Entering Link 1 = C:\G03W\l1.exe PID= 1392. 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 20-Mar-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/ooa08/Desktop/MODULE 3 MODELS/Cis-butadiene.chk %mem=6MW %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 C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 2 D2 0 H 2 B5 1 A4 4 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 1 A7 2 D6 0 H 4 B9 1 A8 2 D7 0 Variables: B1 1.3442 B2 1.34172 B3 1.34175 B4 1.10599 B5 1.10594 B6 1.10151 B7 1.09853 B8 1.10178 B9 1.09868 A1 126.71226 A2 126.71815 A3 116.38791 A4 116.87131 A5 120.28313 A6 123.66674 A7 120.30098 A8 123.6113 D1 0. D2 180. D3 180. D4 180. D5 0. D6 180. D7 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3442 estimate D2E/DX2 ! ! R2 R(1,4) 1.3418 estimate D2E/DX2 ! ! R3 R(1,5) 1.106 estimate D2E/DX2 ! ! R4 R(2,3) 1.3417 estimate D2E/DX2 ! ! R5 R(2,6) 1.1059 estimate D2E/DX2 ! ! R6 R(3,7) 1.1015 estimate D2E/DX2 ! ! R7 R(3,8) 1.0985 estimate D2E/DX2 ! ! R8 R(4,9) 1.1018 estimate D2E/DX2 ! ! R9 R(4,10) 1.0987 estimate D2E/DX2 ! ! A1 A(2,1,4) 126.7182 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.8939 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.3879 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.7123 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.8713 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.4164 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.2831 estimate D2E/DX2 ! ! A8 A(2,3,8) 123.6667 estimate D2E/DX2 ! ! A9 A(7,3,8) 116.0501 estimate D2E/DX2 ! ! A10 A(1,4,9) 120.301 estimate D2E/DX2 ! ! A11 A(1,4,10) 123.6113 estimate D2E/DX2 ! ! A12 A(9,4,10) 116.0877 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,4,9) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,10) 0.0 estimate D2E/DX2 ! ! D6 D(5,1,4,9) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,7) 0.0 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 6 0 0.000000 0.000000 1.344196 3 6 0 1.075589 0.000000 2.146274 4 6 0 1.075530 0.000000 -0.802206 5 1 0 -0.986368 0.000000 -0.500282 6 1 0 -0.986525 0.000000 1.844068 7 1 0 0.952249 0.000000 3.240858 8 1 0 2.110335 0.000000 1.777391 9 1 0 0.952387 0.000000 -1.897084 10 1 0 2.110092 0.000000 -0.432378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344196 0.000000 3 C 2.400705 1.341723 0.000000 4 C 1.341752 2.400793 2.948480 0.000000 5 H 1.105986 2.091655 3.354986 2.083886 0.000000 6 H 2.091368 1.105940 2.084141 3.354822 2.344350 7 H 3.377860 2.122287 1.101511 4.044943 4.213593 8 H 2.759099 2.154337 1.098532 2.779413 3.844133 9 H 2.122727 3.378304 4.045235 1.101782 2.389525 10 H 2.153936 2.758388 2.778425 1.098677 3.097205 6 7 8 9 10 6 H 0.000000 7 H 2.389533 0.000000 8 H 3.097578 1.866253 0.000000 9 H 4.213740 5.137942 3.852611 0.000000 10 H 3.843338 3.851398 2.209769 1.866988 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 0.000000 0.880352 0.000000 2 6 0 -0.868231 -0.145824 0.000000 3 6 0 -0.565184 -1.452875 0.000000 4 6 0 1.339227 0.798069 0.000000 5 1 0 -0.429868 1.899380 0.000000 6 1 0 -1.944230 0.109776 0.000000 7 1 0 -1.366348 -2.208827 0.000000 8 1 0 0.463019 -1.839619 0.000000 9 1 0 1.952412 1.713453 0.000000 10 1 0 1.890149 -0.152497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1642478 6.1983062 4.7942341 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 57.7245547533 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 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= 0.691D+00 DiagD=T ESCF= 5.465094 Diff= 0.113D+01 RMSDP= 0.302D+00. It= 2 PL= 0.542D-01 DiagD=T ESCF= 1.929141 Diff=-0.354D+01 RMSDP= 0.793D-02. It= 3 PL= 0.146D-01 DiagD=F ESCF= 1.669642 Diff=-0.259D+00 RMSDP= 0.349D-02. It= 4 PL= 0.984D-03 DiagD=F ESCF= 1.634405 Diff=-0.352D-01 RMSDP= 0.437D-03. It= 5 PL= 0.485D-03 DiagD=F ESCF= 1.643348 Diff= 0.894D-02 RMSDP= 0.211D-03. 3-point extrapolation. It= 6 PL= 0.237D-03 DiagD=F ESCF= 1.643243 Diff=-0.105D-03 RMSDP= 0.198D-03. It= 7 PL= 0.347D-02 DiagD=F ESCF= 1.633754 Diff=-0.949D-02 RMSDP= 0.161D-02. It= 8 PL= 0.181D-02 DiagD=F ESCF= 1.645180 Diff= 0.114D-01 RMSDP= 0.803D-03. It= 9 PL= 0.864D-03 DiagD=F ESCF= 1.643696 Diff=-0.148D-02 RMSDP= 0.770D-03. It= 10 PL= 0.772D-04 DiagD=F ESCF= 1.642777 Diff=-0.919D-03 RMSDP= 0.223D-04. It= 11 PL= 0.299D-04 DiagD=F ESCF= 1.643210 Diff= 0.433D-03 RMSDP= 0.102D-04. 3-point extrapolation. It= 12 PL= 0.164D-04 DiagD=F ESCF= 1.643210 Diff=-0.254D-06 RMSDP= 0.102D-04. It= 13 PL= 0.337D-02 DiagD=F ESCF= 1.639927 Diff=-0.328D-02 RMSDP= 0.103D-02. It= 14 PL= 0.172D-02 DiagD=F ESCF= 1.644041 Diff= 0.411D-02 RMSDP= 0.515D-03. It= 15 PL= 0.833D-03 DiagD=F ESCF= 1.643416 Diff=-0.625D-03 RMSDP= 0.502D-03. It= 16 PL= 0.414D-04 DiagD=F ESCF= 1.643019 Diff=-0.397D-03 RMSDP= 0.143D-04. It= 17 PL= 0.160D-04 DiagD=F ESCF= 1.643210 Diff= 0.191D-03 RMSDP= 0.614D-05. It= 18 PL= 0.770D-05 DiagD=F ESCF= 1.643210 Diff=-0.100D-06 RMSDP= 0.535D-05. It= 19 PL= 0.105D-05 DiagD=F ESCF= 1.643210 Diff=-0.505D-07 RMSDP= 0.310D-06. It= 20 PL= 0.440D-06 DiagD=F ESCF= 1.643210 Diff= 0.225D-07 RMSDP= 0.139D-06. It= 21 PL= 0.206D-06 DiagD=F ESCF= 1.643210 Diff=-0.528D-10 RMSDP= 0.124D-06. It= 22 PL= 0.267D-07 DiagD=F ESCF= 1.643210 Diff=-0.271D-10 RMSDP= 0.841D-08. Energy= 0.060388023509 NIter= 23. Dipole moment= 0.025650 -0.021568 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 -- -1.36031 -1.11817 -0.90441 -0.69429 -0.62907 Alpha occ. eigenvalues -- -0.55434 -0.50865 -0.45551 -0.44542 -0.44088 Alpha occ. eigenvalues -- -0.33481 Alpha virt. eigenvalues -- 0.00844 0.09106 0.14278 0.15216 0.16049 Alpha virt. eigenvalues -- 0.16702 0.18499 0.18828 0.20991 0.21580 Alpha virt. eigenvalues -- 0.21934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134786 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.134663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.204825 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884501 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884469 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.889221 0.000000 0.000000 0.000000 8 H 0.000000 0.886789 0.000000 0.000000 9 H 0.000000 0.000000 0.889110 0.000000 10 H 0.000000 0.000000 0.000000 0.886823 Mulliken atomic charges: 1 1 C -0.134786 2 C -0.134663 3 C -0.204813 4 C -0.204825 5 H 0.115499 6 H 0.115531 7 H 0.110779 8 H 0.113211 9 H 0.110890 10 H 0.113177 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019288 2 C -0.019132 3 C 0.019178 4 C 0.019242 5 H 0.000000 6 H 0.000000 7 H 0.000000 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 0.001856190 0.000000000 -0.117682983 2 6 0.001881229 0.000000000 0.117530544 3 6 0.001551992 0.000000000 0.008047143 4 6 0.001620017 0.000000000 -0.008054908 5 1 -0.004811001 0.000000000 -0.001190975 6 1 -0.004808051 0.000000000 0.001251247 7 1 0.002826499 0.000000000 -0.002031054 8 1 -0.001461926 0.000000000 0.001002310 9 1 0.002858859 0.000000000 0.002247282 10 1 -0.001513809 0.000000000 -0.001118606 ------------------------------------------------------------------- Cartesian Forces: Max 0.117682983 RMS 0.030488051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.125800189 RMS 0.023144493 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= 5.13292637D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06247698 RMS(Int)= 0.00334164 Iteration 2 RMS(Cart)= 0.00523855 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54016 0.12580 0.00000 0.21829 0.21829 2.75846 R2 2.53554 0.00652 0.00000 0.00930 0.00930 2.54484 R3 2.09001 0.00483 0.00000 0.01368 0.01368 2.10369 R4 2.53549 0.00653 0.00000 0.00933 0.00933 2.54482 R5 2.08992 0.00485 0.00000 0.01375 0.01375 2.10367 R6 2.08155 -0.00233 0.00000 -0.00880 -0.00880 2.07275 R7 2.07592 -0.00171 0.00000 -0.00432 -0.00432 2.07160 R8 2.08207 -0.00255 0.00000 -0.00945 -0.00945 2.07262 R9 2.07620 -0.00180 0.00000 -0.00459 -0.00459 2.07161 A1 2.21165 0.00432 0.00000 0.00709 0.00709 2.21873 A2 2.04018 -0.00333 0.00000 -0.01320 -0.01320 2.02698 A3 2.03135 -0.00100 0.00000 0.00611 0.00611 2.03747 A4 2.21155 0.00434 0.00000 0.00720 0.00720 2.21875 A5 2.03979 -0.00328 0.00000 -0.01289 -0.01289 2.02689 A6 2.03185 -0.00107 0.00000 0.00569 0.00569 2.03754 A7 2.09934 0.00327 0.00000 0.02106 0.02106 2.12039 A8 2.15839 -0.00116 0.00000 -0.01135 -0.01135 2.14704 A9 2.02546 -0.00210 0.00000 -0.00971 -0.00971 2.01575 A10 2.09965 0.00322 0.00000 0.02076 0.02076 2.12041 A11 2.15742 -0.00104 0.00000 -0.01065 -0.01065 2.14678 A12 2.02611 -0.00217 0.00000 -0.01012 -0.01012 2.01600 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.125800 0.000450 NO RMS Force 0.023144 0.000300 NO Maximum Displacement 0.129319 0.001800 NO RMS Displacement 0.067616 0.001200 NO Predicted change in Energy=-1.440958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001329 0.000000 -0.057820 2 6 0 0.001283 0.000000 1.401891 3 6 0 1.074980 0.000000 2.214707 4 6 0 1.075095 0.000000 -0.870562 5 1 0 -0.998039 0.000000 -0.548258 6 1 0 -0.998152 0.000000 1.892174 7 1 0 0.967242 0.000000 3.306256 8 1 0 2.106047 0.000000 1.842345 9 1 0 0.967465 0.000000 -1.962051 10 1 0 2.106039 0.000000 -0.497846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459712 0.000000 3 C 2.513386 1.346660 0.000000 4 C 1.346671 2.513387 3.085269 0.000000 5 H 1.113222 2.191284 3.454183 2.098038 0.000000 6 H 2.191219 1.113216 2.098072 3.454138 2.440432 7 H 3.500000 2.135341 1.096854 4.178211 4.326616 8 H 2.835572 2.150356 1.096244 2.902194 3.917950 9 H 2.135302 3.499945 4.178141 1.096783 2.421160 10 H 2.150216 2.835313 2.901900 1.096250 3.104487 6 7 8 9 10 6 H 0.000000 7 H 2.421239 0.000000 8 H 3.104599 1.854701 0.000000 9 H 4.326512 5.268307 3.971121 0.000000 10 H 3.917678 3.970901 2.340191 1.854791 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 -0.896105 -0.227714 0.000000 2 6 0 0.000000 0.924568 0.000000 3 6 0 1.346546 0.907021 0.000000 4 6 0 -0.547460 -1.528471 0.000000 5 1 0 -1.986064 -0.001323 0.000000 6 1 0 -0.487933 1.925153 0.000000 7 1 0 1.931620 1.834801 0.000000 8 1 0 1.931841 -0.019899 0.000000 9 1 0 -1.302503 -2.323985 0.000000 10 1 0 0.495154 -1.867173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1436248 5.6375719 4.4508356 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 56.3554552373 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') 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= 0.745D+00 DiagD=T ESCF= 63.608435 Diff= 0.593D+02 RMSDP= 0.302D+00. It= 2 PL= 0.177D+00 DiagD=T ESCF= 5.881287 Diff=-0.577D+02 RMSDP= 0.355D-01. It= 3 PL= 0.929D-01 DiagD=T ESCF= 1.937533 Diff=-0.394D+01 RMSDP= 0.233D-01. It= 4 PL= 0.550D-02 DiagD=F ESCF= 0.775452 Diff=-0.116D+01 RMSDP= 0.322D-02. It= 5 PL= 0.231D-02 DiagD=F ESCF= 1.368127 Diff= 0.593D+00 RMSDP= 0.871D-03. It= 6 PL= 0.890D-03 DiagD=F ESCF= 1.365770 Diff=-0.236D-02 RMSDP= 0.445D-03. It= 7 PL= 0.804D-04 DiagD=F ESCF= 1.365318 Diff=-0.451D-03 RMSDP= 0.296D-04. It= 8 PL= 0.364D-04 DiagD=F ESCF= 1.365488 Diff= 0.170D-03 RMSDP= 0.755D-05. It= 9 PL= 0.170D-04 DiagD=F ESCF= 1.365488 Diff=-0.195D-06 RMSDP= 0.397D-05. It= 10 PL= 0.143D-05 DiagD=F ESCF= 1.365488 Diff=-0.367D-07 RMSDP= 0.520D-06. It= 11 PL= 0.557D-06 DiagD=F ESCF= 1.365488 Diff= 0.160D-07 RMSDP= 0.139D-06. It= 12 PL= 0.248D-06 DiagD=F ESCF= 1.365488 Diff=-0.611D-10 RMSDP= 0.837D-07. Energy= 0.050181743091 NIter= 13. Dipole moment= 0.006581 -0.005086 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007931084 0.000000000 -0.001933814 2 6 0.007932411 0.000000000 0.001913473 3 6 -0.010884998 0.000000000 -0.014920695 4 6 -0.010888738 0.000000000 0.014993037 5 1 0.002431478 0.000000000 0.006949202 6 1 0.002433456 0.000000000 -0.006937396 7 1 0.000166035 0.000000000 -0.000004013 8 1 0.000349031 0.000000000 -0.000245640 9 1 0.000172310 0.000000000 -0.000037476 10 1 0.000357930 0.000000000 0.000223322 ------------------------------------------------------------------- Cartesian Forces: Max 0.014993037 RMS 0.005556869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020194271 RMS 0.006637816 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 0.5502950E-02 0.9241270E-02 0.5954755 Update second derivatives using D2CorL and points 1 2 Trust test= 7.08D-01 RLast= 2.24D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 2.12692919D-04. Quartic linear search produced a step of -0.18449. Iteration 1 RMS(Cart)= 0.03363794 RMS(Int)= 0.00014617 Iteration 2 RMS(Cart)= 0.00019011 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75846 -0.02019 -0.04027 0.01298 -0.02729 2.73117 R2 2.54484 -0.01742 -0.00171 -0.01810 -0.01981 2.52503 R3 2.10369 -0.00524 -0.00252 -0.00846 -0.01098 2.09270 R4 2.54482 -0.01742 -0.00172 -0.01810 -0.01982 2.52500 R5 2.10367 -0.00524 -0.00254 -0.00844 -0.01098 2.09270 R6 2.07275 -0.00002 0.00162 -0.00054 0.00108 2.07384 R7 2.07160 0.00041 0.00080 -0.00001 0.00078 2.07239 R8 2.07262 0.00002 0.00174 -0.00055 0.00120 2.07381 R9 2.07161 0.00041 0.00085 -0.00004 0.00080 2.07241 A1 2.21873 -0.00667 -0.00131 -0.01494 -0.01625 2.20248 A2 2.02698 -0.00210 0.00244 -0.01468 -0.01224 2.01474 A3 2.03747 0.00877 -0.00113 0.02962 0.02849 2.06596 A4 2.21875 -0.00667 -0.00133 -0.01494 -0.01627 2.20248 A5 2.02689 -0.00209 0.00238 -0.01461 -0.01223 2.01466 A6 2.03754 0.00876 -0.00105 0.02955 0.02850 2.06604 A7 2.12039 0.00031 -0.00388 0.00192 -0.00196 2.11843 A8 2.14704 -0.00027 0.00209 -0.00013 0.00196 2.14901 A9 2.01575 -0.00004 0.00179 -0.00179 0.00000 2.01575 A10 2.12041 0.00030 -0.00383 0.00189 -0.00194 2.11848 A11 2.14678 -0.00024 0.00196 0.00003 0.00199 2.14877 A12 2.01600 -0.00006 0.00187 -0.00192 -0.00005 2.01594 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020194 0.000450 NO RMS Force 0.006638 0.000300 NO Maximum Displacement 0.086590 0.001800 NO RMS Displacement 0.033623 0.001200 NO Predicted change in Energy=-9.832105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003408 0.000000 -0.050588 2 6 0 -0.003461 0.000000 1.394683 3 6 0 1.074850 0.000000 2.183737 4 6 0 1.074967 0.000000 -0.839578 5 1 0 -1.003452 0.000000 -0.526263 6 1 0 -1.003575 0.000000 1.870204 7 1 0 0.982684 0.000000 3.277287 8 1 0 2.100875 0.000000 1.796524 9 1 0 0.982922 0.000000 -1.933127 10 1 0 2.100886 0.000000 -0.452044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445271 0.000000 3 C 2.480897 1.336174 0.000000 4 C 1.336188 2.480913 3.023315 0.000000 5 H 1.107410 2.165645 3.415179 2.101902 0.000000 6 H 2.165589 1.107407 2.101941 3.415151 2.396467 7 H 3.470897 2.125248 1.097427 4.117899 4.290890 8 H 2.799969 2.142360 1.096660 2.828696 3.877137 9 H 2.125276 3.470917 4.117890 1.097416 2.434121 10 H 2.142247 2.799763 2.828443 1.096674 3.105226 6 7 8 9 10 6 H 0.000000 7 H 2.434155 0.000000 8 H 3.105325 1.855536 0.000000 9 H 4.290862 5.210414 3.893599 0.000000 10 H 3.876921 3.893364 2.248567 1.855654 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 -0.895749 -0.213399 0.000000 2 6 0 0.000000 0.920815 0.000000 3 6 0 1.335270 0.871683 0.000000 4 6 0 -0.538513 -1.500947 0.000000 5 1 0 -1.975365 0.033148 0.000000 6 1 0 -0.490112 1.913861 0.000000 7 1 0 1.940734 1.786975 0.000000 8 1 0 1.900449 -0.068124 0.000000 9 1 0 -1.288536 -2.302063 0.000000 10 1 0 0.506778 -1.832701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0108182 5.8426878 4.5714571 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 56.8264093467 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') 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= 4.984733 Diff= 0.648D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.585781 Diff=-0.340D+01 RMSDP= 0.721D-02. It= 3 PL= 0.137D-01 DiagD=F ESCF= 1.353044 Diff=-0.233D+00 RMSDP= 0.296D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 1.324365 Diff=-0.287D-01 RMSDP= 0.200D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 1.332111 Diff= 0.775D-02 RMSDP= 0.792D-04. It= 6 PL= 0.249D-03 DiagD=F ESCF= 1.332091 Diff=-0.199D-04 RMSDP= 0.586D-04. It= 7 PL= 0.185D-04 DiagD=F ESCF= 1.332083 Diff=-0.747D-05 RMSDP= 0.346D-05. It= 8 PL= 0.771D-05 DiagD=F ESCF= 1.332087 Diff= 0.311D-05 RMSDP= 0.153D-05. It= 9 PL= 0.329D-05 DiagD=F ESCF= 1.332087 Diff=-0.655D-08 RMSDP= 0.134D-05. It= 10 PL= 0.334D-06 DiagD=F ESCF= 1.332087 Diff=-0.334D-08 RMSDP= 0.604D-07. Energy= 0.048954238262 NIter= 11. Dipole moment= 0.011295 -0.008911 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523355 0.000000000 -0.004611497 2 6 -0.000527082 0.000000000 0.004582001 3 6 -0.000714608 0.000000000 -0.001994356 4 6 -0.000717670 0.000000000 0.002036332 5 1 -0.000175464 0.000000000 0.002549819 6 1 -0.000172324 0.000000000 -0.002539765 7 1 0.000866328 0.000000000 0.000294691 8 1 0.000544953 0.000000000 0.000189641 9 1 0.000872466 0.000000000 -0.000294612 10 1 0.000546755 0.000000000 -0.000212254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611497 RMS 0.001498187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003393828 RMS 0.001164302 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 -0.4631546E-03 0.5173367E-03 0.8952672 Update second derivatives using D2CorL and points 2 3 Trust test= 1.25D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 4.13850238D-05. Quartic linear search produced a step of 0.16109. Iteration 1 RMS(Cart)= 0.01738198 RMS(Int)= 0.00010124 Iteration 2 RMS(Cart)= 0.00012409 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 2.73117 0.00053 -0.00440 0.00586 0.00146 2.73263 R2 2.52503 -0.00034 -0.00319 0.00457 0.00138 2.52641 R3 2.09270 -0.00094 -0.00177 -0.00161 -0.00338 2.08932 R4 2.52500 -0.00033 -0.00319 0.00459 0.00140 2.52640 R5 2.09270 -0.00093 -0.00177 -0.00160 -0.00337 2.08932 R6 2.07384 0.00022 0.00017 0.00121 0.00139 2.07522 R7 2.07239 0.00044 0.00013 0.00180 0.00193 2.07432 R8 2.07381 0.00022 0.00019 0.00120 0.00140 2.07521 R9 2.07241 0.00044 0.00013 0.00178 0.00191 2.07432 A1 2.20248 -0.00181 -0.00262 -0.00658 -0.00920 2.19329 A2 2.01474 -0.00158 -0.00197 -0.01303 -0.01500 1.99974 A3 2.06596 0.00339 0.00459 0.01961 0.02420 2.09016 A4 2.20248 -0.00181 -0.00262 -0.00657 -0.00919 2.19329 A5 2.01466 -0.00157 -0.00197 -0.01296 -0.01494 1.99973 A6 2.06604 0.00338 0.00459 0.01953 0.02412 2.09017 A7 2.11843 0.00097 -0.00032 0.00770 0.00738 2.12582 A8 2.14901 -0.00010 0.00032 0.00000 0.00031 2.14932 A9 2.01575 -0.00087 0.00000 -0.00770 -0.00770 2.00805 A10 2.11848 0.00097 -0.00031 0.00765 0.00734 2.12582 A11 2.14877 -0.00008 0.00032 0.00018 0.00050 2.14927 A12 2.01594 -0.00089 -0.00001 -0.00783 -0.00784 2.00810 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003394 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.036207 0.001800 NO RMS Displacement 0.017406 0.001200 NO Predicted change in Energy=-1.437985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010119 0.000000 -0.050976 2 6 0 -0.010189 0.000000 1.395070 3 6 0 1.075918 0.000000 2.174630 4 6 0 1.076069 0.000000 -0.830430 5 1 0 -1.015557 0.000000 -0.510865 6 1 0 -1.015677 0.000000 1.854848 7 1 0 1.001822 0.000000 3.270289 8 1 0 2.099424 0.000000 1.777971 9 1 0 1.002081 0.000000 -1.926089 10 1 0 2.099516 0.000000 -0.433611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446045 0.000000 3 C 2.476449 1.336916 0.000000 4 C 1.336919 2.476450 3.005061 0.000000 5 H 1.105623 2.154844 3.403844 2.115896 0.000000 6 H 2.154834 1.105623 2.115899 3.403839 2.365713 7 H 3.472006 2.130871 1.098161 4.101391 4.285667 8 H 2.791992 2.144080 1.097681 2.801966 3.865472 9 H 2.130868 3.472000 4.101384 1.098154 2.464492 10 H 2.144055 2.791940 2.801906 1.097684 3.116030 6 7 8 9 10 6 H 0.000000 7 H 2.464503 0.000000 8 H 3.116049 1.852496 0.000000 9 H 4.285654 5.196378 3.863188 0.000000 10 H 3.865420 3.863135 2.211582 1.852526 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 -0.900594 -0.207235 0.000000 2 6 0 0.000000 0.924126 0.000000 3 6 0 1.335257 0.857552 0.000000 4 6 0 -0.536283 -1.493560 0.000000 5 1 0 -1.973636 0.059191 0.000000 6 1 0 -0.500280 1.910088 0.000000 7 1 0 1.959703 1.760893 0.000000 8 1 0 1.888946 -0.090251 0.000000 9 1 0 -1.276582 -2.304670 0.000000 10 1 0 0.511567 -1.820547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7443786 5.9025593 4.5950842 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 56.8663287796 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') 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= 5.023089 Diff= 0.687D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.585600 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349742 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 1.320553 Diff=-0.292D-01 RMSDP= 0.205D-03. It= 5 PL= 0.579D-03 DiagD=F ESCF= 1.328444 Diff= 0.789D-02 RMSDP= 0.819D-04. It= 6 PL= 0.249D-03 DiagD=F ESCF= 1.328423 Diff=-0.209D-04 RMSDP= 0.607D-04. It= 7 PL= 0.185D-04 DiagD=F ESCF= 1.328415 Diff=-0.789D-05 RMSDP= 0.363D-05. It= 8 PL= 0.776D-05 DiagD=F ESCF= 1.328418 Diff= 0.326D-05 RMSDP= 0.163D-05. It= 9 PL= 0.335D-05 DiagD=F ESCF= 1.328418 Diff=-0.724D-08 RMSDP= 0.145D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.328418 Diff=-0.381D-08 RMSDP= 0.610D-07. Energy= 0.048819428528 NIter= 11. Dipole moment= 0.013117 -0.010438 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001752549 0.000000000 -0.004037599 2 6 0.001750418 0.000000000 0.004032776 3 6 -0.001930329 0.000000000 -0.000882744 4 6 -0.001932891 0.000000000 0.000894833 5 1 0.000218378 0.000000000 -0.000017387 6 1 0.000218661 0.000000000 0.000019037 7 1 0.000140208 0.000000000 -0.000368715 8 1 -0.000179860 0.000000000 0.000079415 9 1 0.000142487 0.000000000 0.000365432 10 1 -0.000179622 0.000000000 -0.000085048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037599 RMS 0.001267897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002879769 RMS 0.000802573 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 0.1794898E-04 0.1996653E-03 0.8989534E-01 Update second derivatives using D2CorL and points 3 4 Trust test= 9.37D-01 RLast= 4.53D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 5.46126431D-06. Quartic linear search produced a step of -0.03734. Iteration 1 RMS(Cart)= 0.00122880 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73263 0.00288 -0.00005 0.00487 0.00481 2.73744 R2 2.52641 -0.00229 -0.00005 -0.00328 -0.00333 2.52308 R3 2.08932 -0.00019 0.00013 -0.00081 -0.00068 2.08864 R4 2.52640 -0.00228 -0.00005 -0.00327 -0.00333 2.52308 R5 2.08932 -0.00019 0.00013 -0.00080 -0.00068 2.08865 R6 2.07522 -0.00038 -0.00005 -0.00084 -0.00089 2.07433 R7 2.07432 -0.00020 -0.00007 -0.00030 -0.00038 2.07394 R8 2.07521 -0.00037 -0.00005 -0.00084 -0.00089 2.07432 R9 2.07432 -0.00020 -0.00007 -0.00031 -0.00038 2.07394 A1 2.19329 0.00011 0.00034 -0.00065 -0.00030 2.19299 A2 1.99974 0.00006 0.00056 -0.00123 -0.00067 1.99907 A3 2.09016 -0.00017 -0.00090 0.00187 0.00097 2.09113 A4 2.19329 0.00011 0.00034 -0.00065 -0.00030 2.19299 A5 1.99973 0.00006 0.00056 -0.00121 -0.00065 1.99908 A6 2.09017 -0.00017 -0.00090 0.00186 0.00095 2.09112 A7 2.12582 0.00015 -0.00028 0.00165 0.00138 2.12719 A8 2.14932 -0.00007 -0.00001 -0.00044 -0.00045 2.14887 A9 2.00805 -0.00009 0.00029 -0.00122 -0.00093 2.00712 A10 2.12582 0.00015 -0.00027 0.00165 0.00137 2.12719 A11 2.14927 -0.00006 -0.00002 -0.00039 -0.00041 2.14886 A12 2.00810 -0.00009 0.00029 -0.00126 -0.00097 2.00714 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.002408 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-1.515982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009684 0.000000 -0.052248 2 6 0 -0.009758 0.000000 1.396344 3 6 0 1.075153 0.000000 2.174553 4 6 0 1.075311 0.000000 -0.830343 5 1 0 -1.015099 0.000000 -0.511320 6 1 0 -1.015220 0.000000 1.855314 7 1 0 1.002927 0.000000 3.269862 8 1 0 2.098175 0.000000 1.777197 9 1 0 1.003195 0.000000 -1.925655 10 1 0 2.098287 0.000000 -0.432868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448592 0.000000 3 C 2.476997 1.335156 0.000000 4 C 1.335158 2.476996 3.004895 0.000000 5 H 1.105263 2.156360 3.403390 2.114613 0.000000 6 H 2.156362 1.105264 2.114610 3.403392 2.366634 7 H 3.473010 2.129696 1.097688 4.100844 4.285997 8 H 2.791046 2.142063 1.097481 2.800984 3.863908 9 H 2.129689 3.473003 4.100839 1.097684 2.464518 10 H 2.142058 2.791034 2.800973 1.097481 3.114374 6 7 8 9 10 6 H 0.000000 7 H 2.464521 0.000000 8 H 3.114375 1.851382 0.000000 9 H 4.285992 5.195517 3.861359 0.000000 10 H 3.863898 3.861350 2.210066 1.851388 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 -0.900686 -0.209755 0.000000 2 6 0 0.000000 0.924786 0.000000 3 6 0 1.333566 0.859650 0.000000 4 6 0 -0.534775 -1.493793 0.000000 5 1 0 -1.973552 0.055888 0.000000 6 1 0 -0.502057 1.909441 0.000000 7 1 0 1.958072 1.762375 0.000000 8 1 0 1.887689 -0.087669 0.000000 9 1 0 -1.272327 -2.306767 0.000000 10 1 0 0.513542 -1.818597 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7780035 5.9003153 4.5953710 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 56.8795798028 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') 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= 5.018119 Diff= 0.682D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.584813 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349266 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 1.320091 Diff=-0.292D-01 RMSDP= 0.206D-03. It= 5 PL= 0.574D-03 DiagD=F ESCF= 1.327978 Diff= 0.789D-02 RMSDP= 0.825D-04. It= 6 PL= 0.247D-03 DiagD=F ESCF= 1.327957 Diff=-0.211D-04 RMSDP= 0.612D-04. It= 7 PL= 0.189D-04 DiagD=F ESCF= 1.327949 Diff=-0.798D-05 RMSDP= 0.366D-05. It= 8 PL= 0.798D-05 DiagD=F ESCF= 1.327952 Diff= 0.329D-05 RMSDP= 0.165D-05. It= 9 PL= 0.345D-05 DiagD=F ESCF= 1.327952 Diff=-0.741D-08 RMSDP= 0.148D-05. It= 10 PL= 0.312D-06 DiagD=F ESCF= 1.327952 Diff=-0.395D-08 RMSDP= 0.607D-07. Energy= 0.048802300349 NIter= 11. Dipole moment= 0.012811 -0.010169 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018330 0.000000000 -0.000775559 2 6 0.000016826 0.000000000 0.000775632 3 6 -0.000166411 0.000000000 0.000028413 4 6 -0.000169001 0.000000000 -0.000024154 5 1 -0.000013131 0.000000000 -0.000017554 6 1 -0.000013111 0.000000000 0.000017139 7 1 0.000064778 0.000000000 0.000015273 8 1 0.000097762 0.000000000 0.000032517 9 1 0.000065666 0.000000000 -0.000018244 10 1 0.000098292 0.000000000 -0.000033464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775632 RMS 0.000207588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000868975 RMS 0.000166175 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 -0.3934412E-05 0.6879286E-05 0.5719216 Update second derivatives using D2CorL and points 4 5 Trust test= 1.13D+00 RLast= 7.55D-03 DXMaxT set to 3.00D-01 RFO step: Lambda= 2.46235626D-07. Quartic linear search produced a step of 0.14909. Iteration 1 RMS(Cart)= 0.00082871 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73744 0.00087 0.00072 0.00114 0.00186 2.73930 R2 2.52308 0.00004 -0.00050 0.00039 -0.00011 2.52297 R3 2.08864 0.00002 -0.00010 0.00005 -0.00005 2.08859 R4 2.52308 0.00004 -0.00050 0.00039 -0.00011 2.52297 R5 2.08865 0.00002 -0.00010 0.00005 -0.00005 2.08859 R6 2.07433 0.00001 -0.00013 0.00017 0.00004 2.07437 R7 2.07394 0.00008 -0.00006 0.00040 0.00034 2.07428 R8 2.07432 0.00001 -0.00013 0.00018 0.00005 2.07437 R9 2.07394 0.00008 -0.00006 0.00040 0.00034 2.07428 A1 2.19299 0.00010 -0.00005 0.00028 0.00023 2.19322 A2 1.99907 -0.00004 -0.00010 -0.00035 -0.00045 1.99863 A3 2.09113 -0.00006 0.00014 0.00007 0.00021 2.09134 A4 2.19299 0.00010 -0.00005 0.00028 0.00023 2.19322 A5 1.99908 -0.00004 -0.00010 -0.00035 -0.00045 1.99863 A6 2.09112 -0.00006 0.00014 0.00007 0.00022 2.09134 A7 2.12719 0.00005 0.00021 0.00027 0.00048 2.12767 A8 2.14887 0.00005 -0.00007 0.00038 0.00031 2.14918 A9 2.00712 -0.00009 -0.00014 -0.00065 -0.00079 2.00633 A10 2.12719 0.00005 0.00020 0.00028 0.00048 2.12767 A11 2.14886 0.00005 -0.00006 0.00038 0.00032 2.14918 A12 2.00714 -0.00009 -0.00014 -0.00066 -0.00081 2.00633 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.002295 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-9.678508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009642 0.000000 -0.052737 2 6 0 -0.009717 0.000000 1.396837 3 6 0 1.074967 0.000000 2.175266 4 6 0 1.075124 0.000000 -0.831052 5 1 0 -1.015238 0.000000 -0.511349 6 1 0 -1.015361 0.000000 1.855345 7 1 0 1.003009 0.000000 3.270613 8 1 0 2.098375 0.000000 1.778405 9 1 0 1.003281 0.000000 -1.926409 10 1 0 2.098490 0.000000 -0.434083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449575 0.000000 3 C 2.477978 1.335100 0.000000 4 C 1.335100 2.477977 3.006318 0.000000 5 H 1.105236 2.156906 3.403947 2.114669 0.000000 6 H 2.156907 1.105237 2.114668 3.403947 2.366694 7 H 3.474208 2.129942 1.097709 4.102299 4.286789 8 H 2.792278 2.142346 1.097662 2.802910 3.864913 9 H 2.129943 3.474209 4.102301 1.097710 2.465119 10 H 2.142346 2.792277 2.802909 1.097662 3.114687 6 7 8 9 10 6 H 0.000000 7 H 2.465117 0.000000 8 H 3.114686 1.851084 0.000000 9 H 4.286791 5.197022 3.863272 0.000000 10 H 3.864913 3.863270 2.212487 1.851086 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 -0.900835 -0.210561 0.000000 2 6 0 0.000000 0.925116 0.000000 3 6 0 1.333552 0.860835 0.000000 4 6 0 -0.534718 -1.494481 0.000000 5 1 0 -1.973664 0.055118 0.000000 6 1 0 -0.502887 1.909317 0.000000 7 1 0 1.957924 1.763677 0.000000 8 1 0 1.888668 -0.086111 0.000000 9 1 0 -1.271754 -2.307958 0.000000 10 1 0 0.513722 -1.819497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7810054 5.8946841 4.5921010 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 56.8671428005 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') 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= 5.020189 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584962 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349250 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 1.320061 Diff=-0.292D-01 RMSDP= 0.205D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 1.327954 Diff= 0.789D-02 RMSDP= 0.816D-04. It= 6 PL= 0.248D-03 DiagD=F ESCF= 1.327934 Diff=-0.208D-04 RMSDP= 0.603D-04. It= 7 PL= 0.190D-04 DiagD=F ESCF= 1.327926 Diff=-0.782D-05 RMSDP= 0.359D-05. It= 8 PL= 0.800D-05 DiagD=F ESCF= 1.327929 Diff= 0.323D-05 RMSDP= 0.162D-05. It= 9 PL= 0.346D-05 DiagD=F ESCF= 1.327929 Diff=-0.715D-08 RMSDP= 0.144D-05. It= 10 PL= 0.321D-06 DiagD=F ESCF= 1.327929 Diff=-0.378D-08 RMSDP= 0.600D-07. Energy= 0.048801446722 NIter= 11. Dipole moment= 0.012782 -0.010139 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050117 0.000000000 0.000055408 2 6 0.000050003 0.000000000 -0.000055051 3 6 -0.000024083 0.000000000 -0.000068969 4 6 -0.000024344 0.000000000 0.000067816 5 1 -0.000002286 0.000000000 -0.000005646 6 1 -0.000002237 0.000000000 0.000005422 7 1 0.000004955 0.000000000 -0.000002138 8 1 -0.000028636 0.000000000 0.000013292 9 1 0.000005142 0.000000000 0.000003293 10 1 -0.000028630 0.000000000 -0.000013428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068969 RMS 0.000028152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107443 RMS 0.000030969 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 0.2267957E-06 0.4270180E-06 0.5311152 Update second derivatives using D2CorL and points 5 6 Trust test= 8.82D-01 RLast= 2.50D-03 DXMaxT set to 3.00D-01 RFO step: Lambda= 4.19613887D-09. Quartic linear search produced a step of -0.10499. Iteration 1 RMS(Cart)= 0.00022040 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73930 -0.00011 -0.00020 0.00004 -0.00015 2.73914 R2 2.52297 -0.00007 0.00001 -0.00008 -0.00007 2.52291 R3 2.08859 0.00000 0.00001 0.00002 0.00002 2.08862 R4 2.52297 -0.00007 0.00001 -0.00008 -0.00007 2.52291 R5 2.08859 0.00000 0.00001 0.00002 0.00002 2.08862 R6 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R7 2.07428 -0.00003 -0.00004 -0.00005 -0.00008 2.07420 R8 2.07437 0.00000 -0.00001 0.00000 0.00000 2.07437 R9 2.07428 -0.00003 -0.00004 -0.00005 -0.00008 2.07420 A1 2.19322 -0.00004 -0.00002 -0.00010 -0.00012 2.19310 A2 1.99863 0.00002 0.00005 0.00005 0.00010 1.99873 A3 2.09134 0.00001 -0.00002 0.00004 0.00002 2.09136 A4 2.19322 -0.00004 -0.00002 -0.00010 -0.00012 2.19310 A5 1.99863 0.00002 0.00005 0.00005 0.00010 1.99873 A6 2.09134 0.00002 -0.00002 0.00005 0.00002 2.09136 A7 2.12767 0.00001 -0.00005 0.00007 0.00002 2.12770 A8 2.14918 0.00000 -0.00003 0.00003 0.00000 2.14919 A9 2.00633 0.00000 0.00008 -0.00011 -0.00002 2.00630 A10 2.12767 0.00001 -0.00005 0.00007 0.00002 2.12769 A11 2.14918 0.00000 -0.00003 0.00004 0.00000 2.14919 A12 2.00633 0.00000 0.00008 -0.00011 -0.00003 2.00630 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.337765D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4496 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3351 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1052 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3351 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.1052 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0977 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.6622 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.5128 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8249 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.6623 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.5129 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.8248 -DE/DX = 0.0 ! ! A7 A(2,3,7) 121.9067 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.1392 -DE/DX = 0.0 ! ! A9 A(7,3,8) 114.9541 -DE/DX = 0.0 ! ! A10 A(1,4,9) 121.9066 -DE/DX = 0.0 ! ! A11 A(1,4,10) 123.1392 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.9542 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,10) 0.0 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009642 0.000000 -0.052737 2 6 0 -0.009717 0.000000 1.396837 3 6 0 1.074967 0.000000 2.175266 4 6 0 1.075124 0.000000 -0.831052 5 1 0 -1.015238 0.000000 -0.511349 6 1 0 -1.015361 0.000000 1.855345 7 1 0 1.003009 0.000000 3.270613 8 1 0 2.098375 0.000000 1.778405 9 1 0 1.003281 0.000000 -1.926409 10 1 0 2.098490 0.000000 -0.434083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449575 0.000000 3 C 2.477978 1.335100 0.000000 4 C 1.335100 2.477977 3.006318 0.000000 5 H 1.105236 2.156906 3.403947 2.114669 0.000000 6 H 2.156907 1.105237 2.114668 3.403947 2.366694 7 H 3.474208 2.129942 1.097709 4.102299 4.286789 8 H 2.792278 2.142346 1.097662 2.802910 3.864913 9 H 2.129943 3.474209 4.102301 1.097710 2.465119 10 H 2.142346 2.792277 2.802909 1.097662 3.114687 6 7 8 9 10 6 H 0.000000 7 H 2.465117 0.000000 8 H 3.114686 1.851084 0.000000 9 H 4.286791 5.197022 3.863272 0.000000 10 H 3.864913 3.863270 2.212487 1.851086 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 -0.900835 -0.210561 0.000000 2 6 0 0.000000 0.925116 0.000000 3 6 0 1.333552 0.860835 0.000000 4 6 0 -0.534718 -1.494481 0.000000 5 1 0 -1.973664 0.055118 0.000000 6 1 0 -0.502887 1.909317 0.000000 7 1 0 1.957924 1.763677 0.000000 8 1 0 1.888668 -0.086111 0.000000 9 1 0 -1.271754 -2.307958 0.000000 10 1 0 0.513722 -1.819497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7810054 5.8946841 4.5921010 ********************************************************************** 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 -1.12526 -0.88834 -0.70106 -0.61966 Alpha occ. eigenvalues -- -0.55138 -0.51395 -0.44832 -0.44169 -0.43753 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08500 0.14488 0.14522 0.15731 Alpha virt. eigenvalues -- 0.16929 0.18711 0.18933 0.20811 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136333 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207968 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207968 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880345 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880345 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887333 0.000000 0.000000 0.000000 8 H 0.000000 0.888020 0.000000 0.000000 9 H 0.000000 0.000000 0.887333 0.000000 10 H 0.000000 0.000000 0.000000 0.888020 Mulliken atomic charges: 1 1 C -0.136333 2 C -0.136333 3 C -0.207968 4 C -0.207968 5 H 0.119655 6 H 0.119655 7 H 0.112667 8 H 0.111980 9 H 0.112667 10 H 0.111980 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016679 2 C -0.016679 3 C 0.016678 4 C 0.016679 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,1,B4,4,A3,2,D2,0 H,2,B5,1,A4,4,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,4,B8,1,A7,2,D6,0 H,4,B9,1,A8,2,D7,0 Variables: B1=1.44957458 B2=1.33509985 B3=1.33509982 B4=1.10523634 B5=1.10523661 B6=1.09770851 B7=1.09766232 B8=1.09771022 B9=1.09766226 A1=125.66229411 A2=125.66224021 A3=119.82494261 A4=114.51288349 A5=121.90669268 A6=123.13922582 A7=121.90662995 A8=123.13920457 D1=0. D2=180. D3=180. D4=180. D5=0. D6=180. D7=0. 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|20-Mar-2011|0||# opt am1 geom=c onnectivity||Cis butadiene optimisation||0,1|C,-0.0096419556,0.,-0.052 7374029|C,-0.0097174891,0.,1.3968371789|C,1.0749670229,0.,2.1752658053 |C,1.0751243773,0.,-0.8310519433|H,-1.015237768,0.,-0.5113488143|H,-1. 0153608074,0.,1.8553450667|H,1.0030092896,0.,3.2706132692|H,2.09837493 64,0.,1.7784046168|H,1.0032805158,0.,-1.9264085869|H,2.098490358,0.,-0 .4340827789||Version=IA32W-G03RevE.01|State=1-A'|HF=0.0488014|RMSD=0.0 00e+000|RMSF=2.815e-005|Thermal=0.|Dipole=0.0163147,0.,0.0000004|PG=CS [SG(C4H6)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 26 minutes 1.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 10:50:16 2011.