Entering Link 1 = C:\G09W\l1.exe PID= 3156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 18-Mar-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\hgl09\Desktop\Module 3\The Diels Alder cycloaddition\c isbutadiene\cisbutadiene_opt.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; ---------------- cisbutadiene_opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.9169 0.4045 -1.1753 H -2.3804 0.4045 -2.1011 H -3.9869 0.4045 -1.1771 C -2.2413 0.4045 -0.0006 H -2.7778 0.4045 0.9252 C -0.7013 0.4045 0.002 H -0.1678 0.4045 0.9295 C -0.0217 0.4045 -1.1705 H -0.5552 0.4045 -2.098 H 1.0483 0.4045 -1.1687 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3551 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 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) 119.9959 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0035 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0007 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0035 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.001 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.9955 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0043 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0005 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.9951 estimate D2E/DX2 ! ! A10 A(6,8,9) 119.9951 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0009 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.004 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -2.916900 0.404500 -1.175300 2 1 0 -2.380400 0.404500 -2.101100 3 1 0 -3.986900 0.404500 -1.177100 4 6 0 -2.241300 0.404500 -0.000600 5 1 0 -2.777800 0.404500 0.925200 6 6 0 -0.701300 0.404500 0.002000 7 1 0 -0.167800 0.404500 0.929500 8 6 0 -0.021700 0.404500 -1.170500 9 1 0 -0.555200 0.404500 -2.098000 10 1 0 1.048300 0.404500 -1.168700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070018 0.000000 3 H 1.070002 1.853272 0.000000 4 C 1.355122 2.105101 2.105059 0.000000 5 H 2.105101 3.052281 2.425199 1.070018 0.000000 6 C 2.508968 2.691172 3.490766 1.540002 2.272477 7 H 3.462331 3.752351 4.361569 2.272551 2.610004 8 C 2.895204 2.535642 3.965205 2.509042 3.462376 9 H 2.535548 1.825203 3.553114 2.691100 3.752291 10 H 3.965205 3.553217 5.035207 3.490835 4.361589 6 7 8 9 10 6 C 0.000000 7 H 1.069990 0.000000 8 C 1.355217 2.105076 0.000000 9 H 2.105076 3.052185 1.069990 0.000000 10 H 2.105146 2.425148 1.070002 1.853324 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 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 -0.488161 -1.468717 0.000000 2 1 0 0.568354 -1.638169 0.000000 3 1 0 -1.163098 -2.298997 0.000000 4 6 0 -0.971397 -0.202685 0.000000 5 1 0 -2.027912 -0.033233 0.000000 6 6 0 0.000000 0.992302 0.000000 7 1 0 -0.381501 1.991970 0.000000 8 6 0 1.338134 0.777803 0.000000 9 1 0 1.719634 -0.221865 0.000000 10 1 0 2.013071 1.608082 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1213363 6.1324846 4.6433092 Standard basis: VSTO-6G (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. 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 70.1023710207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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'. 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= 19 J= 15 Cut=1.00D-07 Err=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.635325092099E-01 A.U. after 11 cycles Convg = 0.3412D-08 -V/T = 1.0047 ********************************************************************** 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 -- -1.31389 -1.12241 -0.87859 -0.71344 -0.62595 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44343 -0.42845 Alpha occ. eigenvalues -- -0.34551 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15422 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20379 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218147 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884894 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872565 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138894 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872567 0.000000 0.000000 0.000000 8 C 0.000000 4.218158 0.000000 0.000000 9 H 0.000000 0.000000 0.884898 0.000000 10 H 0.000000 0.000000 0.000000 0.885500 Mulliken atomic charges: 1 1 C -0.218147 2 H 0.115106 3 H 0.114487 4 C -0.138862 5 H 0.127435 6 C -0.138894 7 H 0.127433 8 C -0.218158 9 H 0.115102 10 H 0.114500 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011445 4 C -0.011427 6 C -0.011461 8 C 0.011443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0030 Y= 0.0024 Z= 0.0000 Tot= 0.0038 N-N= 7.010237102074D+01 E-N=-1.119053297118D+02 KE=-1.339287331966D+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 0.023466670 0.000000000 0.045282864 2 1 0.000047360 0.000000000 -0.020843703 3 1 -0.019110277 0.000000000 -0.004708143 4 6 0.057147262 0.000000000 -0.039433494 5 1 -0.001571941 0.000000000 0.019806074 6 6 -0.056942869 0.000000000 -0.039742352 7 1 0.001505404 0.000000000 0.019833041 8 6 -0.023681366 0.000000000 0.045315854 9 1 0.000021454 0.000000000 -0.020865419 10 1 0.019118303 0.000000000 -0.004644722 ------------------------------------------------------------------- Cartesian Forces: Max 0.057147262 RMS 0.024008998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059979164 RMS 0.016344855 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. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01460 0.02681 0.02681 Eigenvalues --- 0.02682 0.02682 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37228 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.53926 0.53946 RFO step: Lambda=-2.86174515D-02 EMin= 2.36795088D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12638357 RMS(Int)= 0.00625381 Iteration 2 RMS(Cart)= 0.00876274 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00004872 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.60D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02204 0.01806 0.00000 0.04276 0.04276 2.06480 R2 2.02201 0.01912 0.00000 0.04527 0.04527 2.06728 R3 2.56081 -0.01930 0.00000 -0.03225 -0.03225 2.52856 R4 2.02204 0.01792 0.00000 0.04244 0.04244 2.06448 R5 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72875 R6 2.02199 0.01794 0.00000 0.04248 0.04248 2.06447 R7 2.56099 -0.01941 0.00000 -0.03245 -0.03245 2.52854 R8 2.02199 0.01808 0.00000 0.04280 0.04280 2.06479 R9 2.02201 0.01911 0.00000 0.04525 0.04525 2.06726 A1 2.09432 -0.01017 0.00000 -0.05117 -0.05117 2.04315 A2 2.09446 0.01088 0.00000 0.05476 0.05476 2.14922 A3 2.09441 -0.00071 0.00000 -0.00359 -0.00359 2.09082 A4 2.09446 -0.00323 0.00000 -0.00179 -0.00179 2.09266 A5 2.09441 0.02378 0.00000 0.09081 0.09081 2.18522 A6 2.09432 -0.02056 0.00000 -0.08901 -0.08901 2.00531 A7 2.09447 -0.02057 0.00000 -0.08907 -0.08907 2.00540 A8 2.09440 0.02378 0.00000 0.09079 0.09079 2.18519 A9 2.09431 -0.00321 0.00000 -0.00172 -0.00172 2.09259 A10 2.09431 0.01090 0.00000 0.05484 0.05484 2.14915 A11 2.09441 -0.00072 0.00000 -0.00362 -0.00362 2.09079 A12 2.09446 -0.01018 0.00000 -0.05122 -0.05122 2.04325 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059979 0.000450 NO RMS Force 0.016345 0.000300 NO Maximum Displacement 0.335633 0.001800 NO RMS Displacement 0.130869 0.001200 NO Predicted change in Energy=-1.555967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962694 0.404500 -1.159004 2 1 0 -2.557787 0.404500 -2.173855 3 1 0 -4.051950 0.404500 -1.057713 4 6 0 -2.193157 0.404500 -0.064378 5 1 0 -2.654713 0.404500 0.925810 6 6 0 -0.749169 0.404500 -0.061957 7 1 0 -0.290845 0.404500 0.929724 8 6 0 0.024002 0.404500 -1.154006 9 1 0 -0.377591 0.404500 -2.170165 10 1 0 1.112902 0.404500 -1.049056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092645 0.000000 3 H 1.093955 1.865020 0.000000 4 C 1.338056 2.140758 2.107565 0.000000 5 H 2.107440 3.101180 2.426240 1.092478 0.000000 6 C 2.470468 2.780506 3.449623 1.443990 2.146341 7 H 3.391396 3.843335 4.253919 2.146399 2.363871 8 C 2.986701 2.775919 4.077090 2.470442 3.391334 9 H 2.775825 2.180199 3.839071 2.780399 3.843221 10 H 4.077079 3.839157 5.164860 3.449582 4.253824 6 7 8 9 10 6 C 0.000000 7 H 1.092470 0.000000 8 C 1.338045 2.107381 0.000000 9 H 2.140703 3.101102 1.092637 0.000000 10 H 2.107528 2.426123 1.093946 1.865061 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 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 1.335603 0.843788 0.000000 2 1 0 1.876485 -0.105590 0.000000 3 1 0 1.935651 1.758491 0.000000 4 6 0 0.000000 0.924773 0.000000 5 1 0 -0.486278 1.903058 0.000000 6 6 0 -0.902329 -0.202574 0.000000 7 1 0 -1.963387 0.057513 0.000000 8 6 0 -0.530735 -1.487985 0.000000 9 1 0 0.514084 -1.807686 0.000000 10 1 0 -1.291792 -2.273803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044504 5.9676639 4.6324487 Standard basis: VSTO-6G (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. 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 70.1507363394 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 4 Cut=1.00D-07 Err=4.65D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493874042104E-01 A.U. after 13 cycles Convg = 0.3522D-08 -V/T = 1.0037 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 0.001801702 0.000000000 0.007914418 2 1 -0.000617366 0.000000000 -0.002793708 3 1 -0.003358183 0.000000000 -0.003408830 4 6 -0.001220418 0.000000000 -0.009524798 5 1 -0.003684348 0.000000000 0.007808317 6 6 0.001245054 0.000000000 -0.009518692 7 1 0.003650786 0.000000000 0.007829757 8 6 -0.001826233 0.000000000 0.007897872 9 1 0.000632548 0.000000000 -0.002800356 10 1 0.003376458 0.000000000 -0.003403980 ------------------------------------------------------------------- Cartesian Forces: Max 0.009524798 RMS 0.004193063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008639010 RMS 0.003000647 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= -1.41D-02 DEPred=-1.56D-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 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01515 0.02681 0.02681 Eigenvalues --- 0.02682 0.02682 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22024 Eigenvalues --- 0.33247 0.35067 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.38494 0.53936 0.54305 RFO step: Lambda=-1.09410965D-03 EMin= 2.36795088D-03 Quartic linear search produced a step of 0.02569. Iteration 1 RMS(Cart)= 0.01989538 RMS(Int)= 0.00008421 Iteration 2 RMS(Cart)= 0.00010108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 0.00237 0.00110 0.00693 0.00803 2.07283 R2 2.06728 0.00303 0.00116 0.00878 0.00994 2.07722 R3 2.52856 -0.00015 -0.00083 -0.00064 -0.00147 2.52709 R4 2.06448 0.00863 0.00109 0.02415 0.02524 2.08972 R5 2.72875 0.00708 -0.00466 0.02368 0.01902 2.74777 R6 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R7 2.52854 -0.00012 -0.00083 -0.00059 -0.00142 2.52711 R8 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R9 2.06726 0.00303 0.00116 0.00879 0.00996 2.07721 A1 2.04315 -0.00366 -0.00131 -0.02362 -0.02493 2.01822 A2 2.14922 -0.00034 0.00141 -0.00182 -0.00041 2.14880 A3 2.09082 0.00400 -0.00009 0.02544 0.02534 2.11616 A4 2.09266 -0.00091 -0.00005 -0.00439 -0.00444 2.08822 A5 2.18522 0.00174 0.00233 0.00879 0.01112 2.19634 A6 2.00531 -0.00083 -0.00229 -0.00440 -0.00668 1.99862 A7 2.00540 -0.00084 -0.00229 -0.00448 -0.00677 1.99863 A8 2.18519 0.00174 0.00233 0.00882 0.01115 2.19634 A9 2.09259 -0.00090 -0.00004 -0.00433 -0.00438 2.08821 A10 2.14915 -0.00033 0.00141 -0.00177 -0.00037 2.14878 A11 2.09079 0.00400 -0.00009 0.02546 0.02537 2.11615 A12 2.04325 -0.00367 -0.00132 -0.02369 -0.02500 2.01825 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003001 0.000300 NO Maximum Displacement 0.049424 0.001800 NO RMS Displacement 0.019848 0.001200 NO Predicted change in Energy=-5.604888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979411 0.404500 -1.153686 2 1 0 -2.583872 0.404500 -2.176783 3 1 0 -4.075240 0.404500 -1.067471 4 6 0 -2.198188 0.404500 -0.068328 5 1 0 -2.658667 0.404500 0.937069 6 6 0 -0.744135 0.404500 -0.065904 7 1 0 -0.287003 0.404500 0.941019 8 6 0 0.040709 0.404500 -1.148663 9 1 0 -0.351436 0.404500 -2.173068 10 1 0 1.136243 0.404500 -1.058786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096895 0.000000 3 H 1.099216 1.858697 0.000000 4 C 1.337277 2.143440 2.126408 0.000000 5 H 2.115215 3.114750 2.454559 1.105832 0.000000 6 C 2.485906 2.800079 3.478419 1.454055 2.161340 7 H 3.411282 3.872505 4.287746 2.161344 2.371667 8 C 3.020124 2.818768 4.116750 2.485918 3.411292 9 H 2.818756 2.232438 3.884464 2.800075 3.872501 10 H 4.116748 3.884479 5.211491 3.478425 4.287749 6 7 8 9 10 6 C 0.000000 7 H 1.105832 0.000000 8 C 1.337291 2.115223 0.000000 9 H 2.143443 3.114753 1.096897 0.000000 10 H 2.126414 2.454558 1.099215 1.858713 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 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 -0.534314 -1.501828 0.000000 2 1 0 0.513388 -1.826635 0.000000 3 1 0 -1.282009 -2.307574 0.000000 4 6 0 -0.900514 -0.215668 0.000000 5 1 0 -1.974640 0.047234 0.000000 6 6 0 0.000000 0.925977 0.000000 7 1 0 -0.505836 1.909335 0.000000 8 6 0 1.336094 0.869401 0.000000 9 1 0 1.895968 -0.073851 0.000000 10 1 0 1.945530 1.784201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8197951 5.8462865 4.5645434 Standard basis: VSTO-6G (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. 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 69.9309476358 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 7 Cut=1.00D-07 Err=4.39D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488719222936E-01 A.U. after 13 cycles Convg = 0.3540D-08 -V/T = 1.0036 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 0.001707143 0.000000000 0.003926447 2 1 -0.000381574 0.000000000 -0.000200916 3 1 0.000935704 0.000000000 -0.001133899 4 6 0.002784700 0.000000000 -0.002195233 5 1 0.000536498 0.000000000 -0.000387407 6 6 -0.002764802 0.000000000 -0.002218922 7 1 -0.000535560 0.000000000 -0.000389484 8 6 -0.001734246 0.000000000 0.003936088 9 1 0.000384413 0.000000000 -0.000198480 10 1 -0.000932276 0.000000000 -0.001138196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936088 RMS 0.001500539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005582479 RMS 0.001425727 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= -5.15D-04 DEPred=-5.60D-04 R= 9.20D-01 SS= 1.41D+00 RLast= 6.98D-02 DXNew= 8.4853D-01 2.0952D-01 Trust test= 9.20D-01 RLast= 6.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01516 0.02681 0.02681 Eigenvalues --- 0.02682 0.02682 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24216 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.42641 0.53936 0.61121 RFO step: Lambda=-1.84247055D-04 EMin= 2.36795088D-03 Quartic linear search produced a step of -0.06242. Iteration 1 RMS(Cart)= 0.01198468 RMS(Int)= 0.00006174 Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.56D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07283 0.00005 -0.00050 0.00208 0.00158 2.07441 R2 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07637 R3 2.52709 -0.00342 0.00009 -0.00647 -0.00638 2.52071 R4 2.08972 -0.00058 -0.00158 0.00488 0.00331 2.09303 R5 2.74777 -0.00558 -0.00119 -0.01344 -0.01463 2.73313 R6 2.08972 -0.00058 -0.00158 0.00489 0.00331 2.09303 R7 2.52711 -0.00344 0.00009 -0.00649 -0.00641 2.52071 R8 2.07283 0.00005 -0.00050 0.00208 0.00158 2.07441 R9 2.07721 -0.00102 -0.00062 -0.00022 -0.00084 2.07637 A1 2.01822 -0.00103 0.00156 -0.01229 -0.01074 2.00748 A2 2.14880 -0.00014 0.00003 -0.00129 -0.00126 2.14754 A3 2.11616 0.00117 -0.00158 0.01358 0.01200 2.12816 A4 2.08822 0.00093 0.00028 0.00347 0.00375 2.09197 A5 2.19634 -0.00119 -0.00069 -0.00277 -0.00346 2.19288 A6 1.99862 0.00025 0.00042 -0.00070 -0.00028 1.99834 A7 1.99863 0.00025 0.00042 -0.00072 -0.00030 1.99833 A8 2.19634 -0.00119 -0.00070 -0.00277 -0.00346 2.19288 A9 2.08821 0.00093 0.00027 0.00349 0.00376 2.09198 A10 2.14878 -0.00014 0.00002 -0.00127 -0.00124 2.14754 A11 2.11615 0.00117 -0.00158 0.01359 0.01201 2.12816 A12 2.01825 -0.00103 0.00156 -0.01232 -0.01076 2.00749 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005582 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.027842 0.001800 NO RMS Displacement 0.012002 0.001200 NO Predicted change in Energy=-9.488885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969816 0.404500 -1.150822 2 1 0 -2.569143 0.404500 -2.172818 3 1 0 -4.066402 0.404500 -1.081586 4 6 0 -2.194318 0.404500 -0.065512 5 1 0 -2.655239 0.404500 0.941608 6 6 0 -0.748008 0.404500 -0.063105 7 1 0 -0.290451 0.404500 0.945549 8 6 0 0.031099 0.404500 -1.145826 9 1 0 -0.366170 0.404500 -2.169151 10 1 0 1.127448 0.404500 -1.072938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097732 0.000000 3 H 1.098770 1.852720 0.000000 4 C 1.333902 2.140381 2.130048 0.000000 5 H 2.115945 3.115616 2.466718 1.107582 0.000000 6 C 2.473774 2.787009 3.471173 1.446312 2.155685 7 H 3.402023 3.862207 4.285683 2.155679 2.364791 8 C 3.000919 2.795706 4.098005 2.473775 3.402028 9 H 2.795705 2.202976 3.856749 2.787010 3.862209 10 H 4.098005 3.856750 5.193858 3.471173 4.285688 6 7 8 9 10 6 C 0.000000 7 H 1.107583 0.000000 8 C 1.333901 2.115950 0.000000 9 H 2.140381 3.115620 1.097732 0.000000 10 H 2.130047 2.466724 1.098770 1.852722 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 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 1.332290 0.857963 0.000000 2 1 0 1.884939 -0.090506 0.000000 3 1 0 1.958607 1.760748 0.000000 4 6 0 0.000000 0.923514 0.000000 5 1 0 -0.503591 1.909990 0.000000 6 6 0 -0.899550 -0.209018 0.000000 7 1 0 -1.974403 0.058248 0.000000 8 6 0 -0.534166 -1.491900 0.000000 9 1 0 0.514773 -1.815543 0.000000 10 1 0 -1.271773 -2.306290 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914262 5.9149356 4.6048933 Standard basis: VSTO-6G (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. 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 70.0372850350 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 7 Cut=1.00D-07 Err=4.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488204654590E-01 A.U. after 13 cycles Convg = 0.3107D-08 -V/T = 1.0036 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 -0.001843841 0.000000000 -0.001300265 2 1 -0.000252198 0.000000000 -0.000080203 3 1 0.000707827 0.000000000 -0.000130666 4 6 -0.002430619 0.000000000 0.002807426 5 1 0.000418732 0.000000000 -0.001302485 6 6 0.002419912 0.000000000 0.002817209 7 1 -0.000413514 0.000000000 -0.001304536 8 6 0.001848347 0.000000000 -0.001294366 9 1 0.000252785 0.000000000 -0.000078866 10 1 -0.000707430 0.000000000 -0.000133249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817209 RMS 0.001192832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003400105 RMS 0.000886334 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= -5.15D-05 DEPred=-9.49D-05 R= 5.42D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9938D-02 Trust test= 5.42D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02682 0.02682 0.10206 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16496 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40397 0.42643 0.53936 0.75432 RFO step: Lambda=-1.57642504D-05 EMin= 2.36795088D-03 Quartic linear search produced a step of -0.31350. Iteration 1 RMS(Cart)= 0.00360338 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07441 -0.00002 -0.00050 0.00021 -0.00028 2.07413 R2 2.07637 -0.00071 0.00026 -0.00205 -0.00179 2.07459 R3 2.52071 0.00204 0.00200 0.00014 0.00214 2.52285 R4 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R5 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R6 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R7 2.52071 0.00204 0.00201 0.00012 0.00213 2.52284 R8 2.07441 -0.00002 -0.00050 0.00021 -0.00029 2.07413 R9 2.07637 -0.00071 0.00026 -0.00205 -0.00179 2.07459 A1 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A2 2.14754 0.00031 0.00040 0.00098 0.00138 2.14892 A3 2.12816 -0.00006 -0.00376 0.00305 -0.00071 2.12745 A4 2.09197 -0.00045 -0.00117 0.00016 -0.00101 2.09095 A5 2.19288 0.00056 0.00109 -0.00001 0.00108 2.19396 A6 1.99834 -0.00011 0.00009 -0.00015 -0.00006 1.99828 A7 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A8 2.19288 0.00056 0.00109 -0.00001 0.00108 2.19395 A9 2.09198 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.14754 0.00031 0.00039 0.00099 0.00138 2.14892 A11 2.12816 -0.00006 -0.00376 0.00305 -0.00071 2.12744 A12 2.00749 -0.00024 0.00337 -0.00404 -0.00066 2.00682 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.011114 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-2.166717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973133 0.404500 -1.150747 2 1 0 -2.575024 0.404500 -2.173584 3 1 0 -4.068651 0.404500 -1.079609 4 6 0 -2.195810 0.404500 -0.065353 5 1 0 -2.655908 0.404500 0.940137 6 6 0 -0.746517 0.404500 -0.062940 7 1 0 -0.289772 0.404500 0.944078 8 6 0 0.034415 0.404500 -1.145738 9 1 0 -0.360288 0.404500 -2.169893 10 1 0 1.129689 0.404500 -1.070951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097582 0.000000 3 H 1.097825 1.851405 0.000000 4 C 1.335032 2.142064 2.129847 0.000000 5 H 2.114812 3.114771 2.464795 1.105758 0.000000 6 C 2.478134 2.792536 3.474218 1.449296 2.156836 7 H 3.404221 3.865513 4.286635 2.156835 2.366140 8 C 3.007552 2.804574 4.103599 2.478131 3.404220 9 H 2.804571 2.214738 3.865317 2.792531 3.865509 10 H 4.103598 3.865320 5.198347 3.474215 4.286633 6 7 8 9 10 6 C 0.000000 7 H 1.105758 0.000000 8 C 1.335030 2.114811 0.000000 9 H 2.142061 3.114770 1.097581 0.000000 10 H 2.129843 2.464794 1.097824 1.851407 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 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 1.333548 0.861808 0.000000 2 1 0 1.889332 -0.084654 0.000000 3 1 0 1.956866 1.765519 0.000000 4 6 0 0.000000 0.924732 0.000000 5 1 0 -0.503745 1.909081 0.000000 6 6 0 -0.900344 -0.210978 0.000000 7 1 0 -1.973661 0.054905 0.000000 8 6 0 -0.534831 -1.494997 0.000000 9 1 0 0.513471 -1.820186 0.000000 10 1 0 -1.272500 -2.308055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964748 5.8912249 4.5907557 Standard basis: VSTO-6G (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. 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 70.0038858000 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=2.12D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977113887E-01 A.U. after 8 cycles Convg = 0.8295D-08 -V/T = 1.0036 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 0.000002567 0.000000000 0.000015146 2 1 -0.000023905 0.000000000 -0.000044107 3 1 0.000072733 0.000000000 -0.000041903 4 6 -0.000226757 0.000000000 0.000342168 5 1 0.000113561 0.000000000 -0.000271318 6 6 0.000223298 0.000000000 0.000345465 7 1 -0.000112549 0.000000000 -0.000271692 8 6 -0.000000968 0.000000000 0.000013072 9 1 0.000024249 0.000000000 -0.000044380 10 1 -0.000072229 0.000000000 -0.000042451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345465 RMS 0.000132947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293968 RMS 0.000089303 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= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7048D-02 Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01518 0.02681 0.02681 Eigenvalues --- 0.02682 0.02682 0.10113 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24626 Eigenvalues --- 0.35879 0.36926 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43047 0.53936 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95488565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05919 -0.05919 Iteration 1 RMS(Cart)= 0.00088824 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07423 R2 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R3 2.52285 0.00003 0.00013 -0.00005 0.00007 2.52292 R4 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R5 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R6 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R7 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R8 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R9 2.07459 -0.00007 -0.00011 -0.00015 -0.00025 2.07433 A1 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A2 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A3 2.12745 0.00002 -0.00004 0.00031 0.00027 2.12771 A4 2.09095 0.00006 -0.00006 0.00035 0.00029 2.09124 A5 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A6 1.99828 0.00008 0.00000 0.00040 0.00040 1.99867 A7 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A8 2.19395 -0.00014 0.00006 -0.00074 -0.00068 2.19327 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A11 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002126 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-4.801781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972501 0.404500 -1.150666 2 1 0 -2.573899 0.404500 -2.173370 3 1 0 -4.067952 0.404500 -1.080577 4 6 0 -2.195897 0.404500 -0.064710 5 1 0 -2.656200 0.404500 0.940175 6 6 0 -0.746435 0.404500 -0.062297 7 1 0 -0.289483 0.404500 0.944117 8 6 0 0.033783 0.404500 -1.145660 9 1 0 -0.361411 0.404500 -2.169687 10 1 0 1.128994 0.404500 -1.071924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335070 2.142273 2.129924 0.000000 5 H 2.114630 3.114633 2.465053 1.105294 0.000000 6 C 2.477886 2.792178 3.474099 1.449464 2.156884 7 H 3.403924 3.864878 4.286748 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477887 3.403927 9 H 2.802891 2.212492 3.863238 2.792180 3.864881 10 H 4.102251 3.863237 5.196953 3.474101 4.286751 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335072 2.114632 0.000000 9 H 2.142274 3.114635 1.097638 0.000000 10 H 2.129925 2.465055 1.097690 1.851051 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 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 -0.534736 -1.494450 0.000000 2 1 0 0.513676 -1.819472 0.000000 3 1 0 -1.271772 -2.307901 0.000000 4 6 0 -0.900771 -0.210538 0.000000 5 1 0 -1.973667 0.055111 0.000000 6 6 0 0.000000 0.925048 0.000000 7 1 0 -0.502866 1.909325 0.000000 8 6 0 1.333527 0.860834 0.000000 9 1 0 1.888634 -0.086091 0.000000 10 1 0 1.957882 1.763665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827919 5.8949095 4.5923251 Standard basis: VSTO-6G (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. 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 70.0073643165 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 7 Cut=1.00D-07 Err=4.25D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853571E-01 A.U. after 13 cycles Convg = 0.2007D-08 -V/T = 1.0036 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 0.000046061 0.000000000 -0.000007913 2 1 -0.000007130 0.000000000 -0.000002105 3 1 -0.000019733 0.000000000 -0.000001428 4 6 -0.000030093 0.000000000 0.000026133 5 1 0.000008219 0.000000000 -0.000014877 6 6 0.000031252 0.000000000 0.000024988 7 1 -0.000008031 0.000000000 -0.000015158 8 6 -0.000047211 0.000000000 -0.000006440 9 1 0.000007128 0.000000000 -0.000001914 10 1 0.000019538 0.000000000 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047211 RMS 0.000017428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030226 RMS 0.000011469 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= -5.26D-07 DEPred=-4.80D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.98D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01518 0.02681 0.02681 Eigenvalues --- 0.02682 0.02682 0.10172 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22676 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39130 0.43324 0.53938 0.76602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.00979574D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12495 -0.13209 0.00714 Iteration 1 RMS(Cart)= 0.00016217 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07423 0.00000 0.00002 -0.00001 0.00000 2.07424 R2 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R3 2.52292 0.00000 -0.00001 0.00001 0.00001 2.52292 R4 2.08870 -0.00002 -0.00009 0.00001 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R6 2.08870 -0.00002 -0.00009 0.00001 -0.00007 2.08863 R7 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R8 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R9 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 A1 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A2 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A3 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A4 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A5 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A6 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A7 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A8 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.14914 0.00001 0.00002 0.00005 0.00007 2.14921 A11 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.710904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1366 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.909 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8193 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6653 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5154 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6653 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1366 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.909 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9543 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972501 0.404500 -1.150666 2 1 0 -2.573899 0.404500 -2.173370 3 1 0 -4.067952 0.404500 -1.080577 4 6 0 -2.195897 0.404500 -0.064710 5 1 0 -2.656200 0.404500 0.940175 6 6 0 -0.746435 0.404500 -0.062297 7 1 0 -0.289483 0.404500 0.944117 8 6 0 0.033783 0.404500 -1.145660 9 1 0 -0.361411 0.404500 -2.169687 10 1 0 1.128994 0.404500 -1.071924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335070 2.142273 2.129924 0.000000 5 H 2.114630 3.114633 2.465053 1.105294 0.000000 6 C 2.477886 2.792178 3.474099 1.449464 2.156884 7 H 3.403924 3.864878 4.286748 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477887 3.403927 9 H 2.802891 2.212492 3.863238 2.792180 3.864881 10 H 4.102251 3.863237 5.196953 3.474101 4.286751 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335072 2.114632 0.000000 9 H 2.142274 3.114635 1.097638 0.000000 10 H 2.129925 2.465055 1.097690 1.851051 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 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 -0.534736 -1.494450 0.000000 2 1 0 0.513676 -1.819472 0.000000 3 1 0 -1.271772 -2.307901 0.000000 4 6 0 -0.900771 -0.210538 0.000000 5 1 0 -1.973667 0.055111 0.000000 6 6 0 0.000000 0.925048 0.000000 7 1 0 -0.502866 1.909325 0.000000 8 6 0 1.333527 0.860834 0.000000 9 1 0 1.888634 -0.086091 0.000000 10 1 0 1.957882 1.763665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827919 5.8949095 4.5923251 ********************************************************************** 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 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 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 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888025 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136325 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880349 0.000000 0.000000 0.000000 8 C 0.000000 4.207979 0.000000 0.000000 9 H 0.000000 0.000000 0.888025 0.000000 10 H 0.000000 0.000000 0.000000 0.887322 Mulliken atomic charges: 1 1 C -0.207979 2 H 0.111975 3 H 0.112678 4 C -0.136325 5 H 0.119651 6 C -0.136325 7 H 0.119651 8 C -0.207979 9 H 0.111975 10 H 0.112678 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016674 6 C -0.016674 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= -0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000736431646D+01 E-N=-1.117213004166D+02 KE=-1.339903671425D+01 1|1|UNPC-CHWS-117|FOpt|RAM1|ZDO|C4H6|HGL09|18-Mar-2012|0||# opt am1 ge om=connectivity||cisbutadiene_opt||0,1|C,-2.9725011962,0.4045,-1.15066 55948|H,-2.5738990438,0.4045,-2.1733704469|H,-4.0679515947,0.4045,-1.0 805774322|C,-2.1958968562,0.4045,-0.064710465|H,-2.6561996372,0.4045,0 .9401751532|C,-0.7464351139,0.4045,-0.0622968234|H,-0.2894830193,0.404 5,0.9441170736|C,0.0337829763,0.4045,-1.1456603034|H,-0.3614105352,0.4 045,-2.1696872774|H,1.1289940202,0.4045,-1.0719238836||Version=IA32W-G 09RevB.01|State=1-A'|HF=0.0487972|RMSD=2.007e-009|RMSF=1.743e-005|Dipo le=0.0000271,0.,-0.0162963|PG=CS [SG(C4H6)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 20:33:25 2012.