2 1 -0.000256343 0.000000000 0.000846827 3 6 -0.006342023 0.000000000 0.002548902 4 1 -0.000594182 0.000000000 0.000639346 5 1 -0.000135466 0.000000000 -0.001334433 6 6 0.008146279 0.000000000 -0.002230373 7 1 -0.000602641 0.000000000 0.000647804 8 6 0.000990394 0.000000000 0.006762934 9 1 -0.000253292 0.000000000 0.000835259 10 1 0.001221198 0.000000000 -0.000554741 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161524 RMS 0.002844858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010959382 RMS 0.003074762 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1287797E-02 0.1874869E-02 0.6868729 Update second derivatives using D2CorL and points 2 3 Trust test= 5.58D-01 RLast= 9.97D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.13855892D-05. Quartic linear search produced a step of -0.29452. Iteration 1 RMS(Cart)= 0.02657447 RMS(Int)= 0.00015816 Iteration 2 RMS(Cart)= 0.00017739 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08577 0.00087 -0.00418 0.00591 0.00173 2.08750 R2 2.53023 -0.00722 -0.00221 -0.00501 -0.00722 2.52301 R3 2.75609 -0.01096 -0.01773 0.00202 -0.01571 2.74038 R4 2.07430 -0.00073 -0.00106 -0.00086 -0.00192 2.07238 R5 2.07718 -0.00088 -0.00136 -0.00075 -0.00211 2.07507 R6 2.08577 0.00087 -0.00418 0.00591 0.00173 2.08750 R7 2.53023 -0.00722 -0.00221 -0.00501 -0.00722 2.52301 R8 2.07430 -0.00073 -0.00106 -0.00086 -0.00192 2.07238 R9 2.07718 -0.00088 -0.00136 -0.00075 -0.00211 2.07507 A1 2.08560 0.00211 0.00580 -0.00091 0.00490 2.09050 A2 1.99152 0.00176 0.00562 0.00189 0.00751 1.99903 A3 2.20606 -0.00388 -0.01143 -0.00098 -0.01240 2.19366 A4 2.15681 -0.00136 -0.00337 -0.00388 -0.00724 2.14956 A5 2.11217 0.00173 -0.00256 0.01006 0.00750 2.11966 A6 2.01421 -0.00037 0.00593 -0.00618 -0.00025 2.01396 A7 1.99152 0.00176 0.00562 0.00189 0.00751 1.99903 A8 2.20606 -0.00388 -0.01143 -0.00098 -0.01240 2.19366 A9 2.08560 0.00211 0.00580 -0.00091 0.00490 2.09050 A10 2.15681 -0.00136 -0.00337 -0.00388 -0.00724 2.14956 A11 2.11217 0.00173 -0.00256 0.01006 0.00750 2.11966 A12 2.01421 -0.00037 0.00593 -0.00618 -0.00025 2.01396 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010959 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.073463 0.001800 NO RMS Displacement 0.026596 0.001200 NO Predicted change in Energy=-2.190288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007088 0.000000 -0.077830 2 1 0 -0.110097 0.000000 1.022015 3 6 0 1.208531 0.000000 -0.629928 4 1 0 1.375071 0.000000 -1.713865 5 1 0 2.117527 0.000000 -0.013890 6 6 0 -1.264385 0.000000 -0.800415 7 1 0 -2.162836 0.000000 -0.157719 8 6 0 -1.399326 0.000000 -2.128697 9 1 0 -0.546604 0.000000 -2.818276 10 1 0 -2.389219 0.000000 -2.603974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104659 0.000000 3 C 1.335119 2.113693 0.000000 4 H 2.141722 3.112999 1.096656 0.000000 5 H 2.125577 2.456707 1.098079 1.855036 0.000000 6 C 1.450147 2.157228 2.478786 2.793048 3.472168 7 H 2.157228 2.367595 3.404276 3.865019 4.282778 8 C 2.478786 3.404276 3.007861 2.805239 4.103738 9 H 2.793048 3.865019 2.805239 2.216429 3.868097 10 H 3.472168 4.282778 4.103738 3.868097 5.198009 6 7 8 9 10 6 C 0.000000 7 H 1.104659 0.000000 8 C 1.335119 2.113693 0.000000 9 H 2.141722 3.112999 1.096656 0.000000 10 H 2.125577 2.456707 1.098079 1.855036 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V 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 0.725073 0.574126 2 1 0 0.000000 1.183798 1.579035 3 6 0 0.000000 1.503930 -0.510274 4 1 0 0.000000 1.108214 -1.533046 5 1 0 0.000000 2.599004 -0.429098 6 6 0 0.000000 -0.725073 0.574126 7 1 0 0.000000 -1.183798 1.579035 8 6 0 0.000000 -1.503930 -0.510274 9 1 0 0.000000 -1.108214 -1.533046 10 1 0 0.000000 -2.599004 -0.429098 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116946 5.8890685 4.5901870 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8688718052 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.004650 Diff= 0.668D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.583784 Diff=-0.342D+01 RMSDP= 0.724D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 1.349436 Diff=-0.234D+00 RMSDP= 0.297D-02. It= 4 PL= 0.107D-02 DiagD=F ESCF= 1.320489 Diff=-0.289D-01 RMSDP= 0.198D-03. It= 5 PL= 0.458D-03 DiagD=F ESCF= 1.328358 Diff= 0.787D-02 RMSDP= 0.782D-04. It= 6 PL= 0.197D-03 DiagD=F ESCF= 1.328339 Diff=-0.193D-04 RMSDP= 0.581D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.328332 Diff=-0.732D-05 RMSDP= 0.337D-05. It= 8 PL= 0.647D-05 DiagD=F ESCF= 1.328335 Diff= 0.310D-05 RMSDP= 0.144D-05. It= 9 PL= 0.281D-05 DiagD=F ESCF= 1.328335 Diff=-0.591D-08 RMSDP= 0.123D-05. It= 10 PL= 0.318D-06 DiagD=F ESCF= 1.328335 Diff=-0.285D-08 RMSDP= 0.622D-07. Energy= 0.048816363994 NIter= 11. Dipole moment= 0.000000 0.000000 -0.015190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826687 0.000000000 -0.000815014 2 1 -0.000140285 0.000000000 0.000372391 3 6 -0.000356492 0.000000000 0.001191390 4 1 0.000385396 0.000000000 -0.000367126 5 1 0.000325996 0.000000000 -0.000733406 6 6 0.001120379 0.000000000 0.000303990 7 1 -0.000251137 0.000000000 0.000308683 8 6 -0.000849939 0.000000000 0.000907798 9 1 0.000123193 0.000000000 -0.000517817 10 1 0.000469575 0.000000000 -0.000650889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191390 RMS 0.000515104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000868250 RMS 0.000374936 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6543068E-04 0.8328336E-04 0.7856393 Update second derivatives using D2CorL and points 3 4 Trust test= 1.17D+00 RLast= 3.25D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.40749770D-06. Quartic linear search produced a step of 0.06049. Iteration 1 RMS(Cart)= 0.00442852 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08750 0.00038 0.00010 0.00113 0.00123 2.08873 R2 2.52301 0.00029 -0.00044 0.00152 0.00108 2.52409 R3 2.74038 -0.00071 -0.00095 -0.00157 -0.00252 2.73786 R4 2.07238 0.00042 -0.00012 0.00166 0.00155 2.07393 R5 2.07507 -0.00014 -0.00013 -0.00028 -0.00041 2.07466 R6 2.08750 0.00038 0.00010 0.00113 0.00123 2.08873 R7 2.52301 0.00029 -0.00044 0.00152 0.00108 2.52409 R8 2.07238 0.00042 -0.00012 0.00166 0.00155 2.07393 R9 2.07507 -0.00014 -0.00013 -0.00028 -0.00041 2.07466 A1 2.09050 0.00020 0.00030 0.00102 0.00132 2.09182 A2 1.99903 -0.00002 0.00045 -0.00081 -0.00036 1.99867 A3 2.19366 -0.00018 -0.00075 -0.00021 -0.00096 2.19270 A4 2.14956 -0.00010 -0.00044 -0.00028 -0.00072 2.14884 A5 2.11966 0.00087 0.00045 0.00604 0.00650 2.12616 A6 2.01396 -0.00077 -0.00002 -0.00576 -0.00578 2.00818 A7 1.99903 -0.00002 0.00045 -0.00081 -0.00036 1.99867 A8 2.19366 -0.00018 -0.00075 -0.00021 -0.00096 2.19270 A9 2.09050 0.00020 0.00030 0.00102 0.00132 2.09182 A10 2.14956 -0.00010 -0.00044 -0.00028 -0.00072 2.14884 A11 2.11966 0.00087 0.00045 0.00604 0.00650 2.12616 A12 2.01396 -0.00077 -0.00002 -0.00576 -0.00578 2.00818 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.012687 0.001800 NO RMS Displacement 0.004431 0.001200 NO Predicted change in Energy=-1.310319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008777 0.000000 -0.076228 2 1 0 -0.112244 0.000000 1.024229 3 6 0 1.206834 0.000000 -0.629728 4 1 0 1.371676 0.000000 -1.714752 5 1 0 2.120218 0.000000 -0.020603 6 6 0 -1.264919 0.000000 -0.798148 7 1 0 -2.163668 0.000000 -0.154750 8 6 0 -1.398645 0.000000 -2.127130 9 1 0 -0.544128 0.000000 -2.815789 10 1 0 -2.384773 0.000000 -2.609679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105311 0.000000 3 C 1.335692 2.115548 0.000000 4 H 2.142524 3.115130 1.097474 0.000000 5 H 2.129722 2.464866 1.097863 1.852149 0.000000 6 C 1.448813 2.156321 2.477485 2.791378 3.473288 7 H 2.156321 2.366079 3.403805 3.864228 4.285986 8 C 2.477485 3.403805 3.005118 2.800844 4.101201 9 H 2.791378 3.864228 2.800844 2.209657 3.861580 10 H 3.473288 4.285986 4.101201 3.861580 5.195985 6 7 8 9 10 6 C 0.000000 7 H 1.105311 0.000000 8 C 1.335692 2.115548 0.000000 9 H 2.142524 3.115130 1.097474 0.000000 10 H 2.129722 2.464866 1.097863 1.852149 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V 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 0.724407 0.575273 2 1 0 0.000000 1.183040 1.580941 3 6 0 0.000000 1.502559 -0.510339 4 1 0 0.000000 1.104829 -1.533207 5 1 0 0.000000 2.597993 -0.437343 6 6 0 0.000000 -0.724407 0.575273 7 1 0 0.000000 -1.183040 1.580941 8 6 0 0.000000 -1.502559 -0.510339 9 1 0 0.000000 -1.104829 -1.533207 10 1 0 0.000000 -2.597993 -0.437343 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7600557 5.8994816 4.5939870 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8691945903 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.019795 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584761 Diff=-0.344D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349254 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.320073 Diff=-0.292D-01 RMSDP= 0.202D-03. It= 5 PL= 0.465D-03 DiagD=F ESCF= 1.328008 Diff= 0.793D-02 RMSDP= 0.802D-04. It= 6 PL= 0.200D-03 DiagD=F ESCF= 1.327987 Diff=-0.202D-04 RMSDP= 0.598D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327980 Diff=-0.768D-05 RMSDP= 0.346D-05. It= 8 PL= 0.647D-05 DiagD=F ESCF= 1.327983 Diff= 0.324D-05 RMSDP= 0.151D-05. It= 9 PL= 0.282D-05 DiagD=F ESCF= 1.327983 Diff=-0.635D-08 RMSDP= 0.131D-05. It= 10 PL= 0.318D-06 DiagD=F ESCF= 1.327983 Diff=-0.316D-08 RMSDP= 0.632D-07. Energy= 0.048803432469 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001061668 0.000000000 -0.000093737 2 1 0.000097098 0.000000000 -0.000052202 3 6 -0.000697643 0.000000000 0.000652439 4 1 0.000094441 0.000000000 -0.000007298 5 1 -0.000021844 0.000000000 -0.000192466 6 6 -0.000453479 0.000000000 -0.000964512 7 1 -0.000003778 0.000000000 -0.000110177 8 6 -0.000212520 0.000000000 0.000931245 9 1 -0.000041238 0.000000000 -0.000085275 10 1 0.000177295 0.000000000 -0.000078018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061668 RMS 0.000374785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000756438 RMS 0.000240591 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3330083E-06 0.1743052E-04 0.1910490E-01 Update second derivatives using D2CorL and points 4 5 Trust test= 9.87D-01 RLast= 1.32D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 6.28807563D-07. Quartic linear search produced a step of -0.00446. Iteration 1 RMS(Cart)= 0.00062642 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08873 -0.00006 -0.00001 0.00000 0.00000 2.08873 R2 2.52409 -0.00076 0.00000 -0.00108 -0.00109 2.52300 R3 2.73786 0.00062 0.00001 0.00095 0.00096 2.73882 R4 2.07393 0.00002 -0.00001 0.00025 0.00024 2.07416 R5 2.07466 -0.00012 0.00000 -0.00029 -0.00029 2.07437 R6 2.08873 -0.00006 -0.00001 0.00000 0.00000 2.08873 R7 2.52409 -0.00076 0.00000 -0.00108 -0.00109 2.52300 R8 2.07393 0.00002 -0.00001 0.00025 0.00024 2.07416 R9 2.07466 -0.00012 0.00000 -0.00029 -0.00029 2.07437 A1 2.09182 -0.00015 -0.00001 -0.00047 -0.00047 2.09134 A2 1.99867 0.00004 0.00000 0.00013 0.00013 1.99880 A3 2.19270 0.00012 0.00000 0.00034 0.00034 2.19304 A4 2.14884 0.00003 0.00000 0.00010 0.00010 2.14895 A5 2.12616 0.00014 -0.00003 0.00141 0.00138 2.12754 A6 2.00818 -0.00017 0.00003 -0.00151 -0.00149 2.00670 A7 1.99867 0.00004 0.00000 0.00013 0.00013 1.99880 A8 2.19270 0.00012 0.00000 0.00034 0.00034 2.19304 A9 2.09182 -0.00015 -0.00001 -0.00047 -0.00047 2.09134 A10 2.14884 0.00003 0.00000 0.00010 0.00010 2.14895 A11 2.12616 0.00014 -0.00003 0.00141 0.00138 2.12754 A12 2.00818 -0.00017 0.00003 -0.00151 -0.00149 2.00670 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-1.722347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008487 0.000000 -0.076224 2 1 0 -0.111813 0.000000 1.024245 3 6 0 1.206791 0.000000 -0.629067 4 1 0 1.372137 0.000000 -1.714141 5 1 0 2.120680 0.000000 -0.020974 6 6 0 -1.265069 0.000000 -0.798397 7 1 0 -2.163899 0.000000 -0.155115 8 6 0 -1.399195 0.000000 -2.126760 9 1 0 -0.544888 0.000000 -2.815880 10 1 0 -2.384685 0.000000 -2.610264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105308 0.000000 3 C 1.335117 2.114747 0.000000 4 H 2.142171 3.114621 1.097600 0.000000 5 H 2.129883 2.465057 1.097710 1.851251 0.000000 6 C 1.449322 2.156855 2.477653 2.791674 3.473857 7 H 2.156855 2.366843 3.403848 3.864468 4.286678 8 C 2.477653 3.403848 3.005703 2.801881 4.101688 9 H 2.791674 3.864468 2.801881 2.211067 3.862221 10 H 3.473857 4.286678 4.101688 3.862221 5.196416 6 7 8 9 10 6 C 0.000000 7 H 1.105308 0.000000 8 C 1.335117 2.114747 0.000000 9 H 2.142171 3.114621 1.097600 0.000000 10 H 2.129883 2.465057 1.097710 1.851251 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V 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 0.724661 0.574981 2 1 0 0.000000 1.183422 1.580588 3 6 0 0.000000 1.502851 -0.509895 4 1 0 0.000000 1.105533 -1.533059 5 1 0 0.000000 2.598208 -0.438046 6 6 0 0.000000 -0.724661 0.574981 7 1 0 0.000000 -1.183422 1.580588 8 6 0 0.000000 -1.502851 -0.509895 9 1 0 0.000000 -1.105533 -1.533059 10 1 0 0.000000 -2.598208 -0.438046 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7779052 5.8969244 4.5933090 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8710527476 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.018425 Diff= 0.682D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584777 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349230 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.320012 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.467D-03 DiagD=F ESCF= 1.327955 Diff= 0.794D-02 RMSDP= 0.810D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327935 Diff=-0.205D-04 RMSDP= 0.606D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327927 Diff=-0.784D-05 RMSDP= 0.352D-05. It= 8 PL= 0.649D-05 DiagD=F ESCF= 1.327930 Diff= 0.331D-05 RMSDP= 0.154D-05. It= 9 PL= 0.282D-05 DiagD=F ESCF= 1.327930 Diff=-0.656D-08 RMSDP= 0.134D-05. It= 10 PL= 0.316D-06 DiagD=F ESCF= 1.327930 Diff=-0.329D-08 RMSDP= 0.634D-07. Energy= 0.048801487929 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149332 0.000000000 0.000090550 2 1 0.000009322 0.000000000 -0.000038628 3 6 -0.000072877 0.000000000 0.000054512 4 1 0.000038739 0.000000000 -0.000002079 5 1 0.000009004 0.000000000 -0.000027619 6 6 -0.000153416 0.000000000 -0.000083443 7 1 0.000028683 0.000000000 -0.000027501 8 6 -0.000010412 0.000000000 0.000090411 9 1 -0.000017705 0.000000000 -0.000034518 10 1 0.000019331 0.000000000 -0.000021684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153416 RMS 0.000053360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154000 RMS 0.000035977 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4439363E-06 0.7101608E-06 0.6251208 Update second derivatives using D2CorL and points 5 6 Trust test= 1.13D+00 RLast= 3.54D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.15489127D-08. Quartic linear search produced a step of 0.14788. Iteration 1 RMS(Cart)= 0.00026842 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08873 -0.00004 0.00000 -0.00011 -0.00011 2.08862 R2 2.52300 -0.00003 -0.00016 0.00007 -0.00009 2.52292 R3 2.73882 0.00015 0.00014 0.00016 0.00030 2.73912 R4 2.07416 0.00001 0.00004 0.00001 0.00005 2.07421 R5 2.07437 -0.00001 -0.00004 0.00002 -0.00002 2.07435 R6 2.08873 -0.00004 0.00000 -0.00011 -0.00011 2.08862 R7 2.52300 -0.00003 -0.00016 0.00007 -0.00009 2.52292 R8 2.07416 0.00001 0.00004 0.00001 0.00005 2.07421 R9 2.07437 -0.00001 -0.00004 0.00002 -0.00002 2.07435 A1 2.09134 -0.00002 -0.00007 0.00004 -0.00003 2.09131 A2 1.99880 -0.00001 0.00002 -0.00008 -0.00006 1.99873 A3 2.19304 0.00003 0.00005 0.00004 0.00009 2.19314 A4 2.14895 0.00003 0.00002 0.00022 0.00024 2.14918 A5 2.12754 0.00001 0.00020 -0.00002 0.00018 2.12773 A6 2.00670 -0.00005 -0.00022 -0.00020 -0.00042 2.00627 A7 1.99880 -0.00001 0.00002 -0.00008 -0.00006 1.99873 A8 2.19304 0.00003 0.00005 0.00004 0.00009 2.19314 A9 2.09134 -0.00002 -0.00007 0.00004 -0.00003 2.09131 A10 2.14895 0.00003 0.00002 0.00022 0.00024 2.14918 A11 2.12754 0.00001 0.00020 -0.00002 0.00018 2.12773 A12 2.00670 -0.00005 -0.00022 -0.00020 -0.00042 2.00627 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-6.448146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3351 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4493 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0976 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8252 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5226 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.6522 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.1255 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8993 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9752 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5226 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6522 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8252 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1255 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8993 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9752 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D9 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008487 0.000000 -0.076224 2 1 0 -0.111813 0.000000 1.024245 3 6 0 1.206791 0.000000 -0.629067 4 1 0 1.372137 0.000000 -1.714141 5 1 0 2.120680 0.000000 -0.020974 6 6 0 -1.265069 0.000000 -0.798397 7 1 0 -2.163899 0.000000 -0.155115 8 6 0 -1.399195 0.000000 -2.126760 9 1 0 -0.544888 0.000000 -2.815880 10 1 0 -2.384685 0.000000 -2.610264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105308 0.000000 3 C 1.335117 2.114747 0.000000 4 H 2.142171 3.114621 1.097600 0.000000 5 H 2.129883 2.465057 1.097710 1.851251 0.000000 6 C 1.449322 2.156855 2.477653 2.791674 3.473857 7 H 2.156855 2.366843 3.403848 3.864468 4.286678 8 C 2.477653 3.403848 3.005703 2.801881 4.101688 9 H 2.791674 3.864468 2.801881 2.211067 3.862221 10 H 3.473857 4.286678 4.101688 3.862221 5.196416 6 7 8 9 10 6 C 0.000000 7 H 1.105308 0.000000 8 C 1.335117 2.114747 0.000000 9 H 2.142171 3.114621 1.097600 0.000000 10 H 2.129883 2.465057 1.097710 1.851251 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V 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 0.724661 0.574981 2 1 0 0.000000 1.183422 1.580588 3 6 0 0.000000 1.502851 -0.509895 4 1 0 0.000000 1.105533 -1.533059 5 1 0 0.000000 2.598208 -0.438046 6 6 0 0.000000 -0.724661 0.574981 7 1 0 0.000000 -1.183422 1.580588 8 6 0 0.000000 -1.502851 -0.509895 9 1 0 0.000000 -1.105533 -1.533059 10 1 0 0.000000 -2.598208 -0.438046 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7779052 5.8969244 4.5933090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32743 -1.12522 -0.88837 -0.70102 -0.61970 Alpha occ. eigenvalues -- -0.55138 -0.51393 -0.44831 -0.44172 -0.43757 Alpha occ. eigenvalues -- -0.34379 Alpha virt. eigenvalues -- 0.01705 0.08501 0.14492 0.14521 0.15732 Alpha virt. eigenvalues -- 0.16928 0.18711 0.18933 0.20810 0.21074 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136362 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207966 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888013 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887321 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136362 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 0.880337 0.000000 0.000000 0.000000 8 C 0.000000 4.207966 0.000000 0.000000 9 H 0.000000 0.000000 0.888013 0.000000 10 H 0.000000 0.000000 0.000000 0.887321 Mulliken atomic charges: 1 1 C -0.136362 2 H 0.119663 3 C -0.207966 4 H 0.111987 5 H 0.112679 6 C -0.136362 7 H 0.119663 8 C -0.207966 9 H 0.111987 10 H 0.112679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016699 2 H 0.000000 3 C 0.016699 4 H 0.000000 5 H 0.000000 6 C -0.016699 7 H 0.000000 8 C 0.016699 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 C,6,B7,1,A6,3,D5,0 H,8,B8,6,A7,1,D6,0 H,8,B9,6,A8,1,D7,0 Variables: B1=1.10530841 B2=1.33511651 B3=1.09760039 B4=1.09771049 B5=1.44932191 B6=1.10530841 B7=1.33511651 B8=1.09760039 B9=1.09771049 A1=119.82522142 A2=123.12549212 A3=121.8993088 A4=125.65217998 A5=114.5225986 A6=125.65217998 A7=123.12549212 A8=121.8993088 D1=180. D2=0. D3=180. D4=180. D5=0. D6=0. D7=180. 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|14-Dec-2010|0||# opt am1 geom=c onnectivity||Cis Butadiene Optimisation||0,1|C,-0.0084866513,0.,-0.076 2236177|H,-0.1118125609,0.,1.0242446632|C,1.2067914229,0.,-0.629066541 8|H,1.3721373878,0.,-1.7141413482|H,2.1206798835,0.,-0.0209742739|C,-1 .2650689572,0.,-0.7983973567|H,-2.1638985338,0.,-0.1551150914|C,-1.399 194602,0.,-2.1267596596|H,-0.5448881049,0.,-2.8158801371|H,-2.38468505 18,0.,-2.6102644665||Version=IA32W-G03RevE.01|State=1-A1|HF=0.0488015| RMSD=0.000e+000|RMSF=5.336e-005|Thermal=0.|Dipole=0.0081129,0.,-0.0141 165|PG=C02V [SGV(C4H6)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 10:13:32 2010.