Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. 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 07-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\cisbutadieneoptfreq1.chk Default route: MaxDisk=10GB -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; -------------------- cisbutadieneoptfreq1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.79876 2.05733 -1.17498 H -4.2656 2.05733 -2.10268 H -5.86876 2.05733 -1.17498 C -4.12349 2.05733 0. H -4.65665 2.05733 0.9277 C -2.58349 2.05733 0. H -2.05032 2.05733 0.9277 C -1.90124 2.05733 -1.17094 H -2.42889 2.05733 -2.1018 H -0.83126 2.05733 -1.16459 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 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 -4.798762 2.057330 -1.174977 2 1 0 -4.265598 2.057330 -2.102682 3 1 0 -5.868762 2.057330 -1.174977 4 6 0 -4.123487 2.057330 0.000000 5 1 0 -4.656651 2.057330 0.927705 6 6 0 -2.583487 2.057330 0.000000 7 1 0 -2.050324 2.057330 0.927705 8 6 0 -1.901244 2.057330 -1.170944 9 1 0 -2.428886 2.057330 -2.101801 10 1 0 -0.831263 2.057330 -1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247705 4.6392012 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0901296623 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 15 Cut=1.00D-07 Err=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632938531136E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45731 -0.44313 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17278 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217758 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884655 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139102 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 0.872967 0.000000 0.000000 0.000000 8 C 0.000000 4.217986 0.000000 0.000000 9 H 0.000000 0.000000 0.884907 0.000000 10 H 0.000000 0.000000 0.000000 0.885793 Mulliken charges: 1 1 C -0.217758 2 H 0.115345 3 H 0.114028 4 C -0.138646 5 H 0.127787 6 C -0.139102 7 H 0.127033 8 C -0.217986 9 H 0.115093 10 H 0.114207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011614 4 C -0.010859 6 C -0.012069 8 C 0.011313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0042 Y= 0.0012 Z= 0.0000 Tot= 0.0044 N-N= 7.009012966230D+01 E-N=-1.118820599771D+02 KE=-1.339261963026D+01 Symmetry A' KE=-1.199923423431D+01 Symmetry A" KE=-1.393385395949D+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 0.023091753 0.000000000 0.045572220 2 1 0.000482022 0.000000000 -0.020546958 3 1 -0.019252780 0.000000000 -0.004728917 4 6 0.057752935 0.000000000 -0.040276120 5 1 -0.001744149 0.000000000 0.019559863 6 6 -0.056773766 0.000000000 -0.039473908 7 1 0.001587559 0.000000000 0.019926124 8 6 -0.024033734 0.000000000 0.045136233 9 1 -0.000365804 0.000000000 -0.020581754 10 1 0.019255964 0.000000000 -0.004586784 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752935 RMS 0.024069476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060329781 RMS 0.016237173 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 0.01463 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=-2.80010770D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.12210678 RMS(Int)= 0.00587651 Iteration 2 RMS(Cart)= 0.00814216 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00004114 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01805 0.00000 0.04347 0.04347 2.06548 R2 2.02201 0.01925 0.00000 0.04636 0.04636 2.06836 R3 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R4 2.02201 0.01783 0.00000 0.04292 0.04292 2.06493 R5 2.91018 -0.06033 0.00000 -0.18566 -0.18566 2.72452 R6 2.02201 0.01807 0.00000 0.04350 0.04350 2.06551 R7 2.56096 -0.01984 0.00000 -0.03371 -0.03371 2.52725 R8 2.02201 0.01809 0.00000 0.04355 0.04355 2.06555 R9 2.02201 0.01923 0.00000 0.04630 0.04630 2.06830 A1 2.09241 -0.00981 0.00000 -0.05027 -0.05027 2.04214 A2 2.09836 0.01005 0.00000 0.05153 0.05153 2.14988 A3 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09116 A4 2.09836 -0.00332 0.00000 -0.00257 -0.00257 2.09579 A5 2.09241 0.02328 0.00000 0.09049 0.09049 2.18290 A6 2.09241 -0.01997 0.00000 -0.08792 -0.08792 2.00449 A7 2.09241 -0.01977 0.00000 -0.08757 -0.08757 2.00484 A8 2.09836 0.02225 0.00000 0.08649 0.08649 2.18484 A9 2.09241 -0.00248 0.00000 0.00108 0.00108 2.09350 A10 2.09836 0.01008 0.00000 0.05170 0.05170 2.15005 A11 2.09241 -0.00029 0.00000 -0.00148 -0.00148 2.09093 A12 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04220 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 0.060330 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.319056 0.001800 NO RMS Displacement 0.126148 0.001200 NO Predicted change in Energy=-1.524226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.840566 2.057330 -1.158892 2 1 0 -4.434435 2.057330 -2.173641 3 1 0 -5.930603 2.057330 -1.059818 4 6 0 -4.073285 2.057330 -0.063432 5 1 0 -4.533562 2.057330 0.927613 6 6 0 -2.631533 2.057330 -0.061848 7 1 0 -2.172957 2.057330 0.930322 8 6 0 -1.859772 2.057330 -1.154056 9 1 0 -2.261541 2.057330 -2.170582 10 1 0 -0.770209 2.057330 -1.050225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093004 0.000000 3 H 1.094530 1.865240 0.000000 4 C 1.337443 2.140890 2.107705 0.000000 5 H 2.108970 3.102837 2.429322 1.092715 0.000000 6 C 2.466442 2.776711 3.446710 1.441753 2.144003 7 H 3.388355 3.840425 4.252124 2.144479 2.360607 8 C 2.980799 2.769195 4.071922 2.467611 3.388584 9 H 2.770359 2.172896 3.833512 2.778938 3.841991 10 H 4.071808 3.832573 5.160404 3.447328 4.251432 6 7 8 9 10 6 C 0.000000 7 H 1.093020 0.000000 8 C 1.337361 2.107776 0.000000 9 H 2.140947 3.102169 1.093043 0.000000 10 H 2.107467 2.426988 1.094499 1.865281 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530092 -1.485177 0.000000 2 1 0 0.515109 -1.804886 0.000000 3 1 0 -1.290610 -2.272329 0.000000 4 6 0 -0.902580 -0.200651 0.000000 5 1 0 -1.963255 0.062013 0.000000 6 6 0 0.000000 0.923627 0.000000 7 1 0 -0.485537 1.902885 0.000000 8 6 0 1.334758 0.840226 0.000000 9 1 0 1.874881 -0.110043 0.000000 10 1 0 1.936893 1.754207 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6836801 5.9886697 4.6440501 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1773378992 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\cisbutadieneoptfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003011 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=1.35D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494027420555E-01 A.U. after 11 cycles NFock= 10 Conv=0.18D-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 0.000386085 0.000000000 0.007107638 2 1 -0.000687856 0.000000000 -0.002556757 3 1 -0.002994700 0.000000000 -0.003429825 4 6 -0.002646344 0.000000000 -0.008792682 5 1 -0.003919230 0.000000000 0.007555882 6 6 0.002990853 0.000000000 -0.008323558 7 1 0.003714455 0.000000000 0.007508325 8 6 -0.000592012 0.000000000 0.006893623 9 1 0.000713380 0.000000000 -0.002532894 10 1 0.003035368 0.000000000 -0.003429751 ------------------------------------------------------------------- Cartesian Forces: Max 0.008792682 RMS 0.003913005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009862165 RMS 0.003212794 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.52D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.21584 0.22001 Eigenvalues --- 0.33796 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38681 0.53930 0.54657 RFO step: Lambda=-1.23932857D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00512. Iteration 1 RMS(Cart)= 0.02525266 RMS(Int)= 0.00009906 Iteration 2 RMS(Cart)= 0.00011351 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06548 0.00212 0.00022 0.00741 0.00763 2.07311 R2 2.06836 0.00267 0.00024 0.00901 0.00925 2.07761 R3 2.52740 0.00097 -0.00017 0.00048 0.00031 2.52771 R4 2.06493 0.00850 0.00022 0.02456 0.02478 2.08972 R5 2.72452 0.00986 -0.00095 0.02735 0.02640 2.75092 R6 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R7 2.52725 0.00106 -0.00017 0.00064 0.00047 2.52771 R8 2.06555 0.00209 0.00022 0.00734 0.00757 2.07312 R9 2.06830 0.00270 0.00024 0.00907 0.00931 2.07761 A1 2.04214 -0.00364 -0.00026 -0.02458 -0.02484 2.01730 A2 2.14988 -0.00035 0.00026 -0.00024 0.00003 2.14991 A3 2.09116 0.00399 -0.00001 0.02482 0.02481 2.11598 A4 2.09579 -0.00162 -0.00001 -0.00815 -0.00816 2.08763 A5 2.18290 0.00248 0.00046 0.01477 0.01524 2.19814 A6 2.00449 -0.00086 -0.00045 -0.00663 -0.00708 1.99742 A7 2.00484 -0.00086 -0.00045 -0.00691 -0.00736 1.99748 A8 2.18484 0.00219 0.00044 0.01328 0.01373 2.19857 A9 2.09350 -0.00132 0.00001 -0.00637 -0.00637 2.08713 A10 2.15005 -0.00036 0.00026 -0.00025 0.00002 2.15007 A11 2.09093 0.00401 -0.00001 0.02492 0.02491 2.11584 A12 2.04220 -0.00365 -0.00026 -0.02467 -0.02493 2.01727 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 0.009862 0.000450 NO RMS Force 0.003213 0.000300 NO Maximum Displacement 0.068922 0.001800 NO RMS Displacement 0.025206 0.001200 NO Predicted change in Energy=-6.238346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.863396 2.057330 -1.153480 2 1 0 -4.470907 2.057330 -2.177907 3 1 0 -5.959248 2.057330 -1.064933 4 6 0 -4.079892 2.057330 -0.069361 5 1 0 -4.539027 2.057330 0.936648 6 6 0 -2.624171 2.057330 -0.067122 7 1 0 -2.168009 2.057330 0.940386 8 6 0 -1.836870 2.057330 -1.148487 9 1 0 -2.225599 2.057330 -2.174354 10 1 0 -0.741345 2.057330 -1.055951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097041 0.000000 3 H 1.099424 1.858460 0.000000 4 C 1.337607 2.144495 2.126769 0.000000 5 H 2.115148 3.115300 2.454252 1.105830 0.000000 6 C 2.488835 2.804611 3.481144 1.455722 2.161996 7 H 3.413119 3.876479 4.288916 2.162148 2.371021 8 C 3.026530 2.828048 4.123225 2.489109 3.413128 9 H 2.828455 2.245311 3.894991 2.805244 3.876891 10 H 4.123205 3.894665 5.217912 3.481272 4.288688 6 7 8 9 10 6 C 0.000000 7 H 1.105964 0.000000 8 C 1.337608 2.114957 0.000000 9 H 2.144594 3.115272 1.097047 0.000000 10 H 2.126692 2.453718 1.099426 1.858449 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534770 -1.504691 0.000000 2 1 0 0.512501 -1.831376 0.000000 3 1 0 -1.283279 -2.309967 0.000000 4 6 0 -0.900230 -0.217978 0.000000 5 1 0 -1.974339 0.044983 0.000000 6 6 0 0.000000 0.926012 0.000000 7 1 0 -0.508153 1.908324 0.000000 8 6 0 1.336594 0.873939 0.000000 9 1 0 1.900939 -0.066819 0.000000 10 1 0 1.942766 1.791159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8503099 5.8245396 4.5527326 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9008784616 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\cisbutadieneoptfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004656 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489064574751E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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 0.002209180 0.000000000 0.004250866 2 1 -0.000280210 0.000000000 -0.000020037 3 1 0.001072861 0.000000000 -0.001091231 4 6 0.003945923 0.000000000 -0.002747168 5 1 0.000572797 0.000000000 -0.000401415 6 6 -0.003842080 0.000000000 -0.002653774 7 1 -0.000628496 0.000000000 -0.000455928 8 6 -0.002259421 0.000000000 0.004227328 9 1 0.000275426 0.000000000 -0.000008462 10 1 -0.001065979 0.000000000 -0.001100179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250866 RMS 0.001796130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007520528 RMS 0.001843845 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.96D-04 DEPred=-6.24D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 8.4853D-01 2.1848D-01 Trust test= 7.96D-01 RLast= 7.28D-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 0.11574 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24305 Eigenvalues --- 0.31408 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43014 0.53930 0.65458 RFO step: Lambda=-2.14069038D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.16148. Iteration 1 RMS(Cart)= 0.01421204 RMS(Int)= 0.00007157 Iteration 2 RMS(Cart)= 0.00007031 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07311 -0.00008 -0.00123 0.00244 0.00121 2.07432 R2 2.07761 -0.00116 -0.00149 0.00051 -0.00098 2.07663 R3 2.52771 -0.00430 -0.00005 -0.00671 -0.00676 2.52095 R4 2.08972 -0.00060 -0.00400 0.00765 0.00365 2.09337 R5 2.75092 -0.00752 -0.00426 -0.01204 -0.01631 2.73461 R6 2.08997 -0.00067 -0.00395 0.00736 0.00341 2.09338 R7 2.52771 -0.00432 -0.00008 -0.00667 -0.00675 2.52096 R8 2.07312 -0.00009 -0.00122 0.00240 0.00118 2.07430 R9 2.07761 -0.00115 -0.00150 0.00054 -0.00096 2.07665 A1 2.01730 -0.00088 0.00401 -0.01355 -0.00954 2.00776 A2 2.14991 -0.00032 0.00000 -0.00221 -0.00221 2.14769 A3 2.11598 0.00120 -0.00401 0.01576 0.01175 2.12773 A4 2.08763 0.00125 0.00132 0.00243 0.00375 2.09138 A5 2.19814 -0.00177 -0.00246 -0.00199 -0.00445 2.19369 A6 1.99742 0.00051 0.00114 -0.00044 0.00070 1.99812 A7 1.99748 0.00051 0.00119 -0.00060 0.00059 1.99807 A8 2.19857 -0.00183 -0.00222 -0.00276 -0.00498 2.19359 A9 2.08713 0.00132 0.00103 0.00336 0.00439 2.09152 A10 2.15007 -0.00034 0.00000 -0.00230 -0.00230 2.14777 A11 2.11584 0.00121 -0.00402 0.01587 0.01185 2.12769 A12 2.01727 -0.00088 0.00403 -0.01357 -0.00955 2.00773 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 0.007521 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.035922 0.001800 NO RMS Displacement 0.014231 0.001200 NO Predicted change in Energy=-1.271471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.851855 2.057330 -1.150890 2 1 0 -4.452149 2.057330 -2.173212 3 1 0 -5.948491 2.057330 -1.080322 4 6 0 -4.075442 2.057330 -0.066079 5 1 0 -4.536247 2.057330 0.941292 6 6 0 -2.628351 2.057330 -0.063626 7 1 0 -2.171007 2.057330 0.945329 8 6 0 -1.848360 2.057330 -1.145876 9 1 0 -2.244608 2.057330 -2.169530 10 1 0 -0.751953 2.057330 -1.071646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097682 0.000000 3 H 1.098904 1.852957 0.000000 4 C 1.334029 2.140541 2.130023 0.000000 5 H 2.115853 3.115639 2.466040 1.107762 0.000000 6 C 2.475099 2.788654 3.472319 1.447093 2.156369 7 H 3.403099 3.863794 4.286333 2.156344 2.365244 8 C 3.003500 2.799132 4.100656 2.475047 3.403088 9 H 2.799172 2.207544 3.860716 2.788631 3.863784 10 H 4.100668 3.860686 5.196545 3.472282 4.286350 6 7 8 9 10 6 C 0.000000 7 H 1.107769 0.000000 8 C 1.334036 2.115948 0.000000 9 H 2.140582 3.115728 1.097671 0.000000 10 H 2.130017 2.466151 1.098916 1.852935 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332504 -0.859818 0.000000 2 1 0 1.886546 0.087781 0.000000 3 1 0 1.957294 -1.763824 0.000000 4 6 0 0.000000 -0.923585 0.000000 5 1 0 -0.504420 -1.909839 0.000000 6 6 0 -0.899427 0.210042 0.000000 7 1 0 -1.974536 -0.056967 0.000000 8 6 0 -0.534232 1.493118 0.000000 9 1 0 0.514516 1.817169 0.000000 10 1 0 -1.272465 2.307139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8040474 5.9058223 4.5999853 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0246542056 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\cisbutadieneoptfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784667 0.000000 0.000000 -0.619917 Ang= -76.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=1.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488155421635E-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 -0.001645853 0.000000000 -0.001076783 2 1 -0.000232154 0.000000000 -0.000086986 3 1 0.000797348 0.000000000 -0.000161275 4 6 -0.001882720 0.000000000 0.002723357 5 1 0.000523061 0.000000000 -0.001398442 6 6 0.001860045 0.000000000 0.002712372 7 1 -0.000512234 0.000000000 -0.001413029 8 6 0.001670614 0.000000000 -0.001046224 9 1 0.000224370 0.000000000 -0.000088377 10 1 -0.000802477 0.000000000 -0.000164614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723357 RMS 0.001087391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440315 RMS 0.000740533 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= -9.09D-05 DEPred=-1.27D-04 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.4853D-01 9.1806D-02 Trust test= 7.15D-01 RLast= 3.06D-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 0.10954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16481 0.21998 0.23265 Eigenvalues --- 0.36279 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39684 0.42719 0.53930 0.75806 RFO step: Lambda=-1.63320579D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.22187. Iteration 1 RMS(Cart)= 0.00211983 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00027 0.00001 -0.00026 2.07406 R2 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 R3 2.52095 0.00171 0.00150 0.00046 0.00196 2.52291 R4 2.09337 -0.00149 -0.00081 -0.00305 -0.00386 2.08951 R5 2.73461 0.00244 0.00362 0.00039 0.00400 2.73862 R6 2.09338 -0.00150 -0.00076 -0.00311 -0.00387 2.08951 R7 2.52096 0.00169 0.00150 0.00043 0.00193 2.52289 R8 2.07430 0.00000 -0.00026 0.00001 -0.00025 2.07404 R9 2.07665 -0.00081 0.00021 -0.00226 -0.00204 2.07461 A1 2.00776 -0.00025 0.00212 -0.00281 -0.00069 2.00707 A2 2.14769 0.00027 0.00049 0.00074 0.00123 2.14892 A3 2.12773 -0.00002 -0.00261 0.00207 -0.00054 2.12719 A4 2.09138 -0.00026 -0.00083 0.00043 -0.00040 2.09098 A5 2.19369 0.00030 0.00099 -0.00077 0.00021 2.19390 A6 1.99812 -0.00004 -0.00016 0.00034 0.00018 1.99830 A7 1.99807 -0.00003 -0.00013 0.00035 0.00021 1.99829 A8 2.19359 0.00031 0.00110 -0.00081 0.00030 2.19389 A9 2.09152 -0.00028 -0.00097 0.00046 -0.00051 2.09101 A10 2.14777 0.00026 0.00051 0.00067 0.00118 2.14895 A11 2.12769 -0.00001 -0.00263 0.00211 -0.00052 2.12717 A12 2.00773 -0.00024 0.00212 -0.00278 -0.00066 2.00706 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 0.002440 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-1.637784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.853790 2.057330 -1.150833 2 1 0 -4.455632 2.057330 -2.173609 3 1 0 -5.949299 2.057330 -1.079484 4 6 0 -4.076520 2.057330 -0.065361 5 1 0 -4.536641 2.057330 0.940079 6 6 0 -2.627310 2.057330 -0.062933 7 1 0 -2.170575 2.057330 0.944049 8 6 0 -1.846420 2.057330 -1.145796 9 1 0 -2.241126 2.057330 -2.169903 10 1 0 -0.751152 2.057330 -1.070768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097543 0.000000 3 H 1.097829 1.851526 0.000000 4 C 1.335065 2.142063 2.129729 0.000000 5 H 2.114828 3.114741 2.464597 1.105722 0.000000 6 C 2.478052 2.792439 3.474045 1.449213 2.156752 7 H 3.404141 3.865394 4.286425 2.156742 2.366069 8 C 3.007375 2.804351 4.103415 2.478041 3.404139 9 H 2.804375 2.214509 3.865173 2.792449 3.865408 10 H 4.103420 3.865156 5.198154 3.474035 4.286424 6 7 8 9 10 6 C 0.000000 7 H 1.105721 0.000000 8 C 1.335059 2.114835 0.000000 9 H 2.142069 3.114751 1.097537 0.000000 10 H 2.129718 2.464599 1.097835 1.851518 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333574 -0.861647 0.000000 2 1 0 1.889244 0.084837 0.000000 3 1 0 1.956755 -1.765458 0.000000 4 6 0 0.000000 -0.924712 0.000000 5 1 0 -0.503655 -1.909066 0.000000 6 6 0 -0.900348 0.210890 0.000000 7 1 0 -1.973619 -0.055020 0.000000 8 6 0 -0.534807 1.494931 0.000000 9 1 0 0.513447 1.820127 0.000000 10 1 0 -1.272691 2.307807 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953171 5.8918802 4.5910972 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0047990780 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\cisbutadieneoptfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=7.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977225925E-01 A.U. after 8 cycles NFock= 7 Conv=0.63D-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 -0.000000721 0.000000000 0.000089086 2 1 -0.000027826 0.000000000 -0.000064265 3 1 0.000071846 0.000000000 -0.000066599 4 6 -0.000293283 0.000000000 0.000293484 5 1 0.000098457 0.000000000 -0.000251638 6 6 0.000282442 0.000000000 0.000298572 7 1 -0.000095732 0.000000000 -0.000252268 8 6 0.000013672 0.000000000 0.000087578 9 1 0.000025070 0.000000000 -0.000066468 10 1 -0.000073923 0.000000000 -0.000067481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298572 RMS 0.000133197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269786 RMS 0.000087687 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= -1.78D-05 DEPred=-1.64D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-03 DXNew= 8.4853D-01 2.4538D-02 Trust test= 1.09D+00 RLast= 8.18D-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 0.10711 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16641 0.21997 0.23258 Eigenvalues --- 0.35288 0.36801 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43491 0.53931 0.77056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99876673D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10351 -0.10351 Iteration 1 RMS(Cart)= 0.00092509 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.55D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07406 0.00005 -0.00003 0.00019 0.00017 2.07422 R2 2.07460 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 R3 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R4 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08866 R5 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R6 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08865 R7 2.52289 0.00002 0.00020 -0.00019 0.00001 2.52290 R8 2.07404 0.00005 -0.00003 0.00020 0.00018 2.07422 R9 2.07461 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 A1 2.00707 -0.00008 -0.00007 -0.00063 -0.00070 2.00638 A2 2.14892 0.00003 0.00013 0.00008 0.00021 2.14913 A3 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12768 A4 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09123 A5 2.19390 -0.00013 0.00002 -0.00069 -0.00067 2.19323 A6 1.99830 0.00008 0.00002 0.00040 0.00042 1.99872 A7 1.99829 0.00008 0.00002 0.00040 0.00042 1.99871 A8 2.19389 -0.00013 0.00003 -0.00069 -0.00066 2.19323 A9 2.09101 0.00005 -0.00005 0.00029 0.00024 2.09125 A10 2.14895 0.00002 0.00012 0.00006 0.00019 2.14914 A11 2.12717 0.00005 -0.00005 0.00056 0.00050 2.12767 A12 2.00706 -0.00008 -0.00007 -0.00062 -0.00069 2.00637 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 0.000270 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-5.117845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.853197 2.057330 -1.150684 2 1 0 -4.454534 2.057330 -2.173358 3 1 0 -5.948641 2.057330 -1.080612 4 6 0 -4.076656 2.057330 -0.064695 5 1 0 -4.537008 2.057330 0.940142 6 6 0 -2.627182 2.057330 -0.062263 7 1 0 -2.170210 2.057330 0.944114 8 6 0 -1.847005 2.057330 -1.145646 9 1 0 -2.242231 2.057330 -2.169653 10 1 0 -0.751799 2.057330 -1.071904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864812 4.286731 2.156903 2.366802 8 C 3.006196 2.802749 4.102152 2.477862 3.403914 9 H 2.802755 2.212306 3.863092 2.792124 3.864819 10 H 4.102154 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464998 1.097685 1.851065 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 -0.860780 0.000000 2 1 0 1.888561 0.086171 0.000000 3 1 0 1.957875 -1.763598 0.000000 4 6 0 0.000000 -0.925062 0.000000 5 1 0 -0.502798 -1.909347 0.000000 6 6 0 -0.900790 0.210525 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 6 0 -0.534711 1.494418 0.000000 9 1 0 0.513708 1.819398 0.000000 10 1 0 -1.271745 2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077706456 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\cisbutadieneoptfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000122 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=1.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971831849E-01 A.U. after 8 cycles NFock= 7 Conv=0.21D-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 0.000038312 0.000000000 -0.000013067 2 1 -0.000009162 0.000000000 -0.000007104 3 1 -0.000025691 0.000000000 -0.000005903 4 6 -0.000007784 0.000000000 0.000026211 5 1 0.000006167 0.000000000 -0.000000261 6 6 0.000008416 0.000000000 0.000021689 7 1 -0.000004888 0.000000000 -0.000000026 8 6 -0.000038400 0.000000000 -0.000009175 9 1 0.000008471 0.000000000 -0.000006857 10 1 0.000024559 0.000000000 -0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038400 RMS 0.000014294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025262 RMS 0.000010744 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= -5.39D-07 DEPred=-5.12D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.19D-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 0.10309 0.15915 0.16000 Eigenvalues --- 0.16000 0.16004 0.16412 0.21989 0.22223 Eigenvalues --- 0.35722 0.37128 0.37230 0.37230 0.37231 Eigenvalues --- 0.39416 0.43939 0.53937 0.76097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.60066870D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07998 -0.08734 0.00736 Iteration 1 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.09D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R2 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 R3 2.52290 0.00002 -0.00001 0.00006 0.00004 2.52294 R4 2.08866 0.00000 -0.00004 0.00002 -0.00002 2.08863 R5 2.73911 0.00000 0.00001 0.00000 0.00001 2.73912 R6 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R7 2.52290 0.00001 -0.00001 0.00005 0.00003 2.52294 R8 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R9 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 A1 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 A2 2.14913 0.00001 0.00001 0.00007 0.00008 2.14921 A3 2.12768 0.00000 0.00004 0.00000 0.00004 2.12772 A4 2.09123 0.00002 0.00002 0.00007 0.00009 2.09133 A5 2.19323 -0.00002 -0.00005 -0.00005 -0.00011 2.19312 A6 1.99872 0.00000 0.00003 -0.00002 0.00001 1.99873 A7 1.99871 0.00001 0.00003 -0.00001 0.00002 1.99873 A8 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A9 2.09125 0.00002 0.00002 0.00006 0.00008 2.09133 A10 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A11 2.12767 0.00000 0.00004 0.00000 0.00004 2.12772 A12 2.00637 -0.00001 -0.00005 -0.00006 -0.00011 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 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-8.152602D-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) 114.957 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1362 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9068 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8189 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.663 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5178 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6627 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1365 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9068 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9567 -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 -4.853197 2.057330 -1.150684 2 1 0 -4.454534 2.057330 -2.173358 3 1 0 -5.948641 2.057330 -1.080612 4 6 0 -4.076656 2.057330 -0.064695 5 1 0 -4.537008 2.057330 0.940142 6 6 0 -2.627182 2.057330 -0.062263 7 1 0 -2.170210 2.057330 0.944114 8 6 0 -1.847005 2.057330 -1.145646 9 1 0 -2.242231 2.057330 -2.169653 10 1 0 -0.751799 2.057330 -1.071904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864812 4.286731 2.156903 2.366802 8 C 3.006196 2.802749 4.102152 2.477862 3.403914 9 H 2.802755 2.212306 3.863092 2.792124 3.864819 10 H 4.102154 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464998 1.097685 1.851065 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 -0.860780 0.000000 2 1 0 1.888561 0.086171 0.000000 3 1 0 1.957875 -1.763598 0.000000 4 6 0 0.000000 -0.925062 0.000000 5 1 0 -0.502798 -1.909347 0.000000 6 6 0 -0.900790 0.210525 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 6 0 -0.534711 1.494418 0.000000 9 1 0 0.513708 1.819398 0.000000 10 1 0 -1.271745 2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 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 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888022 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111978 10 H 0.112676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000777064557D+01 E-N=-1.117220019268D+02 KE=-1.339907637524D+01 Symmetry A' KE=-1.198988107219D+01 Symmetry A" KE=-1.409195303047D+00 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RAM1|ZDO|C4H6|PW1413|07-Feb-2016|0 ||# opt freq am1 geom=connectivity||cisbutadieneoptfreq1||0,1|C,-4.853 1966692,2.05733022,-1.150683937|H,-4.4545343174,2.05733022,-2.17335847 53|H,-5.9486411951,2.05733022,-1.0806123902|C,-4.0766556986,2.05733022 ,-0.0646951926|H,-4.5370082404,2.05733022,0.9401421303|C,-2.6271817711 ,2.05733022,-0.0622631173|H,-2.1702098057,2.05733022,0.9441142169|C,-1 .8470045816,2.05733022,-1.1456461146|H,-2.2422313824,2.05733022,-2.169 6527388|H,-0.7517992884,2.05733022,-1.0719037913||Version=EM64W-G09Rev D.01|State=1-A'|HF=0.0487972|RMSD=2.135e-009|RMSF=1.429e-005|Dipole=0. 0000282,0.,-0.0162986|PG=CS [SG(C4H6)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 07 11:36:23 2016. 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=40,140=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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\cisbutadieneoptfreq1.chk" -------------------- cisbutadieneoptfreq1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8531966692,2.05733022,-1.150683937 H,0,-4.4545343174,2.05733022,-2.1733584753 H,0,-5.9486411951,2.05733022,-1.0806123902 C,0,-4.0766556986,2.05733022,-0.0646951926 H,0,-4.5370082404,2.05733022,0.9401421303 C,0,-2.6271817711,2.05733022,-0.0622631173 H,0,-2.1702098057,2.05733022,0.9441142169 C,0,-1.8470045816,2.05733022,-1.1456461146 H,0,-2.2422313824,2.05733022,-2.1696527388 H,0,-0.7517992884,2.05733022,-1.0719037913 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) 114.957 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1362 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9068 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8189 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.663 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5181 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5178 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.6627 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8195 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1365 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9068 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9567 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 -4.853197 2.057330 -1.150684 2 1 0 -4.454534 2.057330 -2.173358 3 1 0 -5.948641 2.057330 -1.080612 4 6 0 -4.076656 2.057330 -0.064695 5 1 0 -4.537008 2.057330 0.940142 6 6 0 -2.627182 2.057330 -0.062263 7 1 0 -2.170210 2.057330 0.944114 8 6 0 -1.847005 2.057330 -1.145646 9 1 0 -2.242231 2.057330 -2.169653 10 1 0 -0.751799 2.057330 -1.071904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864812 4.286731 2.156903 2.366802 8 C 3.006196 2.802749 4.102152 2.477862 3.403914 9 H 2.802755 2.212306 3.863092 2.792124 3.864819 10 H 4.102154 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464998 1.097685 1.851065 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 -0.860780 0.000000 2 1 0 1.888561 0.086171 0.000000 3 1 0 1.957875 -1.763598 0.000000 4 6 0 0.000000 -0.925062 0.000000 5 1 0 -0.502798 -1.909347 0.000000 6 6 0 -0.900790 0.210525 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 6 0 -0.534711 1.494418 0.000000 9 1 0 0.513708 1.819398 0.000000 10 1 0 -1.271745 2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077706456 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\cisbutadieneoptfreq1.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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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) = 0.487971831851E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-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=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.88D-01 Max=2.86D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.89D-02 Max=2.58D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.00D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=7.39D-04 Max=2.71D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.93D-05 Max=3.62D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=6.95D-06 Max=3.65D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=8.31D-07 Max=3.07D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 2 RMS=8.63D-08 Max=2.81D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=9.33D-09 Max=3.22D-08 NDo= 33 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 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 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888022 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111978 10 H 0.112676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 APT charges: 1 1 C -0.194300 2 H 0.082122 3 H 0.104452 4 C -0.085602 5 H 0.093326 6 C -0.085602 7 H 0.093327 8 C -0.194299 9 H 0.082123 10 H 0.104451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007725 4 C 0.007724 6 C 0.007726 8 C -0.007725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000777064557D+01 E-N=-1.117220019275D+02 KE=-1.339907637495D+01 Symmetry A' KE=-1.198988107196D+01 Symmetry A" KE=-1.409195302997D+00 Exact polarizability: 48.191 -5.710 50.860 0.000 0.000 6.766 Approx polarizability: 34.162 -0.585 34.435 0.000 0.000 4.951 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 --- -39.9868 -5.7384 -3.4893 -2.2529 -0.0003 0.0148 Low frequencies --- 0.0467 312.4530 485.1737 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2217177 0.2294839 4.3418455 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 A" A' A" Frequencies -- -39.9867 312.4530 485.1737 Red. masses -- 1.4869 2.6016 1.1394 Frc consts -- 0.0014 0.1496 0.1580 IR Inten -- 0.0000 0.0339 7.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.47 -0.31 0.37 0.00 0.00 0.00 -0.38 3 1 0.00 0.00 -0.12 0.15 0.40 0.00 0.00 0.00 0.55 4 6 0.00 0.00 -0.12 -0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.49 0.05 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.12 -0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.49 -0.10 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 0.21 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.47 0.29 -0.39 0.00 0.00 0.00 -0.38 10 1 0.00 0.00 0.12 0.42 0.05 0.00 0.00 0.00 0.55 4 5 6 A' A" A" Frequencies -- 587.7352 695.3550 942.5824 Red. masses -- 2.1426 1.3095 1.1496 Frc consts -- 0.4361 0.3730 0.6018 IR Inten -- 0.2944 0.0000 39.9595 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 2 1 0.46 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 3 1 -0.25 -0.27 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 4 6 0.07 0.20 0.00 0.00 0.00 0.12 0.00 0.00 0.08 5 1 0.14 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 6 6 -0.21 -0.02 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 1 -0.17 -0.11 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 8 6 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 0.14 -0.50 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 10 1 0.32 0.18 0.00 0.00 0.00 0.56 0.00 0.00 0.19 7 8 9 A' A" A" Frequencies -- 958.7966 997.4969 1051.0381 Red. masses -- 1.3903 1.4270 1.3836 Frc consts -- 0.7531 0.8366 0.9005 IR Inten -- 0.0231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 2 1 0.36 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.50 3 1 -0.51 -0.24 0.00 0.00 0.00 0.02 0.00 0.00 -0.48 4 6 -0.03 0.05 0.00 0.00 0.00 0.14 0.00 0.00 -0.05 5 1 0.09 -0.02 0.00 0.00 0.00 -0.65 0.00 0.00 0.02 6 6 0.04 -0.04 0.00 0.00 0.00 -0.14 0.00 0.00 0.05 7 1 0.00 0.09 0.00 0.00 0.00 0.65 0.00 0.00 -0.02 8 6 0.09 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 9 1 -0.08 0.39 0.00 0.00 0.00 0.23 0.00 0.00 0.50 10 1 -0.35 -0.44 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 10 11 12 A" A' A' Frequencies -- 1054.8934 1085.6019 1187.8505 Red. masses -- 1.3389 1.6557 1.4580 Frc consts -- 0.8778 1.1496 1.2121 IR Inten -- 91.9516 2.8771 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.05 -0.12 0.00 0.06 0.00 0.00 2 1 0.00 0.00 0.50 -0.36 0.16 0.00 0.22 -0.10 0.00 3 1 0.00 0.00 0.48 0.46 0.20 0.00 0.07 -0.01 0.00 4 6 0.00 0.00 0.03 0.02 0.12 0.00 0.00 -0.13 0.00 5 1 0.00 0.00 0.02 -0.16 0.20 0.00 0.52 -0.38 0.00 6 6 0.00 0.00 0.03 -0.12 0.01 0.00 -0.12 0.03 0.00 7 1 0.00 0.00 0.02 -0.16 0.20 0.00 -0.26 0.59 0.00 8 6 0.00 0.00 -0.12 0.10 -0.07 0.00 0.02 0.06 0.00 9 1 0.00 0.00 0.50 -0.07 0.39 0.00 -0.05 0.23 0.00 10 1 0.00 0.00 0.48 -0.30 -0.40 0.00 0.00 0.07 0.00 13 14 15 A' A' A' Frequencies -- 1289.3623 1357.5685 1401.7886 Red. masses -- 1.1414 1.4158 1.0915 Frc consts -- 1.1180 1.5374 1.2637 IR Inten -- 0.0492 0.0004 0.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.00 -0.05 -0.05 0.00 -0.04 -0.01 0.00 2 1 0.21 -0.05 0.00 -0.39 0.16 0.00 0.41 -0.25 0.00 3 1 0.03 0.02 0.00 -0.12 -0.07 0.00 0.41 0.29 0.00 4 6 0.01 -0.04 0.00 0.00 0.12 0.00 -0.05 0.00 0.00 5 1 -0.61 0.28 0.00 0.51 -0.15 0.00 0.10 -0.08 0.00 6 6 0.04 -0.02 0.00 0.11 -0.03 0.00 0.01 0.05 0.00 7 1 -0.14 0.65 0.00 -0.03 0.53 0.00 0.05 -0.12 0.00 8 6 -0.05 -0.04 0.00 -0.06 -0.03 0.00 0.01 0.04 0.00 9 1 0.00 -0.21 0.00 0.06 -0.42 0.00 0.15 -0.45 0.00 10 1 -0.03 -0.02 0.00 -0.10 -0.10 0.00 -0.38 -0.33 0.00 16 17 18 A' A' A' Frequencies -- 1451.3349 1836.4543 1867.0409 Red. masses -- 1.3881 7.6705 9.5408 Frc consts -- 1.7227 15.2417 19.5949 IR Inten -- 4.1912 0.9006 0.4525 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 0.37 0.02 0.00 -0.36 0.00 0.00 2 1 -0.35 0.26 0.00 0.03 0.23 0.00 -0.03 -0.22 0.00 3 1 -0.41 -0.32 0.00 0.04 -0.22 0.00 -0.11 0.16 0.00 4 6 0.05 -0.09 0.00 -0.41 -0.01 0.00 0.48 -0.15 0.00 5 1 -0.13 0.01 0.00 0.14 -0.27 0.00 0.11 0.10 0.00 6 6 -0.07 0.07 0.00 0.10 0.40 0.00 -0.03 0.51 0.00 7 1 -0.02 -0.13 0.00 0.23 -0.20 0.00 0.12 0.09 0.00 8 6 0.04 0.08 0.00 -0.10 -0.36 0.00 -0.09 -0.35 0.00 9 1 0.17 -0.40 0.00 -0.23 0.02 0.00 -0.22 0.02 0.00 10 1 -0.41 -0.33 0.00 0.21 -0.09 0.00 0.13 -0.15 0.00 19 20 21 A' A' A' Frequencies -- 3141.2548 3149.3848 3178.4522 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2521 6.3148 6.5677 IR Inten -- 0.1758 15.6903 9.3085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 2 1 -0.10 -0.16 0.00 -0.13 -0.20 0.00 0.25 0.39 0.00 3 1 0.08 -0.11 0.00 0.12 -0.16 0.00 -0.29 0.38 0.00 4 6 -0.02 -0.05 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 5 1 0.31 0.59 0.00 0.29 0.56 0.00 0.11 0.20 0.00 6 6 0.05 0.01 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 7 1 -0.65 -0.16 0.00 0.61 0.15 0.00 -0.22 -0.06 0.00 8 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.06 -0.02 0.00 9 1 0.18 0.06 0.00 -0.23 -0.08 0.00 -0.44 -0.16 0.00 10 1 0.08 -0.10 0.00 -0.13 0.16 0.00 -0.30 0.36 0.00 22 23 24 A' A' A' Frequencies -- 3180.3516 3214.4125 3215.9892 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5792 6.4170 6.4181 IR Inten -- 19.3846 41.4328 17.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 -0.25 -0.38 0.00 -0.24 -0.43 0.00 0.23 0.42 0.00 3 1 0.26 -0.35 0.00 -0.28 0.42 0.00 0.29 -0.43 0.00 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.15 -0.28 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 6 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.30 -0.08 0.00 0.04 0.01 0.00 0.02 0.01 0.00 8 6 0.06 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 9 1 -0.43 -0.15 0.00 0.47 0.14 0.00 0.46 0.13 0.00 10 1 -0.28 0.34 0.00 -0.35 0.37 0.00 -0.35 0.37 0.00 ------------------- - 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 -- 86.83991 306.13867 392.97859 X -0.62146 0.78345 0.00000 Y 0.78345 0.62146 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99740 0.28292 0.22040 Rotational constants (GHZ): 20.78239 5.89518 4.59247 1 imaginary frequencies ignored. Zero-point vibrational energy 225151.4 (Joules/Mol) 53.81247 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.55 698.06 845.62 1000.46 1356.16 (Kelvin) 1379.49 1435.17 1512.21 1517.75 1561.94 1709.05 1855.10 1953.24 2016.86 2088.14 2642.24 2686.25 4519.56 4531.26 4573.08 4575.81 4624.82 4627.09 Zero-point correction= 0.085756 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059720 Sum of electronic and zero-point Energies= 0.134553 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.108518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 65.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.558 7.741 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 0.339263D-27 -27.469463 -63.250777 Total V=0 0.944724D+12 11.975305 27.574159 Vib (Bot) 0.593711D-39 -39.226425 -90.322181 Vib (Bot) 1 0.604324D+00 -0.218730 -0.503644 Vib (Bot) 2 0.343182D+00 -0.464476 -1.069494 Vib (Bot) 3 0.257259D+00 -0.589630 -1.357673 Vib (V=0) 0.165327D+01 0.218343 0.502754 Vib (V=0) 1 0.128435D+01 0.108684 0.250254 Vib (V=0) 2 0.110644D+01 0.043929 0.101151 Vib (V=0) 3 0.106230D+01 0.026247 0.060437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365889D+05 4.563350 10.507501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038312 0.000000000 -0.000013067 2 1 -0.000009162 0.000000000 -0.000007104 3 1 -0.000025691 0.000000000 -0.000005903 4 6 -0.000007784 0.000000000 0.000026211 5 1 0.000006167 0.000000000 -0.000000261 6 6 0.000008417 0.000000000 0.000021689 7 1 -0.000004888 0.000000000 -0.000000026 8 6 -0.000038400 0.000000000 -0.000009175 9 1 0.000008471 0.000000000 -0.000006858 10 1 0.000024559 0.000000000 -0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038400 RMS 0.000014294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025262 RMS 0.000010744 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 --- -0.00022 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04975 0.09810 0.10007 0.11305 Eigenvalues --- 0.11710 0.12311 0.12547 0.15948 0.20757 Eigenvalues --- 0.35397 0.35416 0.35901 0.36026 0.37614 Eigenvalues --- 0.37630 0.52725 0.81886 0.84181 Eigenvalue 1 is -2.15D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D11 1 -0.51760 -0.49949 -0.49949 -0.48138 -0.02214 D1 D3 D12 D4 D10 1 -0.02214 -0.01177 -0.01177 0.00722 0.00722 Angle between quadratic step and forces= 32.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011762 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.47D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 R2 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 R3 2.52290 0.00002 0.00000 0.00002 0.00002 2.52292 R4 2.08866 0.00000 0.00000 -0.00002 -0.00002 2.08863 R5 2.73911 0.00000 0.00000 0.00003 0.00003 2.73914 R6 2.08865 0.00000 0.00000 -0.00002 -0.00002 2.08863 R7 2.52290 0.00001 0.00000 0.00001 0.00001 2.52292 R8 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 R9 2.07432 0.00002 0.00000 0.00007 0.00007 2.07440 A1 2.00638 -0.00001 0.00000 -0.00013 -0.00013 2.00625 A2 2.14913 0.00001 0.00000 0.00011 0.00011 2.14924 A3 2.12768 0.00000 0.00000 0.00002 0.00002 2.12770 A4 2.09123 0.00002 0.00000 0.00010 0.00010 2.09133 A5 2.19323 -0.00002 0.00000 -0.00011 -0.00011 2.19312 A6 1.99872 0.00000 0.00000 0.00002 0.00002 1.99874 A7 1.99871 0.00001 0.00000 0.00002 0.00002 1.99874 A8 2.19323 -0.00002 0.00000 -0.00011 -0.00011 2.19312 A9 2.09125 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.14914 0.00001 0.00000 0.00011 0.00011 2.14924 A11 2.12767 0.00000 0.00000 0.00002 0.00002 2.12770 A12 2.00637 -0.00001 0.00000 -0.00013 -0.00013 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 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-8.852873D-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) 114.957 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1362 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9068 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8189 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.663 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5178 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6627 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1365 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9068 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9567 -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-284|Freq|RAM1|ZDO|C4H6|PW1413|07-Feb-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||cisbu tadieneoptfreq1||0,1|C,-4.8531966692,2.05733022,-1.150683937|H,-4.4545 343174,2.05733022,-2.1733584753|H,-5.9486411951,2.05733022,-1.08061239 02|C,-4.0766556986,2.05733022,-0.0646951926|H,-4.5370082404,2.05733022 ,0.9401421303|C,-2.6271817711,2.05733022,-0.0622631173|H,-2.1702098057 ,2.05733022,0.9441142169|C,-1.8470045816,2.05733022,-1.1456461146|H,-2 .2422313824,2.05733022,-2.1696527388|H,-0.7517992884,2.05733022,-1.071 9037913||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0487972|RMSD=2.115e- 010|RMSF=1.429e-005|ZeroPoint=0.0857556|Thermal=0.0897761|Dipole=0.000 0282,0.,-0.0162986|DipoleDeriv=-0.1741577,0.,-0.0105148,0.,-0.2941165, 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1560770,0.,-0.01905953,-0.01652721,0.,-0.00899571,0.36273437,0.,-0.000 29597,0.,0.,0.00038192,0.,0.,-0.00070168,0.,0.,0.00985688,0.,0.,-0.000 45036,0.,0.,0.00573287,0.,0.,-0.00391253,0.,0.,-0.04188089,0.,0.,0.008 76040,0.,0.,0.02250907,-0.00017733,0.,-0.00002882,0.00010149,0.,-0.000 04782,-0.00004606,0.,0.00005584,0.00116851,0.,-0.00257036,0.00061804,0 .,0.00006026,0.03089979,0.,-0.00182266,0.00069647,0.,-0.00016122,-0.02 377028,0.,-0.04071814,-0.02592832,0.,-0.00574521,0.01643769,0.,0.05097 811||-0.00003831,0.,0.00001307,0.00000916,0.,0.00000710,0.00002569,0., 0.00000590,0.00000778,0.,-0.00002621,-0.00000617,0.,0.00000026,-0.0000 0842,0.,-0.00002169,0.00000489,0.,0.00000003,0.00003840,0.,0.00000918, -0.00000847,0.,0.00000686,-0.00002456,0.,0.00000551|||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 07 11:36:28 2016.