Entering Link 1 = C:\G09W\l1.exe PID= 4984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_planar_AM1_opt_f req.chk -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 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 planar AM1 optimisation frequency ----------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. -1.4476 -0.5477 H 0. -0.9126 -1.47434 C 0. -0.77 0.62594 C 0. 0.77 0.62594 C 0. 1.4476 -0.5477 H 0. 2.5176 -0.5477 H 0. 0.9126 -1.47434 H 0. 1.305 1.55259 H 0. -1.305 1.55259 H 0. -2.5176 -0.5477 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(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(3,4) 1.54 estimate D2E/DX2 ! ! R5 R(3,9) 1.07 estimate D2E/DX2 ! ! R6 R(4,5) 1.3552 estimate D2E/DX2 ! ! R7 R(4,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,9) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A7 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A12 A(6,5,7) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,3,9) 0.0 estimate D2E/DX2 ! ! D5 D(1,3,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(1,3,4,8) 180.0 estimate D2E/DX2 ! ! D7 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D10 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D11 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(8,4,5,7) 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 0.000000 -1.447600 -0.547698 2 1 0 0.000000 -0.912600 -1.474345 3 6 0 0.000000 -0.770000 0.625940 4 6 0 0.000000 0.770000 0.625940 5 6 0 0.000000 1.447600 -0.547698 6 1 0 0.000000 2.517600 -0.547698 7 1 0 0.000000 0.912600 -1.474345 8 1 0 0.000000 1.305000 1.552587 9 1 0 0.000000 -1.305000 1.552587 10 1 0 0.000000 -2.517600 -0.547698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 C 2.509019 2.691159 1.540000 0.000000 5 C 2.895200 2.535590 2.509019 1.355200 0.000000 6 H 3.965200 3.553160 3.490808 2.105120 1.070000 7 H 2.535590 1.825200 2.691159 2.105120 1.070000 8 H 3.462370 3.752342 2.272510 1.070000 2.105120 9 H 2.105120 3.052261 1.070000 2.272510 3.462370 10 H 1.070000 1.853294 2.105120 3.490808 3.965200 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 H 2.425200 3.052261 0.000000 9 H 4.361590 3.752342 2.610000 0.000000 10 H 5.035200 3.553160 4.361590 2.425200 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 1.447600 -0.547698 2 1 0 0.000000 0.912600 -1.474345 3 6 0 0.000000 0.770000 0.625940 4 6 0 0.000000 -0.770000 0.625940 5 6 0 0.000000 -1.447600 -0.547698 6 1 0 0.000000 -2.517600 -0.547698 7 1 0 0.000000 -0.912600 -1.474345 8 1 0 0.000000 -1.305000 1.552587 9 1 0 0.000000 1.305000 1.552587 10 1 0 0.000000 2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 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 131072 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 70.1021267722 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=879868. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.635356581209E-01 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 1.0047 ********************************************************************** 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 -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218153 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 C 0.000000 0.000000 4.138881 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138881 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218153 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.884894 0.000000 0.000000 0.000000 8 H 0.000000 0.872564 0.000000 0.000000 9 H 0.000000 0.000000 0.872564 0.000000 10 H 0.000000 0.000000 0.000000 0.885508 Mulliken atomic charges: 1 1 C -0.218153 2 H 0.115106 3 C -0.138881 4 C -0.138881 5 C -0.218153 6 H 0.114492 7 H 0.115106 8 H 0.127436 9 H 0.127436 10 H 0.114492 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 3 C -0.011444 4 C -0.011444 5 C 0.011444 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= 0.0038 Tot= 0.0038 N-N= 7.010212677219D+01 E-N=-1.119049542035D+02 KE=-1.339283482628D+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 0.000000000 0.023589700 0.045335870 2 1 0.000000000 0.000015296 -0.020854206 3 6 0.000000000 0.057032013 -0.039625099 4 6 0.000000000 -0.057032013 -0.039625099 5 6 0.000000000 -0.023589700 0.045335870 6 1 0.000000000 0.019114625 -0.004675852 7 1 0.000000000 -0.000015296 -0.020854206 8 1 0.000000000 0.001541169 0.019819287 9 1 0.000000000 -0.001541169 0.019819287 10 1 0.000000000 -0.019114625 -0.004675852 ------------------------------------------------------------------- Cartesian Forces: Max 0.057032013 RMS 0.024016555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059981216 RMS 0.016348077 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 0.01459 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 0.53930 RFO step: Lambda=-2.86228109D-02 EMin= 2.36824121D-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)= 0.12637616 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.43D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R2 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R3 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R4 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R5 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R6 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R7 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R8 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R9 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 A1 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A2 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A3 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A4 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A5 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A6 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A7 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A8 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A11 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 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 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.335369 0.001800 NO RMS Displacement 0.130858 0.001200 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.493334 -0.531289 2 1 0 0.000000 -1.090070 -1.546786 3 6 0 0.000000 -0.721994 0.562053 4 6 0 0.000000 0.721994 0.562053 5 6 0 0.000000 1.493334 -0.531289 6 1 0 0.000000 2.582411 -0.428169 7 1 0 0.000000 1.090070 -1.546786 8 1 0 0.000000 1.181947 1.552979 9 1 0 0.000000 -1.181947 1.552979 10 1 0 0.000000 -2.582411 -0.428169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092637 0.000000 3 C 1.338043 2.140719 0.000000 4 C 2.470440 2.780427 1.443988 0.000000 5 C 2.986667 2.775826 2.470440 1.338043 0.000000 6 H 4.077049 3.839065 3.449585 2.107532 1.093949 7 H 2.775826 2.180140 2.780427 2.140719 1.092637 8 H 3.391356 3.843254 2.146375 1.092470 2.107400 9 H 2.107400 3.101126 1.092470 2.146375 3.391356 10 H 1.093949 1.865043 2.107532 3.449585 4.077049 6 7 8 9 10 6 H 0.000000 7 H 1.865043 0.000000 8 H 2.426159 3.101126 0.000000 9 H 4.253861 3.843254 2.363893 0.000000 10 H 5.164822 3.839065 4.253861 2.426159 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 1.493334 -0.515463 2 1 0 0.000000 1.090070 -1.530960 3 6 0 0.000000 0.721994 0.577879 4 6 0 0.000000 -0.721994 0.577879 5 6 0 0.000000 -1.493334 -0.515463 6 1 0 0.000000 -2.582411 -0.412343 7 1 0 0.000000 -1.090070 -1.530960 8 1 0 0.000000 -1.181947 1.568805 9 1 0 0.000000 1.181947 1.568805 10 1 0 0.000000 2.582411 -0.412343 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044802 5.9677711 4.6325148 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 131072 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 70.1509404283 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=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493878246609E-01 A.U. after 10 cycles Convg = 0.8878D-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 0.000000000 0.001807084 0.007900470 2 1 0.000000000 -0.000625205 -0.002800116 3 6 0.000000000 -0.001228275 -0.009514475 4 6 0.000000000 0.001228275 -0.009514475 5 6 0.000000000 -0.001807084 0.007900470 6 1 0.000000000 0.003369334 -0.003407781 7 1 0.000000000 0.000625205 -0.002800116 8 1 0.000000000 0.003667636 0.007821902 9 1 0.000000000 -0.003667636 0.007821902 10 1 0.000000000 -0.003369334 -0.003407781 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514475 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008639015 RMS 0.003002066 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 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518381D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992406 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R2 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R3 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R4 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R5 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R6 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R7 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R8 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R9 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 A1 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A2 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A3 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A4 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A5 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A6 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A7 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A8 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A11 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 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 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.049460 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.510075 -0.525959 2 1 0 0.000000 -1.116243 -1.549716 3 6 0 0.000000 -0.727030 0.558099 4 6 0 0.000000 0.727030 0.558099 5 6 0 0.000000 1.510075 -0.525959 6 1 0 0.000000 2.605759 -0.437901 7 1 0 0.000000 1.116243 -1.549716 8 1 0 0.000000 1.185832 1.564264 9 1 0 0.000000 -1.185832 1.564264 10 1 0 0.000000 -2.605759 -0.437901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096897 0.000000 3 C 1.337289 2.143448 0.000000 4 C 2.485925 2.800096 1.454060 0.000000 5 C 3.020150 2.818798 2.485925 1.337289 0.000000 6 H 4.116776 3.884511 3.478433 2.126414 1.099217 7 H 2.818798 2.232485 2.800096 2.143448 1.096897 8 H 3.411296 3.872520 2.161344 1.105833 2.115222 9 H 2.115222 3.114757 1.105833 2.161344 3.411296 10 H 1.099217 1.858706 2.126414 3.478433 4.116776 6 7 8 9 10 6 H 0.000000 7 H 1.858706 0.000000 8 H 2.454558 3.114757 0.000000 9 H 4.287753 3.872520 2.371664 0.000000 10 H 5.211518 3.884511 4.287753 2.454558 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 1.510075 -0.510591 2 1 0 0.000000 1.116243 -1.534348 3 6 0 0.000000 0.727030 0.573466 4 6 0 0.000000 -0.727030 0.573466 5 6 0 0.000000 -1.510075 -0.510591 6 1 0 0.000000 -2.605759 -0.422534 7 1 0 0.000000 -1.116243 -1.534348 8 1 0 0.000000 -1.185832 1.579631 9 1 0 0.000000 1.185832 1.579631 10 1 0 0.000000 2.605759 -0.422534 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644933 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 131072 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 69.9308057423 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=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=5.86D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488720674863E-01 A.U. after 9 cycles Convg = 0.5962D-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 0.000000000 0.001724761 0.003935901 2 1 0.000000000 -0.000382798 -0.000198667 3 6 0.000000000 0.002775791 -0.002212116 4 6 0.000000000 -0.002775791 -0.002212116 5 6 0.000000000 -0.001724761 0.003935901 6 1 0.000000000 -0.000935081 -0.001136040 7 1 0.000000000 0.000382798 -0.000198667 8 1 0.000000000 -0.000536251 -0.000389078 9 1 0.000000000 0.000536251 -0.000389078 10 1 0.000000000 0.000935081 -0.001136040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935901 RMS 0.001502320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005589085 RMS 0.001427872 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= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84523042D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199576 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.50D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R2 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R3 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R4 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R5 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R6 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R7 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R8 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R9 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 A1 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A2 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A3 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A4 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A5 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A6 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A7 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A8 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A11 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 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 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.027873 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.500462 -0.523107 2 1 0 0.000000 -1.101493 -1.545770 3 6 0 0.000000 -0.723156 0.560908 4 6 0 0.000000 0.723156 0.560908 5 6 0 0.000000 1.500462 -0.523107 6 1 0 0.000000 2.596933 -0.452043 7 1 0 0.000000 1.101493 -1.545770 8 1 0 0.000000 1.182394 1.568800 9 1 0 0.000000 -1.182394 1.568800 10 1 0 0.000000 -2.596933 -0.452043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097733 0.000000 3 C 1.333902 2.140382 0.000000 4 C 2.473776 2.787013 1.446313 0.000000 5 C 3.000924 2.795713 2.473776 1.333902 0.000000 6 H 4.098011 3.856759 3.471176 2.130049 1.098771 7 H 2.795713 2.202985 2.787013 2.140382 1.097733 8 H 3.402028 3.862213 2.155682 1.107585 2.115949 9 H 2.115949 3.115621 1.107585 2.155682 3.402028 10 H 1.098771 1.852723 2.130049 3.471176 4.098011 6 7 8 9 10 6 H 0.000000 7 H 1.852723 0.000000 8 H 2.466723 3.115621 0.000000 9 H 4.285687 3.862213 2.364788 0.000000 10 H 5.193866 3.856759 4.285687 2.466723 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 1.500462 -0.509627 2 1 0 0.000000 1.101493 -1.532290 3 6 0 0.000000 0.723156 0.574389 4 6 0 0.000000 -0.723156 0.574389 5 6 0 0.000000 -1.500462 -0.509627 6 1 0 0.000000 -2.596933 -0.438562 7 1 0 0.000000 -1.101493 -1.532290 8 1 0 0.000000 -1.182394 1.582280 9 1 0 0.000000 1.182394 1.582280 10 1 0 0.000000 2.596933 -0.438562 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 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 131072 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 70.0372546660 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=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.53D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488204752368E-01 A.U. after 9 cycles Convg = 0.3700D-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 0.000000000 -0.001846286 -0.001297299 2 1 0.000000000 -0.000252638 -0.000079066 3 6 0.000000000 -0.002425851 0.002813168 4 6 0.000000000 0.002425851 0.002813168 5 6 0.000000000 0.001846286 -0.001297299 6 1 0.000000000 -0.000708606 -0.000131964 7 1 0.000000000 0.000252638 -0.000079066 8 1 0.000000000 -0.000416580 -0.001304839 9 1 0.000000000 0.000416580 -0.001304839 10 1 0.000000000 0.000708606 -0.000131964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813168 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003399588 RMS 0.000886321 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= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-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 --- 0.02681 0.02681 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721743D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195 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 7.34D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R2 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R3 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R4 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R5 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R6 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R7 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R8 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R9 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 A1 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A2 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A3 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A4 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A5 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A6 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A7 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A8 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A11 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 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 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.011105 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-2.167326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503776 -0.523026 2 1 0 0.000000 -1.107369 -1.546523 3 6 0 0.000000 -0.724648 0.561071 4 6 0 0.000000 0.724648 0.561071 5 6 0 0.000000 1.503776 -0.523026 6 1 0 0.000000 2.599173 -0.450061 7 1 0 0.000000 1.107369 -1.546523 8 1 0 0.000000 1.183070 1.567326 9 1 0 0.000000 -1.183070 1.567326 10 1 0 0.000000 -2.599173 -0.450061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097581 0.000000 3 C 1.335031 2.142062 0.000000 4 C 2.478132 2.792533 1.449296 0.000000 5 C 3.007552 2.804572 2.478132 1.335031 0.000000 6 H 4.103598 3.865318 3.474216 2.129844 1.097825 7 H 2.804572 2.214738 2.792533 2.142062 1.097581 8 H 3.404220 3.865510 2.156835 1.105758 2.114811 9 H 2.114811 3.114770 1.105758 2.156835 3.404220 10 H 1.097825 1.851407 2.129844 3.474216 4.103598 6 7 8 9 10 6 H 0.000000 7 H 1.851407 0.000000 8 H 2.464792 3.114770 0.000000 9 H 4.286632 3.865510 2.366140 0.000000 10 H 5.198347 3.865318 4.286632 2.464792 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 1.503776 -0.509627 2 1 0 0.000000 1.107369 -1.533124 3 6 0 0.000000 0.724648 0.574470 4 6 0 0.000000 -0.724648 0.574470 5 6 0 0.000000 -1.503776 -0.509627 6 1 0 0.000000 -2.599173 -0.436662 7 1 0 0.000000 -1.107369 -1.533124 8 1 0 0.000000 -1.183070 1.580726 9 1 0 0.000000 1.183070 1.580726 10 1 0 0.000000 2.599173 -0.436662 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 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 131072 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 70.0038918230 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=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=4.67D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977118990E-01 A.U. after 8 cycles Convg = 0.7404D-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 0.000000000 0.000001385 0.000013932 2 1 0.000000000 -0.000024160 -0.000044413 3 6 0.000000000 -0.000224688 0.000344345 4 6 0.000000000 0.000224688 0.000344345 5 6 0.000000000 -0.000001385 0.000013932 6 1 0.000000000 -0.000072483 -0.000042398 7 1 0.000000000 0.000024160 -0.000044413 8 1 0.000000000 -0.000113098 -0.000271466 9 1 0.000000000 0.000113098 -0.000271466 10 1 0.000000000 0.000072483 -0.000042398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344345 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293926 RMS 0.000089330 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 2.7057D-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 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95894493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.40D-13 for atom 1. 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 2.07424 R2 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R3 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R4 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R5 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R6 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R7 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R8 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R9 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 A1 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A2 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A3 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A4 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A5 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A6 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A7 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A8 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A11 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 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 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002124 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503144 -0.522946 2 1 0 0.000000 -1.106245 -1.546313 3 6 0 0.000000 -0.724732 0.561715 4 6 0 0.000000 0.724732 0.561715 5 6 0 0.000000 1.503144 -0.522946 6 1 0 0.000000 2.598476 -0.451034 7 1 0 0.000000 1.106245 -1.546313 8 1 0 0.000000 1.183360 1.567366 9 1 0 0.000000 -1.183360 1.567366 10 1 0 0.000000 -2.598476 -0.451034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 C 1.335071 2.142274 0.000000 4 C 2.477886 2.792179 1.449464 0.000000 5 C 3.006288 2.802890 2.477886 1.335071 0.000000 6 H 4.102251 3.863237 3.474100 2.129925 1.097690 7 H 2.802890 2.212491 2.792179 2.142274 1.097638 8 H 3.403925 3.864879 2.156884 1.105294 2.114632 9 H 2.114632 3.114634 1.105294 2.156884 3.403925 10 H 1.097690 1.851051 2.129925 3.474100 4.102251 6 7 8 9 10 6 H 0.000000 7 H 1.851051 0.000000 8 H 2.465054 3.114634 0.000000 9 H 4.286750 3.864879 2.366720 0.000000 10 H 5.196953 3.863237 4.286750 2.465054 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 1.503144 -0.509788 2 1 0 0.000000 1.106245 -1.533155 3 6 0 0.000000 0.724732 0.574873 4 6 0 0.000000 -0.724732 0.574873 5 6 0 0.000000 -1.503144 -0.509788 6 1 0 0.000000 -2.598476 -0.437876 7 1 0 0.000000 -1.106245 -1.533155 8 1 0 0.000000 -1.183360 1.580524 9 1 0 0.000000 1.183360 1.580524 10 1 0 0.000000 2.598476 -0.437876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 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 131072 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 70.0073641340 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=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=7.82D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853443E-01 A.U. after 8 cycles Convg = 0.1789D-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 0.000000000 0.000046792 -0.000006900 2 1 0.000000000 -0.000007129 -0.000002009 3 6 0.000000000 -0.000030970 0.000025289 4 6 0.000000000 0.000030970 0.000025289 5 6 0.000000000 -0.000046792 -0.000006900 6 1 0.000000000 0.000019635 -0.000001352 7 1 0.000000000 0.000007129 -0.000002009 8 1 0.000000000 -0.000008089 -0.000015028 9 1 0.000000000 0.000008089 -0.000015028 10 1 0.000000000 -0.000019635 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046792 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030097 RMS 0.000011462 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= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99384295D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R2 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R3 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R4 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R5 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R6 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R7 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R8 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R9 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 A1 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A2 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A3 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A4 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A5 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A6 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A7 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A8 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A11 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 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 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691193D-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) 1.3351 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0977 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R5 R(3,9) 1.1053 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3351 -DE/DX = 0.0 ! ! R7 R(4,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1366 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9544 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.909 -DE/DX = 0.0 ! ! A4 A(1,3,4) 125.6653 -DE/DX = 0.0 ! ! A5 A(1,3,9) 119.8193 -DE/DX = 0.0 ! ! A6 A(4,3,9) 114.5154 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.6653 -DE/DX = 0.0 ! ! A8 A(3,4,8) 114.5154 -DE/DX = 0.0 ! ! A9 A(5,4,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.909 -DE/DX = 0.0 ! ! A11 A(4,5,7) 123.1366 -DE/DX = 0.0 ! ! A12 A(6,5,7) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,3,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(1,3,4,8) 180.0 -DE/DX = 0.0 ! ! D7 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D11 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503144 -0.522946 2 1 0 0.000000 -1.106245 -1.546313 3 6 0 0.000000 -0.724732 0.561715 4 6 0 0.000000 0.724732 0.561715 5 6 0 0.000000 1.503144 -0.522946 6 1 0 0.000000 2.598476 -0.451034 7 1 0 0.000000 1.106245 -1.546313 8 1 0 0.000000 1.183360 1.567366 9 1 0 0.000000 -1.183360 1.567366 10 1 0 0.000000 -2.598476 -0.451034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 C 1.335071 2.142274 0.000000 4 C 2.477886 2.792179 1.449464 0.000000 5 C 3.006288 2.802890 2.477886 1.335071 0.000000 6 H 4.102251 3.863237 3.474100 2.129925 1.097690 7 H 2.802890 2.212491 2.792179 2.142274 1.097638 8 H 3.403925 3.864879 2.156884 1.105294 2.114632 9 H 2.114632 3.114634 1.105294 2.156884 3.403925 10 H 1.097690 1.851051 2.129925 3.474100 4.102251 6 7 8 9 10 6 H 0.000000 7 H 1.851051 0.000000 8 H 2.465054 3.114634 0.000000 9 H 4.286750 3.864879 2.366720 0.000000 10 H 5.196953 3.863237 4.286750 2.465054 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 1.503144 -0.509788 2 1 0 0.000000 1.106245 -1.533155 3 6 0 0.000000 0.724732 0.574873 4 6 0 0.000000 -0.724732 0.574873 5 6 0 0.000000 -1.503144 -0.509788 6 1 0 0.000000 -2.598476 -0.437876 7 1 0 0.000000 -1.106245 -1.533155 8 1 0 0.000000 -1.183360 1.580524 9 1 0 0.000000 1.183360 1.580524 10 1 0 0.000000 2.598476 -0.437876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** 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 -- -1.32733 -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 -- 0.16931 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 C 0.000000 0.000000 4.136325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207979 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887322 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.888025 0.000000 0.000000 0.000000 8 H 0.000000 0.880349 0.000000 0.000000 9 H 0.000000 0.000000 0.880349 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 C -0.136325 4 C -0.136325 5 C -0.207979 6 H 0.112678 7 H 0.111975 8 H 0.119651 9 H 0.119651 10 H 0.112678 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 3 C -0.016674 4 C -0.016674 5 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= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736413401D+01 E-N=-1.117213006919D+02 KE=-1.339903652530D+01 1|1|UNPC-CHWS-272|FOpt|RAM1|ZDO|C4H6|JL5810|11-Mar-2013|0||# opt freq am1||Cis-butadiene planar AM1 optimisation frequency||0,1|C,0.,-1.5031 440165,-0.5229461941|H,0.,-1.1062453758,-1.5463134084|C,0.,-0.72473178 14,0.5617149486|C,0.,0.7247317814,0.5617149486|C,0.,1.5031440165,-0.52 29461941|H,0.,2.5984762513,-0.4510339915|H,0.,1.1062453758,-1.54631340 84|H,0.,1.1833597893,1.5673661054|H,0.,-1.1833597893,1.5673661054|H,0. ,-2.5984762513,-0.4510339915||Version=EM64W-G09RevC.01|State=1-A1|HF=0 .0487972|RMSD=1.789e-009|RMSF=1.745e-005|Dipole=0.,0.,-0.0162964|PG=C0 2V [SGV(C4H6)]||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 12:28:26 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_planar_AM1_opt_freq.chk ----------------------------------------------- Cis-butadiene planar AM1 optimisation frequency ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-1.5031440165,-0.5229461941 H,0,0.,-1.1062453758,-1.5463134084 C,0,0.,-0.7247317814,0.5617149486 C,0,0.,0.7247317814,0.5617149486 C,0,0.,1.5031440165,-0.5229461941 H,0,0.,2.5984762513,-0.4510339915 H,0,0.,1.1062453758,-1.5463134084 H,0,0.,1.1833597893,1.5673661054 H,0,0.,-1.1833597893,1.5673661054 H,0,0.,-2.5984762513,-0.4510339915 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3351 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4495 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.1053 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3351 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.1366 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.9544 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.909 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 125.6653 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 119.8193 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 114.5154 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 125.6653 calculate D2E/DX2 analytically ! ! A8 A(3,4,8) 114.5154 calculate D2E/DX2 analytically ! ! A9 A(5,4,8) 119.8193 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 121.909 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 123.1366 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 114.9544 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,4,5,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503144 -0.522946 2 1 0 0.000000 -1.106245 -1.546313 3 6 0 0.000000 -0.724732 0.561715 4 6 0 0.000000 0.724732 0.561715 5 6 0 0.000000 1.503144 -0.522946 6 1 0 0.000000 2.598476 -0.451034 7 1 0 0.000000 1.106245 -1.546313 8 1 0 0.000000 1.183360 1.567366 9 1 0 0.000000 -1.183360 1.567366 10 1 0 0.000000 -2.598476 -0.451034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 C 1.335071 2.142274 0.000000 4 C 2.477886 2.792179 1.449464 0.000000 5 C 3.006288 2.802890 2.477886 1.335071 0.000000 6 H 4.102251 3.863237 3.474100 2.129925 1.097690 7 H 2.802890 2.212491 2.792179 2.142274 1.097638 8 H 3.403925 3.864879 2.156884 1.105294 2.114632 9 H 2.114632 3.114634 1.105294 2.156884 3.403925 10 H 1.097690 1.851051 2.129925 3.474100 4.102251 6 7 8 9 10 6 H 0.000000 7 H 1.851051 0.000000 8 H 2.465054 3.114634 0.000000 9 H 4.286750 3.864879 2.366720 0.000000 10 H 5.196953 3.863237 4.286750 2.465054 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 1.503144 -0.509788 2 1 0 0.000000 1.106245 -1.533155 3 6 0 0.000000 0.724732 0.574873 4 6 0 0.000000 -0.724732 0.574873 5 6 0 0.000000 -1.503144 -0.509788 6 1 0 0.000000 -2.598476 -0.437876 7 1 0 0.000000 -1.106245 -1.533155 8 1 0 0.000000 -1.183360 1.580524 9 1 0 0.000000 1.183360 1.580524 10 1 0 0.000000 2.598476 -0.437876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 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 131072 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 70.0073641340 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 checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_planar_AM1_opt_freq.chk 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=879868. SCF Done: E(RAM1) = 0.487971853443E-01 A.U. after 2 cycles Convg = 0.1796D-09 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=801895. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.38D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.32733 -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 -- 0.16931 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 C 0.000000 0.000000 4.136325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207979 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887322 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.888025 0.000000 0.000000 0.000000 8 H 0.000000 0.880349 0.000000 0.000000 9 H 0.000000 0.000000 0.880349 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 C -0.136325 4 C -0.136325 5 C -0.207979 6 H 0.112678 7 H 0.111975 8 H 0.119651 9 H 0.119651 10 H 0.112678 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 3 C -0.016674 4 C -0.016674 5 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.194296 2 H 0.082118 3 C -0.085600 4 C -0.085600 5 C -0.194296 6 H 0.104455 7 H 0.082118 8 H 0.093322 9 H 0.093322 10 H 0.104455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007723 2 H 0.000000 3 C 0.007723 4 C 0.007723 5 C -0.007723 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 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= 7.000736413401D+01 E-N=-1.117213006928D+02 KE=-1.339903652506D+01 Exact polarizability: 6.766 0.000 55.393 0.000 0.000 43.663 Approx polarizability: 4.951 0.000 34.902 0.000 0.000 33.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.4293 -0.3439 -0.2361 -0.1031 -0.0005 0.9266 Low frequencies --- 2.5947 312.4391 485.2250 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 B1 Frequencies -- -39.4289 312.4391 485.2250 Red. masses -- 1.4870 2.6015 1.1394 Frc consts -- 0.0014 0.1496 0.1581 IR Inten -- 0.0000 0.0339 7.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.08 0.04 0.00 0.00 2 1 0.47 0.00 0.00 0.00 0.48 -0.02 -0.38 0.00 0.00 3 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 4 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 5 6 -0.08 0.00 0.00 0.00 -0.24 0.08 0.04 0.00 0.00 6 1 0.12 0.00 0.00 0.00 -0.22 0.36 0.55 0.00 0.00 7 1 -0.47 0.00 0.00 0.00 -0.48 -0.02 -0.38 0.00 0.00 8 1 0.49 0.00 0.00 0.00 0.12 -0.04 0.22 0.00 0.00 9 1 -0.49 0.00 0.00 0.00 -0.12 -0.04 0.22 0.00 0.00 10 1 -0.12 0.00 0.00 0.00 0.22 0.36 0.55 0.00 0.00 4 5 6 B2 A2 B1 Frequencies -- 587.7411 695.3786 942.6497 Red. masses -- 2.1427 1.3095 1.1497 Frc consts -- 0.4361 0.3731 0.6019 IR Inten -- 0.2945 0.0000 39.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 -0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 3 6 0.00 0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 4 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 5 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 6 1 0.00 -0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 7 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 8 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 9 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 10 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 7 8 9 A1 A2 A2 Frequencies -- 958.8017 997.5611 1051.0641 Red. masses -- 1.3904 1.4270 1.3836 Frc consts -- 0.7531 0.8367 0.9006 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.02 0.01 0.00 0.00 0.12 0.00 0.00 2 1 0.00 0.36 -0.18 0.23 0.00 0.00 -0.50 0.00 0.00 3 6 0.00 -0.06 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 4 6 0.00 0.06 0.00 0.14 0.00 0.00 0.05 0.00 0.00 5 6 0.00 0.12 -0.02 -0.01 0.00 0.00 -0.12 0.00 0.00 6 1 0.00 0.13 0.54 0.02 0.00 0.00 0.48 0.00 0.00 7 1 0.00 -0.36 -0.18 -0.23 0.00 0.00 0.50 0.00 0.00 8 1 0.00 -0.07 -0.06 -0.65 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.07 -0.06 0.65 0.00 0.00 0.02 0.00 0.00 10 1 0.00 -0.13 0.54 -0.02 0.00 0.00 -0.48 0.00 0.00 10 11 12 B1 B2 A1 Frequencies -- 1054.9184 1085.6083 1187.8818 Red. masses -- 1.3389 1.6557 1.4583 Frc consts -- 0.8779 1.1497 1.2124 IR Inten -- 91.9502 2.8763 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.12 0.03 0.00 -0.04 0.05 2 1 -0.50 0.00 0.00 0.00 -0.35 0.19 0.00 -0.21 0.11 3 6 -0.03 0.00 0.00 0.00 -0.08 -0.09 0.00 -0.10 -0.08 4 6 -0.03 0.00 0.00 0.00 -0.08 0.09 0.00 0.10 -0.08 5 6 0.12 0.00 0.00 0.00 0.12 -0.03 0.00 0.04 0.05 6 1 -0.48 0.00 0.00 0.00 0.13 0.48 0.00 0.05 0.04 7 1 -0.50 0.00 0.00 0.00 -0.35 -0.19 0.00 0.21 0.11 8 1 -0.02 0.00 0.00 0.00 -0.25 0.00 0.00 0.62 0.17 9 1 -0.02 0.00 0.00 0.00 -0.25 0.00 0.00 -0.62 0.17 10 1 -0.48 0.00 0.00 0.00 0.13 -0.48 0.00 -0.05 0.04 13 14 15 B2 A1 B2 Frequencies -- 1289.4013 1357.5872 1401.8056 Red. masses -- 1.1414 1.4155 1.0915 Frc consts -- 1.1181 1.5370 1.2637 IR Inten -- 0.0492 0.0004 0.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 2 1 0.00 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 3 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 4 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 5 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 6 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 7 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 8 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 9 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 10 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 16 17 18 A1 B2 A1 Frequencies -- 1451.3451 1836.4210 1867.0331 Red. masses -- 1.3882 7.6699 9.5411 Frc consts -- 1.7228 15.2399 19.5953 IR Inten -- 4.1907 0.9008 0.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 2 1 0.00 0.42 -0.12 0.00 0.16 0.16 0.00 -0.16 -0.16 3 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 -0.42 0.29 4 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 0.42 0.29 5 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 6 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 7 1 0.00 -0.42 -0.12 0.00 0.16 -0.16 0.00 0.16 -0.16 8 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 9 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 10 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 19 20 21 B2 A1 B2 Frequencies -- 3141.0978 3149.2411 3178.3869 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2514 6.3141 6.5675 IR Inten -- 0.1741 15.7399 9.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.05 0.04 2 1 0.00 0.06 0.17 0.00 0.08 0.22 0.00 -0.15 -0.44 3 6 0.00 0.02 0.05 0.00 0.02 0.05 0.00 0.01 0.02 4 6 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 0.01 -0.02 5 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.05 -0.04 6 1 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 0.01 7 1 0.00 0.06 -0.17 0.00 -0.08 0.22 0.00 -0.15 0.44 8 1 0.00 -0.27 0.61 0.00 0.26 -0.57 0.00 -0.09 0.21 9 1 0.00 -0.27 -0.61 0.00 -0.26 -0.57 0.00 -0.09 -0.21 10 1 0.00 0.13 0.00 0.00 0.20 0.00 0.00 -0.47 -0.01 22 23 24 A1 B2 A1 Frequencies -- 3180.2756 3214.3743 3215.9506 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5790 6.4169 6.4179 IR Inten -- 19.3336 41.4443 17.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 0.00 0.03 -0.04 0.00 0.03 -0.04 2 1 0.00 -0.15 -0.43 0.00 0.19 0.45 0.00 0.19 0.45 3 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.04 0.00 0.03 0.04 0.00 -0.03 -0.04 6 1 0.00 0.44 -0.01 0.00 -0.50 0.04 0.00 0.51 -0.04 7 1 0.00 0.15 -0.43 0.00 0.19 -0.45 0.00 -0.19 0.45 8 1 0.00 0.13 -0.29 0.00 0.01 -0.03 0.00 -0.01 0.02 9 1 0.00 -0.13 -0.29 0.00 0.01 0.03 0.00 0.01 0.02 10 1 0.00 -0.44 -0.01 0.00 -0.50 -0.04 0.00 -0.51 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83828 306.15242 392.99070 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99742 0.28291 0.22040 Rotational constants (GHZ): 20.78278 5.89491 4.59233 1 imaginary frequencies ignored. Zero-point vibrational energy 225150.3 (Joules/Mol) 53.81221 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.53 698.13 845.63 1000.49 1356.26 (Kelvin) 1379.50 1435.27 1512.24 1517.79 1561.95 1709.09 1855.16 1953.26 2016.88 2088.16 2642.20 2686.24 4519.33 4531.05 4572.98 4575.70 4624.76 4627.03 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.060375 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.109172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 63.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.558 7.740 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169708D-27 -27.770299 -63.943476 Total V=0 0.472365D+12 11.674278 26.881018 Vib (Bot) 0.593960D-39 -39.226243 -90.321762 Vib (Bot) 1 0.604356D+00 -0.218707 -0.503591 Vib (Bot) 2 0.343130D+00 -0.464541 -1.069645 Vib (Bot) 3 0.257255D+00 -0.589637 -1.357689 Vib (V=0) 0.165323D+01 0.218334 0.502732 Vib (V=0) 1 0.128438D+01 0.108692 0.250273 Vib (V=0) 2 0.110641D+01 0.043918 0.101125 Vib (V=0) 3 0.106230D+01 0.026247 0.060435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182950D+05 4.262332 9.814382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000046792 -0.000006900 2 1 0.000000000 -0.000007129 -0.000002009 3 6 0.000000000 -0.000030970 0.000025289 4 6 0.000000000 0.000030970 0.000025289 5 6 0.000000000 -0.000046792 -0.000006900 6 1 0.000000000 0.000019635 -0.000001352 7 1 0.000000000 0.000007129 -0.000002009 8 1 0.000000000 -0.000008089 -0.000015028 9 1 0.000000000 0.000008089 -0.000015028 10 1 0.000000000 -0.000019635 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046792 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030097 RMS 0.000011462 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00021 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04974 0.09810 0.10007 0.11305 Eigenvalues --- 0.11709 0.12311 0.12547 0.15947 0.20751 Eigenvalues --- 0.35395 0.35415 0.35898 0.36022 0.37613 Eigenvalues --- 0.37629 0.52726 0.81883 0.84177 Eigenvalue 1 is -2.14D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D12 1 0.51759 0.49949 0.49949 0.48139 0.02212 D2 D11 D4 D3 D9 1 0.02212 0.01175 0.01175 -0.00723 -0.00723 Angle between quadratic step and forces= 22.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016339 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.89D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 R2 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R3 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R4 2.73909 0.00000 0.00000 0.00005 0.00005 2.73914 R5 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R6 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R7 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R8 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R9 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 A1 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A2 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 A3 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A4 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A5 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A6 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A7 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A8 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A9 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A11 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A12 2.00633 -0.00001 0.00000 -0.00009 -0.00009 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 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.101306D-08 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) 1.3351 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0977 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R5 R(3,9) 1.1053 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3351 -DE/DX = 0.0 ! ! R7 R(4,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1366 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9544 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.909 -DE/DX = 0.0 ! ! A4 A(1,3,4) 125.6653 -DE/DX = 0.0 ! ! A5 A(1,3,9) 119.8193 -DE/DX = 0.0 ! ! A6 A(4,3,9) 114.5154 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.6653 -DE/DX = 0.0 ! ! A8 A(3,4,8) 114.5154 -DE/DX = 0.0 ! ! A9 A(5,4,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.909 -DE/DX = 0.0 ! ! A11 A(4,5,7) 123.1366 -DE/DX = 0.0 ! ! A12 A(6,5,7) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,3,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(1,3,4,8) 180.0 -DE/DX = 0.0 ! ! D7 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D11 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RAM1|ZDO|C4H6|JL5810|11-Mar-2013|0||#N Geom=All Check Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Cis-butadiene plan ar AM1 optimisation frequency||0,1|C,0.,-1.5031440165,-0.5229461941|H, 0.,-1.1062453758,-1.5463134084|C,0.,-0.7247317814,0.5617149486|C,0.,0. 7247317814,0.5617149486|C,0.,1.5031440165,-0.5229461941|H,0.,2.5984762 513,-0.4510339915|H,0.,1.1062453758,-1.5463134084|H,0.,1.1833597893,1. 5673661054|H,0.,-1.1833597893,1.5673661054|H,0.,-2.5984762513,-0.45103 39915||Version=EM64W-G09RevC.01|State=1-A1|HF=0.0487972|RMSD=1.796e-01 0|RMSF=1.745e-005|ZeroPoint=0.0857552|Thermal=0.0897756|Dipole=0.,0.,- 0.0162964|DipoleDeriv=-0.2941122,0.,0.,0.,-0.1741936,-0.010418,0.,-0.0 137068,-0.1145819,0.1531925,0.,0.,0.,-0.0030505,-0.0163109,0.,0.059275 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7374,0.,-0.00009217,-0.00004580,0.,0.00011684,0.00010643,0.,-0.0003388 2,0.00000039,0.,0.00014893,-0.00053161,0.,0.36277936,0.,0.02331118,-0. 04064861,0.,0.02591069,-0.00568822,0.,-0.03094550,-0.00188873,0.,-0.00 116504,-0.00257523,0.,0.00017762,-0.00002868,0.,0.00004580,0.00005583, 0.,-0.00010121,-0.00004781,0.,-0.00061867,0.00005919,0.,-0.00069575,-0 .00016300,0.,-0.01591914,0.05092522||0.,-0.00004679,0.00000690,0.,0.00 000713,0.00000201,0.,0.00003097,-0.00002529,0.,-0.00003097,-0.00002529 ,0.,0.00004679,0.00000690,0.,-0.00001964,0.00000135,0.,-0.00000713,0.0 0000201,0.,0.00000809,0.00001503,0.,-0.00000809,0.00001503,0.,0.000019 64,0.00000135|||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 12:28:29 2013.