Entering Link 1 = C:\G09W\l1.exe PID= 2428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cis Bu tadiene\Input\Cis Butadiene\cis butadiene opt 1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ cis_butadiene_opt1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53267 1.35265 -0.13178 H -1.80216 1.81396 -1.05886 C -1.16394 2.12031 0.9224 H -1.14137 3.18615 0.83084 H -0.89445 1.659 1.84948 C -1.56515 -0.18136 0. H -1.85713 -0.78222 -0.83583 C -1.2252 -0.77287 1.17094 H -1.24777 -1.83871 1.26251 H -0.93322 -0.172 2.00677 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) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532669 1.352652 -0.131781 2 1 0 -1.802158 1.813963 -1.058857 3 6 0 -1.163940 2.120315 0.922401 4 1 0 -1.141373 3.186151 0.830838 5 1 0 -0.894452 1.659004 1.849476 6 6 0 -1.565149 -0.181355 0.000000 7 1 0 -1.857127 -0.782223 -0.835827 8 6 0 -1.225198 -0.772870 1.170944 9 1 0 -1.247765 -1.838706 1.262507 10 1 0 -0.933220 -0.172002 2.006772 --------------------------------------------------------------------- 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 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 H 2.271265 2.606327 3.463611 4.363264 3.754622 8 C 2.511867 3.463611 2.904487 3.974487 2.546333 9 H 3.494278 4.363264 3.974487 5.044487 3.564175 10 H 2.693941 3.754622 2.546333 3.564175 1.838159 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 2.427032 1.070000 0.000000 10 H 2.103938 3.050630 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 0.624504 2 1 0 0.000000 1.303164 1.552209 3 6 0 0.000000 1.452243 -0.546441 4 1 0 0.000000 2.522243 -0.546441 5 1 0 0.000000 0.919080 -1.474146 6 6 0 0.000000 -0.770000 0.624504 7 1 0 0.000000 -1.303164 1.552209 8 6 0 0.000000 -1.452243 -0.546441 9 1 0 0.000000 -2.522243 -0.546441 10 1 0 0.000000 -0.919080 -1.474146 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1802166 6.1040144 4.6304085 Standard basis: VSTO-6G (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. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0769988305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632746125265E-01 A.U. after 11 cycles Convg = 0.2910D-08 -V/T = 1.0019 ********************************************************************** 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 -- -1.31327 -1.12289 -0.87859 -0.71365 -0.62562 Alpha occ. eigenvalues -- -0.54506 -0.51633 -0.45686 -0.44343 -0.42841 Alpha occ. eigenvalues -- -0.34556 Alpha virt. eigenvalues -- 0.01870 0.07541 0.13900 0.15428 0.16415 Alpha virt. eigenvalues -- 0.17268 0.18750 0.19467 0.20378 0.20875 Alpha virt. eigenvalues -- 0.21777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138595 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217910 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138595 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 0.872909 0.000000 0.000000 0.000000 8 C 0.000000 4.217910 0.000000 0.000000 9 H 0.000000 0.000000 0.885173 0.000000 10 H 0.000000 0.000000 0.000000 0.885413 Mulliken atomic charges: 1 1 C -0.138595 2 H 0.127091 3 C -0.217910 4 H 0.114827 5 H 0.114587 6 C -0.138595 7 H 0.127091 8 C -0.217910 9 H 0.114827 10 H 0.114587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011504 3 C 0.011504 6 C -0.011504 8 C 0.011504 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0032 Tot= 0.0032 N-N= 7.007699883048D+01 E-N=-9.110789783406D+01 KE=-3.414021600438D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010780618 -0.053410332 0.042441761 2 1 -0.006007304 0.000014628 -0.019092832 3 6 -0.014097108 -0.027816912 -0.040537808 4 1 0.001709362 0.019257121 0.002482125 5 1 0.006329193 0.001254042 0.019921410 6 6 0.013168385 0.059363051 0.032753782 7 1 -0.006071491 -0.003016910 -0.018832403 8 6 -0.013062098 0.021066272 -0.044737196 9 1 0.000907667 -0.018606637 0.005734872 10 1 0.006342778 0.001895679 0.019866289 ------------------------------------------------------------------- Cartesian Forces: Max 0.059363051 RMS 0.023951408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060938583 RMS 0.016253265 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80345798D-02 EMin= 2.36824201D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.11983811 RMS(Int)= 0.00581199 Iteration 2 RMS(Cart)= 0.00798602 RMS(Int)= 0.00002572 Iteration 3 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01806 0.00000 0.04344 0.04344 2.06545 R2 2.56096 -0.01989 0.00000 -0.03376 -0.03376 2.52719 R3 2.91018 -0.06094 0.00000 -0.18734 -0.18734 2.72284 R4 2.02201 0.01901 0.00000 0.04572 0.04572 2.06772 R5 2.02201 0.01831 0.00000 0.04405 0.04405 2.06606 R6 2.02201 0.01806 0.00000 0.04344 0.04344 2.06545 R7 2.56096 -0.01989 0.00000 -0.03376 -0.03376 2.52719 R8 2.02201 0.01901 0.00000 0.04572 0.04572 2.06772 R9 2.02201 0.01831 0.00000 0.04405 0.04405 2.06606 A1 2.09241 -0.00223 0.00000 0.00216 0.00216 2.09457 A2 2.09241 -0.01967 0.00000 -0.08716 -0.08716 2.00526 A3 2.09836 0.02189 0.00000 0.08500 0.08500 2.18336 A4 2.09836 -0.00101 0.00000 -0.00520 -0.00520 2.09316 A5 2.09241 0.01077 0.00000 0.05517 0.05517 2.14758 A6 2.09241 -0.00976 0.00000 -0.04997 -0.04997 2.04244 A7 2.09241 -0.01967 0.00000 -0.08716 -0.08716 2.00526 A8 2.09836 0.02189 0.00000 0.08500 0.08500 2.18336 A9 2.09241 -0.00223 0.00000 0.00216 0.00216 2.09457 A10 2.09836 -0.00101 0.00000 -0.00520 -0.00520 2.09316 A11 2.09241 0.01077 0.00000 0.05517 0.05517 2.14758 A12 2.09241 -0.00976 0.00000 -0.04997 -0.04997 2.04244 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.060939 0.000450 NO RMS Force 0.016253 0.000300 NO Maximum Displacement 0.317475 0.001800 NO RMS Displacement 0.123869 0.001200 NO Predicted change in Energy=-1.525959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515220 1.307873 -0.069471 2 1 0 -1.805540 1.691574 -1.050855 3 6 0 -1.167894 2.156099 0.904354 4 1 0 -1.174736 3.234189 0.717457 5 1 0 -0.869410 1.827005 1.903320 6 6 0 -1.545609 -0.127383 0.053827 7 1 0 -1.855335 -0.660229 -0.848820 8 6 0 -1.230717 -0.811009 1.159248 9 1 0 -1.283526 -1.903925 1.158855 10 1 0 -0.915065 -0.329266 2.088558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092990 0.000000 3 C 1.337332 2.108369 0.000000 4 H 2.108525 2.429919 1.094191 0.000000 5 H 2.139736 3.101908 1.093311 1.865385 0.000000 6 C 1.440863 2.143943 2.465838 3.446465 2.774437 7 H 2.143943 2.360990 3.387905 4.252403 3.838314 8 C 2.465838 3.387905 2.978699 4.069636 2.764652 9 H 3.446465 4.252403 4.069636 5.158186 3.826951 10 H 2.774437 3.838314 2.764652 3.826951 2.164694 6 7 8 9 10 6 C 0.000000 7 H 1.092990 0.000000 8 C 1.337332 2.108369 0.000000 9 H 2.108525 2.429919 1.094191 0.000000 10 H 2.139736 3.101908 1.093311 1.865385 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 0.720431 0.578543 2 1 0 0.000000 1.180495 1.569990 3 6 0 0.000000 1.489350 -0.515634 4 1 0 0.000000 2.579093 -0.417075 5 1 0 0.000000 1.082347 -1.530364 6 6 0 0.000000 -0.720431 0.578543 7 1 0 0.000000 -1.180495 1.569990 8 6 0 0.000000 -1.489350 -0.515634 9 1 0 0.000000 -2.579093 -0.417075 10 1 0 0.000000 -1.082347 -1.530364 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6754721 5.9971270 4.6487195 Standard basis: VSTO-6G (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. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1897966793 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494055566620E-01 A.U. after 11 cycles Convg = 0.1339D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002569322 0.004343676 0.007499620 2 1 -0.002184595 0.003209626 -0.007434109 3 6 -0.002006926 -0.001193389 -0.006194985 4 1 0.001072123 0.003367670 0.002891194 5 1 0.000779148 0.001091408 0.002308857 6 6 0.002411597 -0.003105628 0.008139564 7 1 -0.002344346 -0.004335331 -0.006785947 8 6 -0.001977359 0.000203063 -0.006314949 9 1 0.000940105 -0.002867515 0.003426838 10 1 0.000740931 -0.000713580 0.002463917 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139564 RMS 0.003863175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010861255 RMS 0.003311219 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.53D-02 R= 9.09D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01516 0.01516 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15386 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16503 0.21442 0.22000 Eigenvalues --- 0.34048 0.35108 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38766 0.53930 0.547761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.29322464D-03 EMin= 2.36824201D-03 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.02813816 RMS(Int)= 0.00012454 Iteration 2 RMS(Cart)= 0.00013472 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00838 -0.00003 0.02450 0.02447 2.08992 R2 2.52719 0.00131 0.00002 0.00080 0.00082 2.52801 R3 2.72284 0.01086 0.00012 0.02892 0.02904 2.75188 R4 2.06772 0.00282 -0.00003 0.00972 0.00969 2.07741 R5 2.06606 0.00199 -0.00003 0.00744 0.00741 2.07347 R6 2.06545 0.00838 -0.00003 0.02450 0.02447 2.08992 R7 2.52719 0.00131 0.00002 0.00080 0.00082 2.52801 R8 2.06772 0.00282 -0.00003 0.00972 0.00969 2.07741 R9 2.06606 0.00199 -0.00003 0.00744 0.00741 2.07347 A1 2.09457 -0.00160 0.00000 -0.00763 -0.00763 2.08694 A2 2.00526 -0.00101 0.00006 -0.00825 -0.00819 1.99707 A3 2.18336 0.00262 -0.00006 0.01588 0.01582 2.19918 A4 2.09316 0.00373 0.00000 0.02286 0.02286 2.11602 A5 2.14758 -0.00003 -0.00004 0.00245 0.00241 2.14999 A6 2.04244 -0.00370 0.00003 -0.02530 -0.02527 2.01717 A7 2.00526 -0.00101 0.00006 -0.00825 -0.00819 1.99707 A8 2.18336 0.00262 -0.00006 0.01588 0.01582 2.19918 A9 2.09457 -0.00160 0.00000 -0.00763 -0.00763 2.08694 A10 2.09316 0.00373 0.00000 0.02286 0.02286 2.11602 A11 2.14758 -0.00003 -0.00004 0.00245 0.00241 2.14999 A12 2.04244 -0.00370 0.00003 -0.02530 -0.02527 2.01717 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010861 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.080479 0.001800 NO RMS Displacement 0.028110 0.001200 NO Predicted change in Energy=-6.500491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513048 1.316027 -0.063817 2 1 0 -1.808124 1.695789 -1.059712 3 6 0 -1.168970 2.180757 0.897157 4 1 0 -1.173497 3.265147 0.716651 5 1 0 -0.866820 1.869592 1.905027 6 6 0 -1.543761 -0.134537 0.060796 7 1 0 -1.858125 -0.665780 -0.856838 8 6 0 -1.232854 -0.836465 1.156357 9 1 0 -1.283592 -1.934592 1.163343 10 1 0 -0.914261 -0.371010 2.097509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105937 0.000000 3 C 1.337767 2.114959 0.000000 4 H 2.126851 2.453793 1.099321 0.000000 5 H 2.144852 3.115435 1.097232 1.858457 0.000000 6 C 1.456230 2.162295 2.490091 3.482110 2.806416 7 H 2.162295 2.370795 3.413826 4.289146 3.877976 8 C 2.490091 3.413826 3.029009 4.125541 2.831472 9 H 3.482110 4.289146 4.125541 5.220052 3.898155 10 H 2.806416 3.877976 2.831472 3.898155 2.249354 6 7 8 9 10 6 C 0.000000 7 H 1.105937 0.000000 8 C 1.337767 2.114959 0.000000 9 H 2.126851 2.453793 1.099321 0.000000 10 H 2.144852 3.115435 1.097232 1.858457 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 0.728115 0.572344 2 1 0 0.000000 1.185398 1.579315 3 6 0 0.000000 1.514504 -0.509881 4 1 0 0.000000 2.610026 -0.418568 5 1 0 0.000000 1.124677 -1.535529 6 6 0 0.000000 -0.728115 0.572344 7 1 0 0.000000 -1.185398 1.579315 8 6 0 0.000000 -1.514504 -0.509881 9 1 0 0.000000 -2.610026 -0.418568 10 1 0 0.000000 -1.124677 -1.535529 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8624224 5.8165756 4.5484413 Standard basis: VSTO-6G (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. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8903340766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.39D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489207314431E-01 A.U. after 9 cycles Convg = 0.8554D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786284 -0.003942352 0.003102668 2 1 0.000121124 -0.000596704 0.000476330 3 6 -0.001353849 -0.002938025 -0.003852309 4 1 0.000303383 -0.000931239 0.001106779 5 1 -0.000028922 0.000285760 -0.000135688 6 6 0.000962431 0.004377009 0.002387980 7 1 0.000147807 0.000663549 0.000368066 8 6 -0.001243102 0.002292532 -0.004301648 9 1 0.000346236 0.001092707 0.000932909 10 1 -0.000041393 -0.000303237 -0.000085089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377009 RMS 0.001896925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008154290 RMS 0.001992008 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.85D-04 DEPred=-6.50D-04 R= 7.46D-01 SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.4853D-01 2.2097D-01 Trust test= 7.46D-01 RLast= 7.37D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11762 0.16000 0.16000 Eigenvalues --- 0.16000 0.16050 0.16521 0.22000 0.24262 Eigenvalues --- 0.31456 0.37128 0.37230 0.37230 0.37230 Eigenvalues --- 0.37757 0.43100 0.53930 0.668271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12097503D-04 EMin= 2.36824201D-03 Quartic linear search produced a step of -0.19551. Iteration 1 RMS(Cart)= 0.01466513 RMS(Int)= 0.00006976 Iteration 2 RMS(Cart)= 0.00006893 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.24D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08992 -0.00067 -0.00478 0.00808 0.00330 2.09321 R2 2.52801 -0.00466 -0.00016 -0.00673 -0.00689 2.52112 R3 2.75188 -0.00815 -0.00568 -0.01084 -0.01652 2.73535 R4 2.07741 -0.00110 -0.00190 0.00111 -0.00078 2.07663 R5 2.07347 -0.00021 -0.00145 0.00220 0.00076 2.07422 R6 2.08992 -0.00067 -0.00478 0.00808 0.00330 2.09321 R7 2.52801 -0.00466 -0.00016 -0.00673 -0.00689 2.52112 R8 2.07741 -0.00110 -0.00190 0.00111 -0.00078 2.07663 R9 2.07347 -0.00021 -0.00145 0.00220 0.00076 2.07422 A1 2.08694 0.00142 0.00149 0.00285 0.00434 2.09128 A2 1.99707 0.00060 0.00160 -0.00069 0.00091 1.99798 A3 2.19918 -0.00203 -0.00309 -0.00216 -0.00526 2.19392 A4 2.11602 0.00120 -0.00447 0.01546 0.01099 2.12701 A5 2.14999 -0.00036 -0.00047 -0.00152 -0.00199 2.14800 A6 2.01717 -0.00084 0.00494 -0.01394 -0.00900 2.00818 A7 1.99707 0.00060 0.00160 -0.00069 0.00091 1.99798 A8 2.19918 -0.00203 -0.00309 -0.00216 -0.00526 2.19392 A9 2.08694 0.00142 0.00149 0.00285 0.00434 2.09128 A10 2.11602 0.00120 -0.00447 0.01546 0.01099 2.12701 A11 2.14999 -0.00036 -0.00047 -0.00152 -0.00199 2.14800 A12 2.01717 -0.00084 0.00494 -0.01394 -0.00900 2.00818 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008154 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.037904 0.001800 NO RMS Displacement 0.014684 0.001200 NO Predicted change in Energy=-1.373601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514209 1.311406 -0.066798 2 1 0 -1.809604 1.692716 -1.063945 3 6 0 -1.169946 2.168427 0.895945 4 1 0 -1.169056 3.255080 0.732307 5 1 0 -0.868706 1.849534 1.902105 6 6 0 -1.544738 -0.130448 0.057066 7 1 0 -1.859490 -0.663414 -0.861538 8 6 0 -1.233316 -0.824492 1.153057 9 1 0 -1.278675 -1.922199 1.177070 10 1 0 -0.915313 -0.351682 2.091204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107681 0.000000 3 C 1.334120 2.115806 0.000000 4 H 2.129687 2.465321 1.098905 0.000000 5 H 2.140756 3.115660 1.097632 1.853159 0.000000 6 C 1.447487 2.156559 2.475684 3.472591 2.789537 7 H 2.156559 2.365334 3.403461 4.286215 3.864491 8 C 2.475684 3.403461 3.004611 4.101716 2.800791 9 H 3.472591 4.286215 4.101716 5.197504 3.862605 10 H 2.789537 3.864491 2.800791 3.862605 2.209815 6 7 8 9 10 6 C 0.000000 7 H 1.107681 0.000000 8 C 1.334120 2.115806 0.000000 9 H 2.129687 2.465321 1.098905 0.000000 10 H 2.140756 3.115660 1.097632 1.853159 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 0.723743 0.573907 2 1 0 0.000000 1.182667 1.582047 3 6 0 0.000000 1.502306 -0.509475 4 1 0 0.000000 2.598752 -0.435999 5 1 0 0.000000 1.104907 -1.532642 6 6 0 0.000000 -0.723743 0.573907 7 1 0 0.000000 -1.182667 1.582047 8 6 0 0.000000 -1.502306 -0.509475 9 1 0 0.000000 -2.598752 -0.435999 10 1 0 0.000000 -1.104907 -1.532642 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8091631 5.9018787 4.5978422 Standard basis: VSTO-6G (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. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0195330839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.64D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488127804173E-01 A.U. after 9 cycles Convg = 0.4601D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737946 0.001337388 -0.002549993 2 1 0.000400072 -0.000411364 0.001334405 3 6 0.000299325 0.001594201 0.000707003 4 1 0.000048820 -0.000763537 0.000272114 5 1 0.000031664 0.000223895 0.000066325 6 6 -0.000802687 -0.001720325 -0.002287315 7 1 0.000421817 0.000615651 0.001246177 8 6 0.000234626 -0.001461483 0.000969507 9 1 0.000081841 0.000796014 0.000138139 10 1 0.000022468 -0.000210441 0.000103638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549993 RMS 0.000993023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988321 RMS 0.000662929 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-04 DEPred=-1.37D-04 R= 7.86D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9904D-02 Trust test= 7.86D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11192 0.16000 0.16000 Eigenvalues --- 0.16000 0.16104 0.16490 0.22000 0.23197 Eigenvalues --- 0.36327 0.37230 0.37230 0.37230 0.37326 Eigenvalues --- 0.39242 0.42666 0.53930 0.760241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64477352D-05 EMin= 2.36824201D-03 Quartic linear search produced a step of -0.17751. Iteration 1 RMS(Cart)= 0.00146513 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09321 -0.00145 -0.00058 -0.00318 -0.00376 2.08945 R2 2.52112 0.00153 0.00122 0.00058 0.00181 2.52293 R3 2.73535 0.00199 0.00293 0.00027 0.00320 2.73855 R4 2.07663 -0.00080 0.00014 -0.00218 -0.00204 2.07459 R5 2.07422 0.00000 -0.00013 -0.00007 -0.00021 2.07402 R6 2.09321 -0.00145 -0.00058 -0.00318 -0.00376 2.08945 R7 2.52112 0.00153 0.00122 0.00058 0.00181 2.52293 R8 2.07663 -0.00080 0.00014 -0.00218 -0.00204 2.07459 R9 2.07422 0.00000 -0.00013 -0.00007 -0.00021 2.07402 A1 2.09128 -0.00019 -0.00077 0.00053 -0.00024 2.09104 A2 1.99798 0.00000 -0.00016 0.00047 0.00031 1.99829 A3 2.19392 0.00019 0.00093 -0.00100 -0.00006 2.19386 A4 2.12701 0.00006 -0.00195 0.00201 0.00006 2.12707 A5 2.14800 0.00021 0.00035 0.00061 0.00097 2.14897 A6 2.00818 -0.00028 0.00160 -0.00262 -0.00102 2.00715 A7 1.99798 0.00000 -0.00016 0.00047 0.00031 1.99829 A8 2.19392 0.00019 0.00093 -0.00100 -0.00006 2.19386 A9 2.09128 -0.00019 -0.00077 0.00053 -0.00024 2.09104 A10 2.12701 0.00006 -0.00195 0.00201 0.00006 2.12707 A11 2.14800 0.00021 0.00035 0.00061 0.00097 2.14897 A12 2.00818 -0.00028 0.00160 -0.00262 -0.00102 2.00715 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.004345 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-1.359531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514487 1.312176 -0.067800 2 1 0 -1.809302 1.693120 -1.063048 3 6 0 -1.169964 2.169746 0.895686 4 1 0 -1.169034 3.255353 0.732333 5 1 0 -0.868626 1.851833 1.902008 6 6 0 -1.545052 -0.131365 0.056210 7 1 0 -1.859203 -0.663672 -0.860584 8 6 0 -1.233390 -0.825835 1.153026 9 1 0 -1.278665 -1.922463 1.177142 10 1 0 -0.915330 -0.353965 2.091501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105691 0.000000 3 C 1.335076 2.114844 0.000000 4 H 2.129668 2.464530 1.097828 0.000000 5 H 2.142081 3.114743 1.097524 1.851554 0.000000 6 C 1.449181 2.156690 2.478008 3.473959 2.792418 7 H 2.156690 2.365998 3.404085 4.286312 3.865349 8 C 2.478008 3.404085 3.007283 4.103317 2.804270 9 H 3.473959 4.286312 4.103317 5.198043 3.865084 10 H 2.792418 3.865349 2.804270 3.865084 2.214415 6 7 8 9 10 6 C 0.000000 7 H 1.105691 0.000000 8 C 1.335076 2.114844 0.000000 9 H 2.129668 2.464530 1.097828 0.000000 10 H 2.142081 3.114743 1.097524 1.851554 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 0.724590 0.574509 2 1 0 0.000000 1.182999 1.580696 3 6 0 0.000000 1.503641 -0.509699 4 1 0 0.000000 2.599022 -0.436428 5 1 0 0.000000 1.107207 -1.533124 6 6 0 0.000000 -0.724590 0.574509 7 1 0 0.000000 -1.182999 1.580696 8 6 0 0.000000 -1.503641 -0.509699 9 1 0 0.000000 -2.599022 -0.436428 10 1 0 0.000000 -1.107207 -1.533124 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7945666 5.8922127 4.5912625 Standard basis: VSTO-6G (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. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0052512416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=3.41D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977186970E-01 A.U. after 8 cycles Convg = 0.4068D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073497 0.000287729 -0.000277644 2 1 0.000069707 -0.000065985 0.000231630 3 6 -0.000036323 -0.000000920 -0.000115291 4 1 0.000021644 -0.000061634 0.000078223 5 1 0.000022493 0.000030861 0.000066754 6 6 -0.000086523 -0.000327503 -0.000224791 7 1 0.000073254 0.000101520 0.000217241 8 6 -0.000036668 -0.000017223 -0.000113890 9 1 0.000024497 0.000073103 0.000066649 10 1 0.000021418 -0.000019947 0.000071119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327503 RMS 0.000131416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249814 RMS 0.000086362 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.51D-05 DEPred=-1.36D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 7.60D-03 DXNew= 8.4853D-01 2.2792D-02 Trust test= 1.11D+00 RLast= 7.60D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10749 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16670 0.22000 0.22702 Eigenvalues --- 0.34975 0.36822 0.37230 0.37230 0.37230 Eigenvalues --- 0.37731 0.43914 0.53930 0.771371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.94719410D-07. DIIS coeffs: 1.12629 -0.12629 Iteration 1 RMS(Cart)= 0.00093195 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08945 -0.00025 -0.00047 -0.00034 -0.00082 2.08864 R2 2.52293 0.00000 0.00023 -0.00027 -0.00004 2.52289 R3 2.73855 0.00019 0.00040 0.00017 0.00057 2.73913 R4 2.07459 -0.00007 -0.00026 -0.00001 -0.00027 2.07433 R5 2.07402 0.00006 -0.00003 0.00023 0.00020 2.07422 R6 2.08945 -0.00025 -0.00047 -0.00034 -0.00082 2.08864 R7 2.52293 0.00000 0.00023 -0.00027 -0.00004 2.52289 R8 2.07459 -0.00007 -0.00026 -0.00001 -0.00027 2.07433 R9 2.07402 0.00006 -0.00003 0.00023 0.00020 2.07422 A1 2.09104 0.00004 -0.00003 0.00024 0.00021 2.09124 A2 1.99829 0.00008 0.00004 0.00040 0.00044 1.99873 A3 2.19386 -0.00012 -0.00001 -0.00064 -0.00065 2.19321 A4 2.12707 0.00006 0.00001 0.00059 0.00060 2.12767 A5 2.14897 0.00002 0.00012 0.00006 0.00018 2.14915 A6 2.00715 -0.00008 -0.00013 -0.00065 -0.00078 2.00637 A7 1.99829 0.00008 0.00004 0.00040 0.00044 1.99873 A8 2.19386 -0.00012 -0.00001 -0.00064 -0.00065 2.19321 A9 2.09104 0.00004 -0.00003 0.00024 0.00021 2.09124 A10 2.12707 0.00006 0.00001 0.00059 0.00060 2.12767 A11 2.14897 0.00002 0.00012 0.00006 0.00018 2.14915 A12 2.00715 -0.00008 -0.00013 -0.00065 -0.00078 2.00637 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002236 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-5.172234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514686 1.312277 -0.068448 2 1 0 -1.809316 1.693527 -1.063154 3 6 0 -1.170031 2.169174 0.895562 4 1 0 -1.168687 3.254832 0.733517 5 1 0 -0.868730 1.850741 1.901847 6 6 0 -1.545257 -0.131567 0.055588 7 1 0 -1.859234 -0.664090 -0.860619 8 6 0 -1.233433 -0.825290 1.152806 9 1 0 -1.278292 -1.921764 1.178220 10 1 0 -0.915388 -0.352913 2.091155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105259 0.000000 3 C 1.335056 2.114591 0.000000 4 H 2.129878 2.464976 1.097686 0.000000 5 H 2.142256 3.114586 1.097630 1.851065 0.000000 6 C 1.449484 2.156914 2.477854 3.474059 2.792114 7 H 2.156914 2.366827 3.403903 4.286732 3.864801 8 C 2.477854 3.403903 3.006162 4.102120 2.802715 9 H 3.474059 4.286732 4.102120 5.196819 3.863052 10 H 2.792114 3.864801 2.802715 3.863052 2.212262 6 7 8 9 10 6 C 0.000000 7 H 1.105259 0.000000 8 C 1.335056 2.114591 0.000000 9 H 2.129878 2.464976 1.097686 0.000000 10 H 2.142256 3.114586 1.097630 1.851065 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 0.724742 0.574893 2 1 0 0.000000 1.183413 1.580487 3 6 0 0.000000 1.503081 -0.509801 4 1 0 0.000000 2.598409 -0.437901 5 1 0 0.000000 1.106131 -1.533140 6 6 0 0.000000 -0.724742 0.574893 7 1 0 0.000000 -1.183413 1.580487 8 6 0 0.000000 -1.503081 -0.509801 9 1 0 0.000000 -2.598409 -0.437901 10 1 0 0.000000 -1.106131 -1.533140 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7822734 5.8952650 4.5925155 Standard basis: VSTO-6G (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. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079028259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.00D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971826458E-01 A.U. after 8 cycles Convg = 0.1937D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007771 -0.000007562 -0.000023537 2 1 -0.000001875 -0.000004436 -0.000005278 3 6 0.000004473 -0.000028415 0.000018566 4 1 0.000002513 0.000025346 0.000004105 5 1 0.000002529 0.000008898 0.000006675 6 6 -0.000007531 0.000003759 -0.000024510 7 1 -0.000001706 0.000003546 -0.000005964 8 6 0.000005729 0.000030950 0.000013466 9 1 0.000001461 -0.000024358 0.000008374 10 1 0.000002177 -0.000007728 0.000008103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030950 RMS 0.000013393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027387 RMS 0.000011665 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.36D-07 DEPred=-5.17D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.28D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10192 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16540 0.21783 0.22000 Eigenvalues --- 0.35865 0.37136 0.37230 0.37230 0.37230 Eigenvalues --- 0.39234 0.44736 0.53930 0.757901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.05357 -0.05883 0.00526 Iteration 1 RMS(Cart)= 0.00012229 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.99D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08864 0.00000 -0.00002 0.00002 0.00000 2.08863 R2 2.52289 0.00003 -0.00001 0.00006 0.00005 2.52294 R3 2.73913 -0.00001 0.00001 -0.00002 -0.00001 2.73912 R4 2.07433 0.00002 0.00000 0.00006 0.00006 2.07439 R5 2.07422 0.00000 0.00001 0.00001 0.00002 2.07424 R6 2.08864 0.00000 -0.00002 0.00002 0.00000 2.08863 R7 2.52289 0.00003 -0.00001 0.00006 0.00005 2.52294 R8 2.07433 0.00002 0.00000 0.00006 0.00006 2.07439 R9 2.07422 0.00000 0.00001 0.00001 0.00002 2.07424 A1 2.09124 0.00002 0.00001 0.00008 0.00009 2.09133 A2 1.99873 0.00000 0.00002 -0.00002 0.00001 1.99873 A3 2.19321 -0.00002 -0.00003 -0.00006 -0.00009 2.19312 A4 2.12767 0.00000 0.00003 0.00003 0.00006 2.12772 A5 2.14915 0.00001 0.00000 0.00006 0.00007 2.14921 A6 2.00637 -0.00001 -0.00004 -0.00009 -0.00012 2.00625 A7 1.99873 0.00000 0.00002 -0.00002 0.00001 1.99873 A8 2.19321 -0.00002 -0.00003 -0.00006 -0.00009 2.19312 A9 2.09124 0.00002 0.00001 0.00008 0.00009 2.09133 A10 2.12767 0.00000 0.00003 0.00003 0.00006 2.12772 A11 2.14915 0.00001 0.00000 0.00006 0.00007 2.14921 A12 2.00637 -0.00001 -0.00004 -0.00009 -0.00012 2.00625 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-8.450609D-09 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) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0976 -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) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8195 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5187 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.6619 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9062 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.137 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9568 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5187 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6619 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.9062 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.137 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9568 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514686 1.312277 -0.068448 2 1 0 -1.809316 1.693527 -1.063154 3 6 0 -1.170031 2.169174 0.895562 4 1 0 -1.168687 3.254832 0.733517 5 1 0 -0.868730 1.850741 1.901847 6 6 0 -1.545257 -0.131567 0.055588 7 1 0 -1.859234 -0.664090 -0.860619 8 6 0 -1.233433 -0.825290 1.152806 9 1 0 -1.278292 -1.921764 1.178220 10 1 0 -0.915388 -0.352913 2.091155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105259 0.000000 3 C 1.335056 2.114591 0.000000 4 H 2.129878 2.464976 1.097686 0.000000 5 H 2.142256 3.114586 1.097630 1.851065 0.000000 6 C 1.449484 2.156914 2.477854 3.474059 2.792114 7 H 2.156914 2.366827 3.403903 4.286732 3.864801 8 C 2.477854 3.403903 3.006162 4.102120 2.802715 9 H 3.474059 4.286732 4.102120 5.196819 3.863052 10 H 2.792114 3.864801 2.802715 3.863052 2.212262 6 7 8 9 10 6 C 0.000000 7 H 1.105259 0.000000 8 C 1.335056 2.114591 0.000000 9 H 2.129878 2.464976 1.097686 0.000000 10 H 2.142256 3.114586 1.097630 1.851065 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 0.724742 0.574893 2 1 0 0.000000 1.183413 1.580487 3 6 0 0.000000 1.503081 -0.509801 4 1 0 0.000000 2.598409 -0.437901 5 1 0 0.000000 1.106131 -1.533140 6 6 0 0.000000 -0.724742 0.574893 7 1 0 0.000000 -1.183413 1.580487 8 6 0 0.000000 -1.503081 -0.509801 9 1 0 0.000000 -2.598409 -0.437901 10 1 0 0.000000 -1.106131 -1.533140 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7822734 5.8952650 4.5925155 ********************************************************************** 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 -- -1.32734 -1.12532 -0.88834 -0.70105 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136326 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207982 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887325 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 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 0.880346 0.000000 0.000000 0.000000 8 C 0.000000 4.207982 0.000000 0.000000 9 H 0.000000 0.000000 0.887325 0.000000 10 H 0.000000 0.000000 0.000000 0.888021 Mulliken atomic charges: 1 1 C -0.136326 2 H 0.119654 3 C -0.207982 4 H 0.112675 5 H 0.111979 6 C -0.136326 7 H 0.119654 8 C -0.207982 9 H 0.112675 10 H 0.111979 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016672 3 C 0.016672 6 C -0.016672 8 C 0.016672 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000790282589D+01 E-N=-9.100724085637D+01 KE=-3.411407553694D+01 1|1|UNPC-CH-LAPTOP-20|FOpt|RAM1|ZDO|C4H6|EM207|14-Dec-2009|0||# opt am 1 geom=connectivity||cis_butadiene_opt1||0,1|C,-1.5146862205,1.3122774 748,-0.0684477271|H,-1.8093156173,1.6935267735,-1.0631541072|C,-1.1700 306418,2.1691740657,0.8955618268|H,-1.168687131,3.2548321835,0.7335165 082|H,-0.8687297615,1.8507407656,1.9018465423|C,-1.5452569338,-0.13156 65234,0.0555880097|H,-1.8592337671,-0.664089822,-0.8606192685|C,-1.233 4328486,-0.8252897853,1.1528060515|H,-1.2782919357,-1.9217640515,1.178 2203187|H,-0.9153880368,-0.3529131052,2.091154966||Version=IA32W-G09Re vA.02|State=1-A1|HF=0.0487972|RMSD=1.937e-009|RMSF=1.339e-005|Dipole=0 .004933,0.0012261,0.0154887|PG=C02V [SGV(C4H6)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:20:44 2009.