Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_s eAM1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=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=15,26=1/3(-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_opt_seAM1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.35623 0.64799 1.17531 H -3.81969 0.64799 2.10107 H -5.42623 0.64799 1.17709 C -3.68058 0.64799 0.00055 H -4.21711 0.64799 -0.92521 C -2.14058 0.64799 -0.002 H -1.60712 0.64799 -0.92954 C -1.46103 0.64799 1.17051 H -1.9945 0.64799 2.09804 H -0.39104 0.64799 1.16873 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) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 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 -4.356230 0.647985 1.175312 2 1 0 -3.819694 0.647985 2.101070 3 1 0 -5.426229 0.647985 1.177086 4 6 0 -3.680578 0.647985 0.000552 5 1 0 -4.217115 0.647985 -0.925207 6 6 0 -2.140580 0.647985 -0.002003 7 1 0 -1.607118 0.647985 -0.929536 8 6 0 -1.461034 0.647985 1.170509 9 1 0 -1.994497 0.647985 2.098042 10 1 0 -0.391036 0.647985 1.168734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 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 1 0 0.000000 2.517600 -0.547698 4 6 0 0.000000 0.770000 0.625940 5 1 0 0.000000 1.305000 1.552587 6 6 0 0.000000 -0.770000 0.625940 7 1 0 0.000000 -1.305000 1.552587 8 6 0 0.000000 -1.447600 -0.547698 9 1 0 0.000000 -0.912600 -1.474345 10 1 0 0.000000 -2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204516 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021267378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. 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) = 0.635356572605E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 H 0.000000 0.000000 0.885508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138881 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138881 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 0.872564 0.000000 0.000000 0.000000 8 C 0.000000 4.218153 0.000000 0.000000 9 H 0.000000 0.000000 0.884894 0.000000 10 H 0.000000 0.000000 0.000000 0.885508 Mulliken charges: 1 1 C -0.218153 2 H 0.115106 3 H 0.114492 4 C -0.138881 5 H 0.127436 6 C -0.138881 7 H 0.127436 8 C -0.218153 9 H 0.115106 10 H 0.114492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 4 C -0.011444 6 C -0.011444 8 C 0.011444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0038 Tot= 0.0038 N-N= 7.010212673783D+01 E-N=-1.119049541651D+02 KE=-1.339283481692D+01 Symmetry A1 KE=-6.882769558486D+00 Symmetry A2 KE=-6.311990970973D-01 Symmetry B1 KE=-7.622110895013D-01 Symmetry B2 KE=-5.116655071833D+00 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 0.023514467 0.000000000 -0.045374941 2 1 0.000049887 0.000000000 0.020854149 3 1 -0.019106841 0.000000000 0.004707553 4 6 0.057097659 0.000000000 0.039530443 5 1 -0.001574042 0.000000000 -0.019816701 6 6 -0.056966200 0.000000000 0.039719651 7 1 0.001508290 0.000000000 -0.019821814 8 6 -0.023664872 0.000000000 -0.045296681 9 1 0.000019298 0.000000000 0.020854200 10 1 0.019122353 0.000000000 0.004644139 ------------------------------------------------------------------- Cartesian Forces: Max 0.057097659 RMS 0.024016555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059981213 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=-2.86228095D-02 EMin= 2.36824193D-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)= 0.12637617 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 7.25D-10 for atom 7. 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 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R3 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R4 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R5 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R6 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R7 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R8 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R9 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 A1 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A2 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A3 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A4 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A5 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A6 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A7 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A8 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A11 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 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 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.335596 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 -4.401991 0.647985 1.158979 2 1 0 -3.997043 0.647985 2.173806 3 1 0 -5.491238 0.647985 1.057666 4 6 0 -3.632466 0.647985 0.064359 5 1 0 -4.094062 0.647985 -0.925803 6 6 0 -2.188480 0.647985 0.061964 7 1 0 -1.730172 0.647985 -0.929724 8 6 0 -1.415328 0.647985 1.154024 9 1 0 -1.816907 0.647985 2.170189 10 1 0 -0.326423 0.647985 1.049099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092637 0.000000 3 H 1.093949 1.865043 0.000000 4 C 1.338043 2.140719 2.107532 0.000000 5 H 2.107400 3.101126 2.426159 1.092470 0.000000 6 C 2.470440 2.780427 3.449585 1.443988 2.146375 7 H 3.391356 3.843254 4.253861 2.146375 2.363893 8 C 2.986667 2.775826 4.077049 2.470440 3.391356 9 H 2.775826 2.180140 3.839065 2.780427 3.843254 10 H 4.077049 3.839065 5.164822 3.449585 4.253861 6 7 8 9 10 6 C 0.000000 7 H 1.092470 0.000000 8 C 1.338043 2.107400 0.000000 9 H 2.140719 3.101126 1.092637 0.000000 10 H 2.107532 2.426159 1.093949 1.865043 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 1 0 0.000000 2.582411 -0.412343 4 6 0 0.000000 0.721994 0.577879 5 1 0 0.000000 1.181947 1.568805 6 6 0 0.000000 -0.721994 0.577879 7 1 0 0.000000 -1.181947 1.568805 8 6 0 0.000000 -1.493334 -0.515463 9 1 0 0.000000 -1.090070 -1.530960 10 1 0 0.000000 -2.582411 -0.412343 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044803 5.9677711 4.6325148 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1509404327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_seAM1.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) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. 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) = 0.493878246732E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.001793975 0.000000000 -0.007903455 2 1 -0.000620560 0.000000000 0.002801149 3 1 -0.003363677 0.000000000 0.003413365 4 6 -0.001212492 0.000000000 0.009516497 5 1 -0.003680606 0.000000000 -0.007815807 6 6 0.001244057 0.000000000 0.009512422 7 1 0.003654656 0.000000000 -0.007827974 8 6 -0.001820185 0.000000000 -0.007897460 9 1 0.000629849 0.000000000 0.002799075 10 1 0.003374982 0.000000000 0.003402187 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516497 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008639014 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 TightC=F 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=-1.09518391D-03 EMin= 2.36824193D-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 9.61D-10 for atom 8. 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 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R3 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R4 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R5 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R6 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R7 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R8 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R9 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 A1 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A2 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A3 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A4 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A5 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A6 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A7 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A8 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A11 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 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 0.003002 0.000300 NO Maximum Displacement 0.049469 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 -4.418741 0.647985 1.153676 2 1 0 -4.023211 0.647985 2.176779 3 1 0 -5.514570 0.647985 1.067437 4 6 0 -3.637496 0.647985 0.068321 5 1 0 -4.097966 0.647985 -0.937081 6 6 0 -2.183438 0.647985 0.065909 7 1 0 -1.726306 0.647985 -0.941015 8 6 0 -1.398595 0.647985 1.148666 9 1 0 -1.790729 0.647985 2.173075 10 1 0 -0.303059 0.647985 1.058792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096897 0.000000 3 H 1.099217 1.858706 0.000000 4 C 1.337289 2.143448 2.126414 0.000000 5 H 2.115222 3.114757 2.454558 1.105833 0.000000 6 C 2.485925 2.800096 3.478433 1.454060 2.161344 7 H 3.411296 3.872520 4.287753 2.161344 2.371664 8 C 3.020150 2.818798 4.116776 2.485925 3.411296 9 H 2.818798 2.232485 3.884511 2.800096 3.872520 10 H 4.116776 3.884511 5.211518 3.478433 4.287753 6 7 8 9 10 6 C 0.000000 7 H 1.105833 0.000000 8 C 1.337289 2.115222 0.000000 9 H 2.143448 3.114757 1.096897 0.000000 10 H 2.126414 2.454558 1.099217 1.858706 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 1 0 0.000000 2.605759 -0.422534 4 6 0 0.000000 0.727030 0.573466 5 1 0 0.000000 1.185832 1.579631 6 6 0 0.000000 -0.727030 0.573466 7 1 0 0.000000 -1.185832 1.579631 8 6 0 0.000000 -1.510075 -0.510591 9 1 0 0.000000 -1.116243 -1.534348 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 cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_seAM1.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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. 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) = 0.488720675048E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 0.001718230 0.000000000 -0.003938757 2 1 -0.000382468 0.000000000 0.000199302 3 1 0.000936964 0.000000000 0.001134488 4 6 0.002779456 0.000000000 0.002207509 5 1 0.000536896 0.000000000 0.000388188 6 6 -0.002772117 0.000000000 0.002216718 7 1 -0.000535605 0.000000000 0.000389967 8 6 -0.001731287 0.000000000 -0.003933035 9 1 0.000383127 0.000000000 0.000198032 10 1 -0.000933195 0.000000000 0.001137590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938757 RMS 0.001502321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 TightC=F 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=-1.84523067D-04 EMin= 2.36824193D-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 2.02D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R2 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R3 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R4 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R5 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R6 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R7 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R8 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R9 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 A1 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A2 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A3 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A4 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A5 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A6 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A7 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A8 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A11 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 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 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.027886 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.409133 0.647985 1.150809 2 1 0 -4.008468 0.647985 2.172809 3 1 0 -5.505720 0.647985 1.081563 4 6 0 -3.633627 0.647985 0.065506 5 1 0 -4.094536 0.647985 -0.941623 6 6 0 -2.187316 0.647985 0.063106 7 1 0 -1.729751 0.647985 -0.945545 8 6 0 -1.408213 0.647985 1.145831 9 1 0 -1.805486 0.647985 2.169155 10 1 0 -0.311862 0.647985 1.072948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097733 0.000000 3 H 1.098771 1.852723 0.000000 4 C 1.333902 2.140382 2.130049 0.000000 5 H 2.115949 3.115621 2.466723 1.107585 0.000000 6 C 2.473776 2.787013 3.471176 1.446313 2.155682 7 H 3.402028 3.862213 4.285687 2.155682 2.364788 8 C 3.000924 2.795713 4.098011 2.473776 3.402028 9 H 2.795713 2.202985 3.856759 2.787013 3.862213 10 H 4.098011 3.856759 5.193866 3.471176 4.285687 6 7 8 9 10 6 C 0.000000 7 H 1.107585 0.000000 8 C 1.333902 2.115949 0.000000 9 H 2.140382 3.115621 1.097733 0.000000 10 H 2.130049 2.466723 1.098771 1.852723 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 1 0 0.000000 2.596933 -0.438562 4 6 0 0.000000 0.723156 0.574389 5 1 0 0.000000 1.182394 1.582280 6 6 0 0.000000 -0.723156 0.574389 7 1 0 0.000000 -1.182394 1.582280 8 6 0 0.000000 -1.500462 -0.509627 9 1 0 0.000000 -1.101493 -1.532290 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 cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0372546588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_seAM1.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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. 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) = 0.488204752352E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 -0.001844132 0.000000000 0.001300360 2 1 -0.000252506 0.000000000 0.000079485 3 1 0.000708824 0.000000000 0.000130788 4 6 -0.002430513 0.000000000 -0.002809140 5 1 0.000418744 0.000000000 0.001304146 6 6 0.002421181 0.000000000 -0.002817188 7 1 -0.000414415 0.000000000 0.001305528 8 6 0.001848436 0.000000000 0.001294235 9 1 0.000252769 0.000000000 0.000078647 10 1 -0.000708387 0.000000000 0.000133139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817188 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 TightC=F 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=-1.57721763D-05 EMin= 2.36824193D-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 3.27D-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 -0.00049 0.00021 -0.00029 2.07413 R2 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R3 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 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 0.00013 0.00213 2.52284 R8 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R9 2.07638 -0.00072 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 0.00039 0.00098 0.00138 2.14892 A3 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A4 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A5 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A6 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A7 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A8 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A11 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A12 2.00748 -0.00024 0.00337 -0.00403 -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 0.011107 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 -4.412447 0.647985 1.150733 2 1 0 -4.014343 0.647985 2.173571 3 1 0 -5.507964 0.647985 1.079585 4 6 0 -3.635118 0.647985 0.065345 5 1 0 -4.095209 0.647985 -0.940148 6 6 0 -2.185825 0.647985 0.062941 7 1 0 -1.729072 0.647985 -0.944073 8 6 0 -1.404899 0.647985 1.145744 9 1 0 -1.799608 0.647985 2.169898 10 1 0 -0.309625 0.647985 1.070962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097581 0.000000 3 H 1.097825 1.851407 0.000000 4 C 1.335031 2.142062 2.129844 0.000000 5 H 2.114811 3.114770 2.464792 1.105758 0.000000 6 C 2.478132 2.792533 3.474216 1.449296 2.156835 7 H 3.404220 3.865510 4.286632 2.156835 2.366140 8 C 3.007552 2.804572 4.103598 2.478132 3.404220 9 H 2.804572 2.214738 3.865318 2.792533 3.865510 10 H 4.103598 3.865318 5.198347 3.474216 4.286632 6 7 8 9 10 6 C 0.000000 7 H 1.105758 0.000000 8 C 1.335031 2.114811 0.000000 9 H 2.142062 3.114770 1.097581 0.000000 10 H 2.129844 2.464792 1.097825 1.851407 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 1 0 0.000000 2.599173 -0.436662 4 6 0 0.000000 0.724648 0.574470 5 1 0 0.000000 1.183070 1.580726 6 6 0 0.000000 -0.724648 0.574470 7 1 0 0.000000 -1.183070 1.580726 8 6 0 0.000000 -1.503776 -0.509627 9 1 0 0.000000 -1.107369 -1.533124 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 cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0038918236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_seAM1.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) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. 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) = 0.487977118986E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-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 0.000001361 0.000000000 -0.000013935 2 1 -0.000024087 0.000000000 0.000044453 3 1 0.000072553 0.000000000 0.000042278 4 6 -0.000225259 0.000000000 -0.000343972 5 1 0.000113548 0.000000000 0.000271278 6 6 0.000224117 0.000000000 -0.000344717 7 1 -0.000112647 0.000000000 0.000271653 8 6 -0.000001408 0.000000000 -0.000013930 9 1 0.000024234 0.000000000 0.000044373 10 1 -0.000072413 0.000000000 0.000042518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344717 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 Swapping 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 TightC=F 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=-4.95894526D-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 1.00D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R2 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R3 2.52284 0.00003 0.00013 -0.00005 0.00008 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 -0.00008 -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 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A4 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A5 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A6 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A7 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A8 2.19396 -0.00014 0.00006 -0.00075 -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 0.002124 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 -4.411815 0.647985 1.150652 2 1 0 -4.013220 0.647985 2.173360 3 1 0 -5.507265 0.647985 1.080557 4 6 0 -3.635203 0.647985 0.064702 5 1 0 -4.095499 0.647985 -0.940187 6 6 0 -2.185742 0.647985 0.062297 7 1 0 -1.728783 0.647985 -0.944113 8 6 0 -1.405532 0.647985 1.145666 9 1 0 -1.800732 0.647985 2.169690 10 1 0 -0.310320 0.647985 1.071937 --------------------------------------------------------------------- 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 1.335071 2.142274 2.129925 0.000000 5 H 2.114632 3.114634 2.465054 1.105294 0.000000 6 C 2.477886 2.792179 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477886 3.403925 9 H 2.802890 2.212491 3.863237 2.792179 3.864879 10 H 4.102251 3.863237 5.196953 3.474100 4.286750 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.142274 3.114634 1.097638 0.000000 10 H 2.129925 2.465054 1.097690 1.851051 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 1 0 0.000000 2.598476 -0.437876 4 6 0 0.000000 0.724732 0.574873 5 1 0 0.000000 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533155 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 cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_seAM1.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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. 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) = 0.487971853444E-01 A.U. after 8 cycles NFock= 7 Conv=0.18D-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 0.000046804 0.000000000 0.000006822 2 1 -0.000007125 0.000000000 0.000002021 3 1 -0.000019633 0.000000000 0.000001384 4 6 -0.000031012 0.000000000 -0.000025237 5 1 0.000008114 0.000000000 0.000015015 6 6 0.000030928 0.000000000 -0.000025340 7 1 -0.000008064 0.000000000 0.000015041 8 6 -0.000046781 0.000000000 0.000006977 9 1 0.000007132 0.000000000 0.000001997 10 1 0.000019638 0.000000000 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046804 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 Swapping 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=-8.99383914D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016183 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.44D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07424 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 0.00000 2.52292 R4 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R6 2.08870 -0.00002 -0.00008 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 0.00006 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 0.000407 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691188D-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) 114.9544 -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 -4.411815 0.647985 1.150652 2 1 0 -4.013220 0.647985 2.173360 3 1 0 -5.507265 0.647985 1.080557 4 6 0 -3.635203 0.647985 0.064702 5 1 0 -4.095499 0.647985 -0.940187 6 6 0 -2.185742 0.647985 0.062297 7 1 0 -1.728783 0.647985 -0.944113 8 6 0 -1.405532 0.647985 1.145666 9 1 0 -1.800732 0.647985 2.169690 10 1 0 -0.310320 0.647985 1.071937 --------------------------------------------------------------------- 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 1.335071 2.142274 2.129925 0.000000 5 H 2.114632 3.114634 2.465054 1.105294 0.000000 6 C 2.477886 2.792179 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477886 3.403925 9 H 2.802890 2.212491 3.863237 2.792179 3.864879 10 H 4.102251 3.863237 5.196953 3.474100 4.286750 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.142274 3.114634 1.097638 0.000000 10 H 2.129925 2.465054 1.097690 1.851051 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 1 0 0.000000 2.598476 -0.437876 4 6 0 0.000000 0.724732 0.574873 5 1 0 0.000000 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533155 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 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 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 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 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736413413D+01 E-N=-1.117213006922D+02 KE=-1.339903652530D+01 Symmetry A1 KE=-6.891244460002D+00 Symmetry A2 KE=-6.295779179481D-01 Symmetry B1 KE=-7.796133109659D-01 Symmetry B2 KE=-5.098600836380D+00 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RAM1|ZDO|C4H6|JL8013|22-Oct-2015|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||cis_butadi ene_opt_seAM1||0,1|C,-4.4118154382,0.64798502,1.1506524007|H,-4.013219 7999,0.64798502,2.1733598385|H,-5.5072654528,0.64798502,1.0805572149|C ,-3.6352034909,0.64798502,0.0647015336|H,-4.0954990243,0.64798502,-0.9 401874756|C,-2.1857419222,0.64798502,0.0622971889|H,-1.7287827017,0.64 798502,-0.9441133484|C,-1.4055315413,0.64798502,1.1456656229|H,-1.8007 320925,0.64798502,2.1696897978|H,-0.3103201,0.64798502,1.0719366015||V ersion=EM64W-G09RevD.01|State=1-A1|HF=0.0487972|RMSD=1.789e-009|RMSF=1 .745e-005|Dipole=0.000027,0.,0.0162964|PG=C02V [SGV(C4H6)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:54:23 2015. 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=2,75=-5,116=1,135=40,140=1/1,2,3; 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_seAM1.chk" ----------------------- cis_butadiene_opt_seAM1 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4118154382,0.64798502,1.1506524007 H,0,-4.0132197999,0.64798502,2.1733598385 H,0,-5.5072654528,0.64798502,1.0805572149 C,0,-3.6352034909,0.64798502,0.0647015336 H,0,-4.0954990243,0.64798502,-0.9401874756 C,0,-2.1857419222,0.64798502,0.0622971889 H,0,-1.7287827017,0.64798502,-0.9441133484 C,0,-1.4055315413,0.64798502,1.1456656229 H,0,-1.8007320925,0.64798502,2.1696897978 H,0,-0.3103201,0.64798502,1.0719366015 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) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9544 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1366 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.909 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8193 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.6653 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5154 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5154 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.6653 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1366 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.909 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9544 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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 -4.411815 0.647985 1.150652 2 1 0 -4.013220 0.647985 2.173360 3 1 0 -5.507265 0.647985 1.080557 4 6 0 -3.635203 0.647985 0.064702 5 1 0 -4.095499 0.647985 -0.940187 6 6 0 -2.185742 0.647985 0.062297 7 1 0 -1.728783 0.647985 -0.944113 8 6 0 -1.405532 0.647985 1.145666 9 1 0 -1.800732 0.647985 2.169690 10 1 0 -0.310320 0.647985 1.071937 --------------------------------------------------------------------- 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 1.335071 2.142274 2.129925 0.000000 5 H 2.114632 3.114634 2.465054 1.105294 0.000000 6 C 2.477886 2.792179 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477886 3.403925 9 H 2.802890 2.212491 3.863237 2.792179 3.864879 10 H 4.102251 3.863237 5.196953 3.474100 4.286750 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.142274 3.114634 1.097638 0.000000 10 H 2.129925 2.465054 1.097690 1.851051 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 1 0 0.000000 2.598476 -0.437876 4 6 0 0.000000 0.724732 0.574873 5 1 0 0.000000 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533155 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 cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\cis_butadiene_opt_seAM1.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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. SCF Done: E(RAM1) = 0.487971853445E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=872014. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.38D-02 Max=2.45D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 NDo= 18 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 F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 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 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 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 APT charges: 1 1 C -0.194296 2 H 0.082118 3 H 0.104455 4 C -0.085600 5 H 0.093322 6 C -0.085600 7 H 0.093322 8 C -0.194296 9 H 0.082118 10 H 0.104455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007723 4 C 0.007723 6 C 0.007723 8 C -0.007723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736413413D+01 E-N=-1.117213006931D+02 KE=-1.339903652505D+01 Symmetry A1 KE=-6.891244459877D+00 Symmetry A2 KE=-6.295779179248D-01 Symmetry B1 KE=-7.796133109416D-01 Symmetry B2 KE=-5.098600836305D+00 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) ****** Diagonal vibrational polarizability: 4.3410647 0.2426785 0.2085348 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 1 -0.12 0.00 0.00 0.00 0.22 0.36 0.55 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 1 -0.49 0.00 0.00 0.00 -0.12 -0.04 0.22 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 7 1 0.49 0.00 0.00 0.00 0.12 -0.04 0.22 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.08 0.04 0.00 0.00 9 1 -0.47 0.00 0.00 0.00 -0.48 -0.02 -0.38 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 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 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 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 6 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 8 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 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 1 0.00 0.13 -0.54 0.02 0.00 0.00 -0.48 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 1 0.00 -0.07 0.06 -0.65 0.00 0.00 0.02 0.00 0.00 6 6 0.00 -0.06 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 7 1 0.00 0.07 0.06 0.65 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 -0.12 0.02 0.01 0.00 0.00 -0.12 0.00 0.00 9 1 0.00 0.36 0.18 0.23 0.00 0.00 0.50 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 1 0.48 0.00 0.00 0.00 -0.13 0.48 0.00 0.05 -0.04 4 6 0.03 0.00 0.00 0.00 0.08 0.09 0.00 0.10 0.08 5 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 -0.17 6 6 0.03 0.00 0.00 0.00 0.08 -0.09 0.00 -0.10 0.08 7 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 -0.17 8 6 -0.12 0.00 0.00 0.00 -0.12 0.03 0.00 -0.04 -0.05 9 1 0.50 0.00 0.00 0.00 0.35 0.19 0.00 -0.21 -0.11 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 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 -0.02 0.50 4 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 0.03 -0.04 5 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 -0.12 0.03 6 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 0.03 0.04 7 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 -0.12 -0.03 8 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 0.02 0.03 9 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 -0.45 -0.16 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 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 4 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 -0.42 0.29 5 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 6 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 0.42 0.29 7 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 8 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 9 1 0.00 -0.42 -0.12 0.00 0.16 -0.16 0.00 0.16 -0.16 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 1 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 4 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 5 1 0.00 -0.27 -0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 6 6 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 7 1 0.00 -0.27 0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 8 6 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 9 1 0.00 0.06 -0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 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 1 0.00 0.44 0.01 0.00 -0.50 -0.04 0.00 0.51 0.04 4 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.13 0.29 0.00 0.01 0.03 0.00 -0.01 -0.02 6 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.13 0.29 0.00 0.01 -0.03 0.00 0.01 -0.02 8 6 0.00 0.05 -0.04 0.00 0.03 0.04 0.00 0.03 0.04 9 1 0.00 -0.15 0.43 0.00 0.19 -0.45 0.00 0.19 -0.45 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 0.000046804 0.000000000 0.000006822 2 1 -0.000007125 0.000000000 0.000002021 3 1 -0.000019633 0.000000000 0.000001384 4 6 -0.000031012 0.000000000 -0.000025237 5 1 0.000008114 0.000000000 0.000015015 6 6 0.000030928 0.000000000 -0.000025340 7 1 -0.000008064 0.000000000 0.000015041 8 6 -0.000046781 0.000000000 0.000006977 9 1 0.000007132 0.000000000 0.000001997 10 1 0.000019638 0.000000000 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046804 RMS 0.000017453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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: D6 D5 D8 D7 D11 1 0.51759 0.49949 0.49949 0.48139 0.02212 D1 D12 D3 D4 D10 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 2.99D-13 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 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R3 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R4 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00005 0.00005 2.73914 R6 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R7 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R8 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 R9 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 A1 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 A2 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A3 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A4 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A5 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A6 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A7 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A8 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A9 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A11 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A12 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 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 0.000389 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.101305D-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) 1.0977 -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) 114.9544 -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 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RAM1|ZDO|C4H6|JL8013|22-Oct-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||cis_b utadiene_opt_seAM1||0,1|C,-4.4118154382,0.64798502,1.1506524007|H,-4.0 132197999,0.64798502,2.1733598385|H,-5.5072654528,0.64798502,1.0805572 149|C,-3.6352034909,0.64798502,0.0647015336|H,-4.0954990243,0.64798502 ,-0.9401874756|C,-2.1857419222,0.64798502,0.0622971889|H,-1.7287827017 ,0.64798502,-0.9441133484|C,-1.4055315413,0.64798502,1.1456656229|H,-1 .8007320925,0.64798502,2.1696897978|H,-0.3103201,0.64798502,1.07193660 15||Version=EM64W-G09RevD.01|State=1-A1|HF=0.0487972|RMSD=1.796e-010|R MSF=1.745e-005|ZeroPoint=0.0857552|Thermal=0.0897756|Dipole=0.000027,0 .,0.0162964|DipoleDeriv=-0.1741534,0.,0.0105168,0.,-0.2941122,0.,0.013 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:54:29 2015.