Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4044. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.83982 1.21257 0. H -4.10549 1.67484 -0.9277 C -4.17977 1.80409 1.17094 H -4.71293 2.73179 1.17094 H -3.9141 1.34183 2.09865 C -3.07246 -0.12263 0. H -2.8068 -0.58489 -0.9277 C -2.73251 -0.71414 1.17094 H -2.99543 -0.25667 2.1018 H -2.19936 -1.64183 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 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 -3.839820 1.212575 0.000000 2 1 0 -4.105487 1.674835 -0.927705 3 6 0 -4.179771 1.804089 1.170944 4 1 0 -4.712935 2.731794 1.170944 5 1 0 -3.914104 1.341829 2.098649 6 6 0 -3.072463 -0.122627 0.000000 7 1 0 -2.806796 -0.584887 -0.927705 8 6 0 -2.732512 -0.714141 1.170944 9 1 0 -2.995428 -0.256668 2.101801 10 1 0 -2.199358 -1.641830 1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 H 2.271265 2.606327 3.463611 4.363264 3.754622 8 C 2.511867 3.463611 2.904487 3.974487 2.546333 9 H 2.699859 3.760431 2.552623 3.570326 1.843683 10 H 3.492135 4.360193 3.974473 5.044472 3.565816 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 -0.624397 0.770183 0.000000 2 1 0 -1.552102 1.303347 0.000000 3 6 0 0.546548 1.452427 0.000000 4 1 0 0.546548 2.522427 0.000000 5 1 0 1.474253 0.919263 0.000000 6 6 0 -0.624397 -0.769817 0.000000 7 1 0 -1.552102 -1.302980 0.000000 8 6 0 0.546548 -1.452060 0.000000 9 1 0 1.477404 -0.924418 0.000000 10 1 0 0.540190 -2.522041 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1785420 6.1032653 4.6298798 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 70.0736584185 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=1.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632098501148E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -- -1.31316 -1.12299 -0.87853 -0.71366 -0.62555 Alpha occ. eigenvalues -- -0.54511 -0.51622 -0.45711 -0.44328 -0.42840 Alpha occ. eigenvalues -- -0.34554 Alpha virt. eigenvalues -- 0.01871 0.07542 0.13909 0.15431 0.16405 Alpha virt. eigenvalues -- 0.17272 0.18747 0.19456 0.20388 0.20884 Alpha virt. eigenvalues -- 0.21771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138712 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217828 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885200 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885461 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138566 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872791 0.000000 0.000000 0.000000 8 C 0.000000 4.217806 0.000000 0.000000 9 H 0.000000 0.000000 0.884905 0.000000 10 H 0.000000 0.000000 0.000000 0.885771 Mulliken charges: 1 1 C -0.138712 2 H 0.127040 3 C -0.217828 4 H 0.114800 5 H 0.114539 6 C -0.138566 7 H 0.127209 8 C -0.217806 9 H 0.115095 10 H 0.114229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011672 3 C 0.011511 6 C -0.011358 8 C 0.011519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -0.0011 Z= 0.0000 Tot= 0.0038 N-N= 7.007365841849D+01 E-N=-1.118494995735D+02 KE=-1.339228562555D+01 Symmetry A' KE=-1.199893769967D+01 Symmetry A" KE=-1.393347925884D+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 0.028203955 -0.049074882 0.039546341 2 1 -0.000763339 0.001328210 -0.019955886 3 6 0.012256655 -0.021326579 -0.044846692 4 1 -0.009470500 0.016478671 0.004323793 5 1 0.000209581 -0.000364671 0.020914136 6 6 -0.028481997 0.049558675 0.039894802 7 1 0.000764740 -0.001330648 -0.019934958 8 6 -0.012040900 0.020951165 -0.045086446 9 1 -0.000273960 0.000476690 0.020554052 10 1 0.009595765 -0.016696632 0.004590860 ------------------------------------------------------------------- Cartesian Forces: Max 0.049558675 RMS 0.024008439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061082351 RMS 0.016210687 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=-2.78036794D-02 EMin= 2.36824156D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.11781132 RMS(Int)= 0.00561319 Iteration 2 RMS(Cart)= 0.00766930 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01807 0.00000 0.04373 0.04373 2.06574 R2 2.56096 -0.01997 0.00000 -0.03411 -0.03411 2.52685 R3 2.91018 -0.06108 0.00000 -0.18902 -0.18902 2.72116 R4 2.02201 0.01901 0.00000 0.04601 0.04601 2.06802 R5 2.02201 0.01834 0.00000 0.04440 0.04440 2.06641 R6 2.02201 0.01805 0.00000 0.04369 0.04369 2.06570 R7 2.56096 -0.01998 0.00000 -0.03412 -0.03412 2.52684 R8 2.02201 0.01815 0.00000 0.04394 0.04394 2.06595 R9 2.02201 0.01923 0.00000 0.04655 0.04655 2.06856 A1 2.09241 -0.00205 0.00000 0.00287 0.00287 2.09528 A2 2.09241 -0.01947 0.00000 -0.08698 -0.08698 2.00544 A3 2.09836 0.02152 0.00000 0.08411 0.08411 2.18247 A4 2.09836 -0.00095 0.00000 -0.00490 -0.00490 2.09346 A5 2.09241 0.01064 0.00000 0.05488 0.05488 2.14730 A6 2.09241 -0.00969 0.00000 -0.04999 -0.04999 2.04243 A7 2.09241 -0.01948 0.00000 -0.08700 -0.08700 2.00542 A8 2.09836 0.02156 0.00000 0.08428 0.08428 2.18264 A9 2.09241 -0.00208 0.00000 0.00271 0.00271 2.09513 A10 2.09836 0.00985 0.00000 0.05078 0.05078 2.14914 A11 2.09241 -0.00017 0.00000 -0.00086 -0.00086 2.09156 A12 2.09241 -0.00968 0.00000 -0.04993 -0.04993 2.04249 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.061082 0.000450 NO RMS Force 0.016211 0.000300 NO Maximum Displacement 0.261671 0.001800 NO RMS Displacement 0.121612 0.001200 NO Predicted change in Energy=-1.513927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814871 1.169163 0.060746 2 1 0 -4.044402 1.568548 -0.930601 3 6 0 -4.197288 1.834568 1.155720 4 1 0 -4.740441 2.779656 1.058814 5 1 0 -3.993685 1.480299 2.170006 6 6 0 -3.097355 -0.079314 0.060255 7 1 0 -2.868175 -0.478087 -0.931395 8 6 0 -2.714474 -0.745527 1.154566 9 1 0 -2.916669 -0.393709 2.169723 10 1 0 -2.171314 -1.690627 1.054628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093142 0.000000 3 C 1.337152 2.108761 0.000000 4 H 2.108674 2.430848 1.094348 0.000000 5 H 2.139569 3.102276 1.093497 1.865669 0.000000 6 C 1.439974 2.143394 2.464314 3.445368 2.772517 7 H 2.143364 2.360556 3.386881 4.251964 3.836761 8 C 2.464418 3.386970 2.975841 4.067017 2.760761 9 H 2.774369 3.838521 2.762862 3.824985 2.161451 10 H 3.444921 4.251095 4.067160 5.155954 3.823594 6 7 8 9 10 6 C 0.000000 7 H 1.093121 0.000000 8 C 1.337144 2.108645 0.000000 9 H 2.140409 3.102645 1.093254 0.000000 10 H 2.107762 2.429024 1.094634 1.865741 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 -0.902303 0.198525 0.000000 2 1 0 -1.963446 -0.064031 0.000000 3 6 0 -0.530295 1.482886 0.000000 4 1 0 -1.289122 2.271415 0.000000 5 1 0 0.516101 1.800364 0.000000 6 6 0 0.000000 -0.923694 0.000000 7 1 0 -0.484288 -1.903683 0.000000 8 6 0 1.334290 -0.836370 0.000000 9 1 0 1.870843 0.116160 0.000000 10 1 0 1.939761 -1.748307 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6618939 6.0069065 4.6539051 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 70.2009628999 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.943196 0.000000 0.000000 -0.332236 Ang= -38.81 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=1.30D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494300538748E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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 -0.002215977 0.003855800 0.007891816 2 1 -0.001902918 0.003311078 -0.007369066 3 6 0.000144445 -0.000251334 -0.006270071 4 1 -0.001500912 0.002611587 0.003337810 5 1 -0.000491321 0.000854899 0.002417426 6 6 0.002146723 -0.003735299 0.007979997 7 1 0.001901860 -0.003309235 -0.007388949 8 6 0.000034137 -0.000059399 -0.006517723 9 1 0.000433633 -0.000754521 0.002466424 10 1 0.001450331 -0.002523577 0.003452337 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979997 RMS 0.003823160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011974470 RMS 0.003444099 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= -1.38D-02 DEPred=-1.51D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.10D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01516 0.01516 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15350 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16480 0.21282 0.22000 Eigenvalues --- 0.34228 0.35142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38876 0.53930 0.54920 RFO step: Lambda=-1.38551624D-03 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.00760. Iteration 1 RMS(Cart)= 0.03067809 RMS(Int)= 0.00014614 Iteration 2 RMS(Cart)= 0.00015821 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06574 0.00829 -0.00033 0.02461 0.02428 2.09002 R2 2.52685 0.00171 0.00026 0.00112 0.00138 2.52823 R3 2.72116 0.01197 0.00144 0.03019 0.03162 2.75278 R4 2.06802 0.00270 -0.00035 0.00991 0.00956 2.07758 R5 2.06641 0.00187 -0.00034 0.00761 0.00727 2.07368 R6 2.06570 0.00831 -0.00033 0.02465 0.02432 2.09002 R7 2.52684 0.00172 0.00026 0.00115 0.00140 2.52824 R8 2.06595 0.00197 -0.00033 0.00783 0.00750 2.07345 R9 2.06856 0.00258 -0.00035 0.00962 0.00927 2.07783 A1 2.09528 -0.00183 -0.00002 -0.00862 -0.00864 2.08664 A2 2.00544 -0.00109 0.00066 -0.00951 -0.00885 1.99658 A3 2.18247 0.00292 -0.00064 0.01813 0.01749 2.19996 A4 2.09346 0.00370 0.00004 0.02244 0.02248 2.11594 A5 2.14730 0.00003 -0.00042 0.00350 0.00309 2.15038 A6 2.04243 -0.00373 0.00038 -0.02595 -0.02557 2.01686 A7 2.00542 -0.00109 0.00066 -0.00952 -0.00886 1.99656 A8 2.18264 0.00291 -0.00064 0.01810 0.01746 2.20010 A9 2.09513 -0.00182 -0.00002 -0.00857 -0.00860 2.08653 A10 2.14914 -0.00018 -0.00039 0.00197 0.00159 2.15073 A11 2.09156 0.00392 0.00001 0.02405 0.02406 2.11561 A12 2.04249 -0.00374 0.00038 -0.02602 -0.02564 2.01685 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.011974 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.076962 0.001800 NO RMS Displacement 0.030654 0.001200 NO Predicted change in Energy=-6.965851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.819014 1.176372 0.068345 2 1 0 -4.046903 1.572899 -0.938653 3 6 0 -4.211028 1.858476 1.150465 4 1 0 -4.756936 2.808357 1.058783 5 1 0 -4.017091 1.521026 2.176469 6 6 0 -3.093160 -0.086614 0.067574 7 1 0 -2.865815 -0.482194 -0.939920 8 6 0 -2.700500 -0.769841 1.148760 9 1 0 -2.893630 -0.433797 2.175243 10 1 0 -2.154597 -1.719713 1.055398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105989 0.000000 3 C 1.337881 2.114925 0.000000 4 H 2.126979 2.453620 1.099407 0.000000 5 H 2.145276 3.115696 1.097345 1.858444 0.000000 6 C 1.456708 2.162430 2.491115 3.483030 2.808129 7 H 2.162413 2.370312 3.414388 4.289392 3.879460 8 C 2.491208 3.414459 3.031460 4.128017 2.835079 9 H 2.808558 3.879848 2.835528 3.902558 2.254662 10 H 3.483083 4.289331 4.128121 5.222605 3.902317 6 7 8 9 10 6 C 0.000000 7 H 1.105990 0.000000 8 C 1.337888 2.114865 0.000000 9 H 2.145371 3.115663 1.097220 0.000000 10 H 2.126902 2.453279 1.099538 1.858441 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 -0.899742 0.219575 0.000000 2 1 0 -1.974039 -0.043289 0.000000 3 6 0 -0.535315 1.506866 0.000000 4 1 0 -1.284533 2.311459 0.000000 5 1 0 0.511808 1.835042 0.000000 6 6 0 0.000000 -0.926052 0.000000 7 1 0 -0.510016 -1.907428 0.000000 8 6 0 1.336999 -0.877287 0.000000 9 1 0 1.904384 0.061844 0.000000 10 1 0 1.940743 -1.796242 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8758528 5.8084336 4.5440977 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 69.8793079658 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005668 Ang= 0.65 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=2.05D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489372026200E-01 A.U. after 10 cycles NFock= 9 Conv=0.16D-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 0.002232473 -0.003884504 0.003051003 2 1 0.000325092 -0.000565659 0.000473540 3 6 0.001398809 -0.002433928 -0.004362230 4 1 0.000535729 -0.000932169 0.001061700 5 1 -0.000136466 0.000237450 -0.000219543 6 6 -0.002230311 0.003880741 0.003059943 7 1 -0.000325583 0.000566514 0.000469819 8 6 -0.001345658 0.002341444 -0.004457468 9 1 0.000116836 -0.000203294 -0.000160132 10 1 -0.000570922 0.000993404 0.001083366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457468 RMS 0.001992674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008741274 RMS 0.002136280 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= -4.93D-04 DEPred=-6.97D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 8.4853D-01 2.2836D-01 Trust test= 7.08D-01 RLast= 7.61D-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 0.11810 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16504 0.22000 0.24178 Eigenvalues --- 0.31726 0.37136 0.37230 0.37230 0.37230 Eigenvalues --- 0.37782 0.43165 0.53930 0.67852 RFO step: Lambda=-2.13832367D-04 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.22000. Iteration 1 RMS(Cart)= 0.01558508 RMS(Int)= 0.00007399 Iteration 2 RMS(Cart)= 0.00007393 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.57D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09002 -0.00070 -0.00534 0.00834 0.00300 2.09301 R2 2.52823 -0.00497 -0.00030 -0.00668 -0.00698 2.52125 R3 2.75278 -0.00874 -0.00696 -0.00994 -0.01690 2.73588 R4 2.07758 -0.00116 -0.00210 0.00111 -0.00100 2.07658 R5 2.07368 -0.00030 -0.00160 0.00203 0.00043 2.07412 R6 2.09002 -0.00070 -0.00535 0.00836 0.00301 2.09303 R7 2.52824 -0.00498 -0.00031 -0.00669 -0.00700 2.52124 R8 2.07345 -0.00023 -0.00165 0.00229 0.00064 2.07408 R9 2.07783 -0.00123 -0.00204 0.00082 -0.00122 2.07661 A1 2.08664 0.00154 0.00190 0.00255 0.00445 2.09110 A2 1.99658 0.00071 0.00195 -0.00065 0.00130 1.99789 A3 2.19996 -0.00225 -0.00385 -0.00191 -0.00576 2.19420 A4 2.11594 0.00122 -0.00495 0.01557 0.01062 2.12656 A5 2.15038 -0.00042 -0.00068 -0.00157 -0.00225 2.14813 A6 2.01686 -0.00079 0.00562 -0.01399 -0.00837 2.00849 A7 1.99656 0.00071 0.00195 -0.00063 0.00132 1.99788 A8 2.20010 -0.00227 -0.00384 -0.00200 -0.00584 2.19426 A9 2.08653 0.00155 0.00189 0.00263 0.00452 2.09105 A10 2.15073 -0.00046 -0.00035 -0.00230 -0.00265 2.14808 A11 2.11561 0.00125 -0.00529 0.01632 0.01103 2.12664 A12 2.01685 -0.00079 0.00564 -0.01402 -0.00838 2.00847 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.008741 0.000450 NO RMS Force 0.002136 0.000300 NO Maximum Displacement 0.035359 0.001800 NO RMS Displacement 0.015604 0.001200 NO Predicted change in Energy=-1.501029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816768 1.172464 0.064583 2 1 0 -4.045675 1.570763 -0.943228 3 6 0 -4.204557 1.847217 1.148271 4 1 0 -4.750882 2.797822 1.074658 5 1 0 -4.006454 1.502518 2.171310 6 6 0 -3.095371 -0.082767 0.063709 7 1 0 -2.867072 -0.480008 -0.944668 8 6 0 -2.706899 -0.758707 1.146412 9 1 0 -2.904383 -0.415086 2.169914 10 1 0 -2.160613 -1.709246 1.071499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107575 0.000000 3 C 1.334187 2.115665 0.000000 4 H 2.129462 2.464722 1.098880 0.000000 5 H 2.140845 3.115533 1.097575 1.853276 0.000000 6 C 1.447764 2.156656 2.476169 3.472827 2.790194 7 H 2.156658 2.365326 3.403710 4.286092 3.864960 8 C 2.476204 3.403726 3.005633 4.102672 2.802213 9 H 2.790193 3.864944 2.802182 3.864184 2.211734 10 H 3.472892 4.286145 4.102686 5.198381 3.864213 6 7 8 9 10 6 C 0.000000 7 H 1.107585 0.000000 8 C 1.334185 2.115643 0.000000 9 H 2.140796 3.115482 1.097557 0.000000 10 H 2.129517 2.464760 1.098892 1.853256 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 -0.899311 0.210894 0.000000 2 1 0 -1.974307 -0.055766 0.000000 3 6 0 -0.534254 1.494166 0.000000 4 1 0 -1.273494 2.307223 0.000000 5 1 0 0.514240 1.818716 0.000000 6 6 0 0.000000 -0.923681 0.000000 7 1 0 -0.505042 -1.909419 0.000000 8 6 0 1.332726 -0.861299 0.000000 9 1 0 1.888059 0.085399 0.000000 10 1 0 1.955578 -1.766627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8153859 5.8984001 4.5960342 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 70.0156652116 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002265 Ang= -0.26 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=1.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488109233893E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 -0.000644262 0.001121015 -0.002393196 2 1 0.000251510 -0.000437627 0.001292359 3 6 -0.000707329 0.001230753 0.000747004 4 1 0.000377560 -0.000656955 0.000248986 5 1 -0.000102389 0.000178156 0.000110403 6 6 0.000650652 -0.001132134 -0.002414151 7 1 -0.000252455 0.000439272 0.001295627 8 6 0.000708197 -0.001232263 0.000743688 9 1 0.000101099 -0.000175911 0.000125291 10 1 -0.000382583 0.000665694 0.000243989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414151 RMS 0.000918972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655504 RMS 0.000604564 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-04 DEPred=-1.50D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 9.0101D-02 Trust test= 8.41D-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 0.01517 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11365 0.16000 0.16000 Eigenvalues --- 0.16000 0.16102 0.16487 0.22000 0.23074 Eigenvalues --- 0.36160 0.37230 0.37230 0.37230 0.37285 Eigenvalues --- 0.38817 0.42634 0.53930 0.76212 RFO step: Lambda=-1.66432934D-05 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.13968. Iteration 1 RMS(Cart)= 0.00109875 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09301 -0.00139 -0.00042 -0.00321 -0.00363 2.08938 R2 2.52125 0.00140 0.00098 0.00074 0.00171 2.52296 R3 2.73588 0.00166 0.00236 0.00026 0.00262 2.73850 R4 2.07658 -0.00077 0.00014 -0.00215 -0.00202 2.07457 R5 2.07412 0.00003 -0.00006 -0.00006 -0.00012 2.07400 R6 2.09303 -0.00139 -0.00042 -0.00322 -0.00364 2.08939 R7 2.52124 0.00140 0.00098 0.00073 0.00171 2.52296 R8 2.07408 0.00004 -0.00009 0.00000 -0.00008 2.07400 R9 2.07661 -0.00078 0.00017 -0.00221 -0.00204 2.07457 A1 2.09110 -0.00013 -0.00062 0.00060 -0.00003 2.09107 A2 1.99789 0.00003 -0.00018 0.00059 0.00041 1.99830 A3 2.19420 0.00009 0.00080 -0.00119 -0.00038 2.19382 A4 2.12656 0.00011 -0.00148 0.00194 0.00045 2.12701 A5 2.14813 0.00018 0.00031 0.00053 0.00084 2.14898 A6 2.00849 -0.00030 0.00117 -0.00247 -0.00130 2.00719 A7 1.99788 0.00004 -0.00018 0.00060 0.00042 1.99829 A8 2.19426 0.00008 0.00082 -0.00124 -0.00042 2.19384 A9 2.09105 -0.00012 -0.00063 0.00064 0.00000 2.09105 A10 2.14808 0.00019 0.00037 0.00053 0.00090 2.14898 A11 2.12664 0.00010 -0.00154 0.00192 0.00038 2.12702 A12 2.00847 -0.00029 0.00117 -0.00245 -0.00128 2.00719 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.001656 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.002350 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-1.179141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817109 1.173058 0.063347 2 1 0 -4.045828 1.571028 -0.942525 3 6 0 -4.204952 1.847904 1.148076 4 1 0 -4.750777 2.797639 1.075458 5 1 0 -4.007091 1.503627 2.171236 6 6 0 -3.095021 -0.083376 0.062466 7 1 0 -2.866912 -0.480286 -0.943970 8 6 0 -2.706512 -0.759382 1.146229 9 1 0 -2.903741 -0.416204 2.169880 10 1 0 -2.160732 -1.709039 1.072264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105654 0.000000 3 C 1.335094 2.114850 0.000000 4 H 2.129640 2.464504 1.097814 0.000000 5 H 2.142093 3.114731 1.097512 1.851558 0.000000 6 C 1.449151 2.156640 2.477971 3.473893 2.792376 7 H 2.156643 2.365953 3.404038 4.286237 3.865284 8 C 2.477980 3.404038 3.007203 4.103222 2.804168 9 H 2.792396 3.865297 2.804179 3.864983 2.214302 10 H 3.473900 4.286234 4.103221 5.197931 3.864971 6 7 8 9 10 6 C 0.000000 7 H 1.105659 0.000000 8 C 1.335090 2.114841 0.000000 9 H 2.142092 3.114727 1.097512 0.000000 10 H 2.129640 2.464492 1.097813 1.851552 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 -0.900370 0.210798 0.000000 2 1 0 -1.973564 -0.055145 0.000000 3 6 0 -0.534793 1.494865 0.000000 4 1 0 -1.272776 2.307625 0.000000 5 1 0 0.513434 1.820059 0.000000 6 6 0 0.000000 -0.924708 0.000000 7 1 0 -0.503582 -1.909029 0.000000 8 6 0 1.333593 -0.861488 0.000000 9 1 0 1.889192 0.085002 0.000000 10 1 0 1.956717 -1.765319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7937975 5.8925113 4.5914063 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 70.0056648708 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 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= 3 Cut=1.00D-07 Err=7.41D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977016709E-01 A.U. after 8 cycles NFock= 7 Conv=0.23D-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 -0.000165102 0.000287278 -0.000224782 2 1 0.000035400 -0.000061596 0.000216554 3 6 0.000001068 -0.000001858 -0.000148887 4 1 0.000028518 -0.000049621 0.000079954 5 1 -0.000011915 0.000020732 0.000078373 6 6 0.000165719 -0.000288351 -0.000233508 7 1 -0.000036214 0.000063012 0.000218471 8 6 -0.000001045 0.000001818 -0.000143630 9 1 0.000011812 -0.000020552 0.000078132 10 1 -0.000028241 0.000049139 0.000079322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288351 RMS 0.000129841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228956 RMS 0.000084606 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= -1.32D-05 DEPred=-1.18D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-03 DXNew= 8.4853D-01 2.1895D-02 Trust test= 1.12D+00 RLast= 7.30D-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 0.10776 0.15998 0.16000 Eigenvalues --- 0.16000 0.16016 0.16665 0.21999 0.22181 Eigenvalues --- 0.34595 0.36739 0.37230 0.37230 0.37230 Eigenvalues --- 0.37853 0.44444 0.53930 0.77254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.78280413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14156 -0.14156 Iteration 1 RMS(Cart)= 0.00092295 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08938 -0.00023 -0.00051 -0.00025 -0.00076 2.08862 R2 2.52296 -0.00001 0.00024 -0.00033 -0.00008 2.52288 R3 2.73850 0.00022 0.00037 0.00028 0.00065 2.73915 R4 2.07457 -0.00006 -0.00029 0.00004 -0.00024 2.07432 R5 2.07400 0.00006 -0.00002 0.00024 0.00022 2.07422 R6 2.08939 -0.00023 -0.00052 -0.00026 -0.00077 2.08862 R7 2.52296 -0.00001 0.00024 -0.00032 -0.00007 2.52288 R8 2.07400 0.00006 -0.00001 0.00024 0.00023 2.07422 R9 2.07457 -0.00006 -0.00029 0.00004 -0.00025 2.07432 A1 2.09107 0.00003 0.00000 0.00018 0.00017 2.09124 A2 1.99830 0.00008 0.00006 0.00039 0.00045 1.99874 A3 2.19382 -0.00011 -0.00005 -0.00057 -0.00062 2.19320 A4 2.12701 0.00007 0.00006 0.00058 0.00064 2.12766 A5 2.14898 0.00002 0.00012 0.00005 0.00017 2.14915 A6 2.00719 -0.00009 -0.00018 -0.00063 -0.00081 2.00638 A7 1.99829 0.00008 0.00006 0.00039 0.00045 1.99874 A8 2.19384 -0.00011 -0.00006 -0.00058 -0.00064 2.19320 A9 2.09105 0.00003 0.00000 0.00019 0.00019 2.09124 A10 2.14898 0.00002 0.00013 0.00004 0.00016 2.14914 A11 2.12702 0.00007 0.00005 0.00059 0.00064 2.12766 A12 2.00719 -0.00009 -0.00018 -0.00063 -0.00081 2.00638 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000229 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.002278 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-5.086690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817193 1.173204 0.062698 2 1 0 -4.046055 1.571423 -0.942599 3 6 0 -4.204685 1.847440 1.147877 4 1 0 -4.750491 2.797143 1.076656 5 1 0 -4.006571 1.502721 2.170966 6 6 0 -3.094934 -0.083527 0.061808 7 1 0 -2.866688 -0.480676 -0.944053 8 6 0 -2.706777 -0.758921 1.146030 9 1 0 -2.904266 -0.415290 2.169609 10 1 0 -2.161015 -1.708546 1.073470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.335050 2.114577 0.000000 4 H 2.129867 2.464957 1.097685 0.000000 5 H 2.142252 3.114573 1.097630 1.851070 0.000000 6 C 1.449493 2.156925 2.477847 3.474053 2.792098 7 H 2.156925 2.366859 3.403899 4.286732 3.864782 8 C 2.477850 3.403901 3.006135 4.102093 2.802674 9 H 2.792100 3.864783 2.802672 3.863006 2.212204 10 H 3.474056 4.286736 4.102092 5.196790 3.863006 6 7 8 9 10 6 C 0.000000 7 H 1.105251 0.000000 8 C 1.335051 2.114578 0.000000 9 H 2.142252 3.114575 1.097632 0.000000 10 H 2.129871 2.464962 1.097684 1.851068 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 -0.900803 0.210523 0.000000 2 1 0 -1.973672 -0.055051 0.000000 3 6 0 -0.534694 1.494393 0.000000 4 1 0 -1.271721 2.307844 0.000000 5 1 0 0.513730 1.819355 0.000000 6 6 0 0.000000 -0.925075 0.000000 7 1 0 -0.502764 -1.909356 0.000000 8 6 0 1.333500 -0.860750 0.000000 9 1 0 1.888528 0.086214 0.000000 10 1 0 1.957883 -1.763554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821874 5.8953348 4.5925537 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 70.0080122468 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000100 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=1.03D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971835578E-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 0.000009612 -0.000016725 -0.000026625 2 1 0.000001604 -0.000002790 -0.000011718 3 6 0.000012380 -0.000021542 0.000023303 4 1 -0.000012921 0.000022482 0.000007677 5 1 -0.000004614 0.000008028 0.000007684 6 6 -0.000008697 0.000015133 -0.000026784 7 1 -0.000001710 0.000002976 -0.000011190 8 6 -0.000013698 0.000023835 0.000024099 9 1 0.000004829 -0.000008402 0.000006513 10 1 0.000013216 -0.000022996 0.000007041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026784 RMS 0.000014889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037453 RMS 0.000013438 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= -5.18D-07 DEPred=-5.09D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.30D-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 0.10119 0.15986 0.16000 Eigenvalues --- 0.16000 0.16018 0.16576 0.21378 0.22001 Eigenvalues --- 0.35774 0.37182 0.37230 0.37230 0.37233 Eigenvalues --- 0.39165 0.45745 0.53931 0.75691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.03275520D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02017 -0.02065 0.00049 Iteration 1 RMS(Cart)= 0.00011676 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.08D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08862 0.00001 -0.00001 0.00003 0.00001 2.08863 R2 2.52288 0.00004 0.00000 0.00007 0.00007 2.52295 R3 2.73915 -0.00001 0.00001 -0.00004 -0.00003 2.73912 R4 2.07432 0.00003 0.00000 0.00007 0.00006 2.07439 R5 2.07422 0.00000 0.00000 0.00001 0.00002 2.07424 R6 2.08862 0.00001 -0.00001 0.00003 0.00001 2.08863 R7 2.52288 0.00004 0.00000 0.00007 0.00006 2.52294 R8 2.07422 0.00000 0.00000 0.00001 0.00002 2.07424 R9 2.07432 0.00003 0.00000 0.00007 0.00006 2.07439 A1 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A2 1.99874 0.00000 0.00001 -0.00002 -0.00001 1.99873 A3 2.19320 -0.00002 -0.00001 -0.00007 -0.00008 2.19312 A4 2.12766 0.00001 0.00001 0.00005 0.00007 2.12772 A5 2.14915 0.00001 0.00000 0.00006 0.00007 2.14921 A6 2.00638 -0.00001 -0.00002 -0.00012 -0.00013 2.00625 A7 1.99874 0.00000 0.00001 -0.00002 -0.00001 1.99873 A8 2.19320 -0.00002 -0.00001 -0.00007 -0.00009 2.19312 A9 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.14914 0.00001 0.00000 0.00006 0.00007 2.14921 A11 2.12766 0.00000 0.00001 0.00005 0.00006 2.12773 A12 2.00638 -0.00001 -0.00002 -0.00011 -0.00013 2.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-9.944683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8194 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5196 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.661 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9058 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.137 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9572 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5195 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6612 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1368 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9062 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.957 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 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 -3.817193 1.173204 0.062698 2 1 0 -4.046055 1.571423 -0.942599 3 6 0 -4.204685 1.847440 1.147877 4 1 0 -4.750491 2.797143 1.076656 5 1 0 -4.006571 1.502721 2.170966 6 6 0 -3.094934 -0.083527 0.061808 7 1 0 -2.866688 -0.480676 -0.944053 8 6 0 -2.706777 -0.758921 1.146030 9 1 0 -2.904266 -0.415290 2.169609 10 1 0 -2.161015 -1.708546 1.073470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.335050 2.114577 0.000000 4 H 2.129867 2.464957 1.097685 0.000000 5 H 2.142252 3.114573 1.097630 1.851070 0.000000 6 C 1.449493 2.156925 2.477847 3.474053 2.792098 7 H 2.156925 2.366859 3.403899 4.286732 3.864782 8 C 2.477850 3.403901 3.006135 4.102093 2.802674 9 H 2.792100 3.864783 2.802672 3.863006 2.212204 10 H 3.474056 4.286736 4.102092 5.196790 3.863006 6 7 8 9 10 6 C 0.000000 7 H 1.105251 0.000000 8 C 1.335051 2.114578 0.000000 9 H 2.142252 3.114575 1.097632 0.000000 10 H 2.129871 2.464962 1.097684 1.851068 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 -0.900803 0.210523 0.000000 2 1 0 -1.973672 -0.055051 0.000000 3 6 0 -0.534694 1.494393 0.000000 4 1 0 -1.271721 2.307844 0.000000 5 1 0 0.513730 1.819355 0.000000 6 6 0 0.000000 -0.925075 0.000000 7 1 0 -0.502764 -1.909356 0.000000 8 6 0 1.333500 -0.860750 0.000000 9 1 0 1.888528 0.086214 0.000000 10 1 0 1.957883 -1.763554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821874 5.8953348 4.5925537 ********************************************************************** 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 -- -1.32735 -1.12533 -0.88833 -0.70105 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887326 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888020 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880346 0.000000 0.000000 0.000000 8 C 0.000000 4.207983 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887325 Mulliken charges: 1 1 C -0.136325 2 H 0.119654 3 C -0.207983 4 H 0.112674 5 H 0.111980 6 C -0.136325 7 H 0.119654 8 C -0.207983 9 H 0.111979 10 H 0.112675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016671 3 C 0.016671 6 C -0.016672 8 C 0.016671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.0258 Z= 0.0000 Tot= 0.0414 N-N= 7.000801224677D+01 E-N=-1.117224128314D+02 KE=-1.339910181427D+01 Symmetry A' KE=-1.198990173545D+01 Symmetry A" KE=-1.409200078822D+00 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RAM1|ZDO|C4H6|AL1913|15-Oct-2015|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.8171930684,1.173203674,0.0626975631|H,-4.046054913 5,1.571423288,-0.942598994|C,-4.2046849866,1.8474396058,1.1478767162|H ,-4.7504912506,2.7971425036,1.076656478|H,-4.006570869,1.5027210374,2. 1709663096|C,-3.0949340625,-0.0835269939,0.0618079063|H,-2.8666877031, -0.4806756542,-0.9440531585|C,-2.7067767361,-0.7589207451,1.1460299545 |H,-2.9042655679,-0.4152901828,2.1696086283|H,-2.1610149627,-1.7085462 287,1.0734695464||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0487972|RMS D=2.134e-009|RMSF=1.489e-005|Dipole=0.0000047,-0.0000082,0.016304|PG=C S [SG(C4H6)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark 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 15 13:45:17 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\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8171930684,1.173203674,0.0626975631 H,0,-4.0460549135,1.571423288,-0.942598994 C,0,-4.2046849866,1.8474396058,1.1478767162 H,0,-4.7504912506,2.7971425036,1.076656478 H,0,-4.006570869,1.5027210374,2.1709663096 C,0,-3.0949340625,-0.0835269939,0.0618079063 H,0,-2.8666877031,-0.4806756542,-0.9440531585 C,0,-2.7067767361,-0.7589207451,1.1460299545 H,0,-2.9042655679,-0.4152901828,2.1696086283 H,0,-2.1610149627,-1.7085462287,1.0734695464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.335 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0976 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) 119.8194 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.5196 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.661 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.9058 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.137 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.9572 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.5195 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 125.6612 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1368 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9062 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.957 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 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 -3.817193 1.173204 0.062698 2 1 0 -4.046055 1.571423 -0.942599 3 6 0 -4.204685 1.847440 1.147877 4 1 0 -4.750491 2.797143 1.076656 5 1 0 -4.006571 1.502721 2.170966 6 6 0 -3.094934 -0.083527 0.061808 7 1 0 -2.866688 -0.480676 -0.944053 8 6 0 -2.706777 -0.758921 1.146030 9 1 0 -2.904266 -0.415290 2.169609 10 1 0 -2.161015 -1.708546 1.073470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.335050 2.114577 0.000000 4 H 2.129867 2.464957 1.097685 0.000000 5 H 2.142252 3.114573 1.097630 1.851070 0.000000 6 C 1.449493 2.156925 2.477847 3.474053 2.792098 7 H 2.156925 2.366859 3.403899 4.286732 3.864782 8 C 2.477850 3.403901 3.006135 4.102093 2.802674 9 H 2.792100 3.864783 2.802672 3.863006 2.212204 10 H 3.474056 4.286736 4.102092 5.196790 3.863006 6 7 8 9 10 6 C 0.000000 7 H 1.105251 0.000000 8 C 1.335051 2.114578 0.000000 9 H 2.142252 3.114575 1.097632 0.000000 10 H 2.129871 2.464962 1.097684 1.851068 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 -0.900803 0.210523 0.000000 2 1 0 -1.973672 -0.055051 0.000000 3 6 0 -0.534694 1.494393 0.000000 4 1 0 -1.271721 2.307844 0.000000 5 1 0 0.513730 1.819355 0.000000 6 6 0 0.000000 -0.925075 0.000000 7 1 0 -0.502764 -1.909356 0.000000 8 6 0 1.333500 -0.860750 0.000000 9 1 0 1.888528 0.086214 0.000000 10 1 0 1.957883 -1.763554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821874 5.8953348 4.5925537 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 70.0080122468 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\cisbutadiene_AM1_SE.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) = 0.487971835579E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-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=7.92D-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=8.30D-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 -- -1.32735 -1.12533 -0.88833 -0.70105 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887326 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888020 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880346 0.000000 0.000000 0.000000 8 C 0.000000 4.207983 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887325 Mulliken charges: 1 1 C -0.136325 2 H 0.119654 3 C -0.207983 4 H 0.112674 5 H 0.111980 6 C -0.136325 7 H 0.119654 8 C -0.207983 9 H 0.111979 10 H 0.112675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016671 3 C 0.016671 6 C -0.016672 8 C 0.016671 APT charges: 1 1 C -0.085601 2 H 0.093329 3 C -0.194301 4 H 0.104447 5 H 0.082126 6 C -0.085602 7 H 0.093329 8 C -0.194301 9 H 0.082125 10 H 0.104448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007728 3 C -0.007728 6 C 0.007727 8 C -0.007728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.0258 Z= 0.0000 Tot= 0.0414 N-N= 7.000801224677D+01 E-N=-1.117224128322D+02 KE=-1.339910181397D+01 Symmetry A' KE=-1.198990173520D+01 Symmetry A" KE=-1.409200078766D+00 Exact polarizability: 48.189 -5.709 50.858 0.000 0.000 6.766 Approx polarizability: 34.161 -0.584 34.434 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 --- -40.3336 -8.0121 -4.5224 -2.6147 -0.0003 0.0115 Low frequencies --- 0.0331 312.4569 485.1551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2217143 0.2294726 4.3422540 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 -- -40.3331 312.4569 485.1551 Red. masses -- 1.4869 2.6016 1.1394 Frc consts -- 0.0014 0.1497 0.1580 IR Inten -- 0.0000 0.0339 7.9428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.08 -0.06 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.49 -0.10 0.07 0.00 0.00 0.00 0.22 3 6 0.00 0.00 -0.08 0.21 -0.14 0.00 0.00 0.00 0.04 4 1 0.00 0.00 0.12 0.42 0.05 0.00 0.00 0.00 0.55 5 1 0.00 0.00 -0.47 0.29 -0.39 0.00 0.00 0.00 -0.38 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 0.05 -0.11 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.47 -0.31 0.37 0.00 0.00 0.00 -0.38 10 1 0.00 0.00 -0.12 0.15 0.40 0.00 0.00 0.00 0.55 4 5 6 A' A" A" Frequencies -- 587.7369 695.3546 942.5335 Red. masses -- 2.1426 1.3095 1.1496 Frc consts -- 0.4361 0.3730 0.6017 IR Inten -- 0.2943 0.0000 39.9564 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.02 0.00 0.00 0.00 0.12 0.00 0.00 0.08 2 1 0.17 0.11 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 3 6 0.00 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 4 1 -0.32 -0.18 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 5 1 -0.14 0.50 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 6 6 -0.07 -0.20 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 1 -0.14 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 8 6 -0.09 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 -0.46 0.25 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 10 1 0.25 0.27 0.00 0.00 0.00 0.56 0.00 0.00 0.19 7 8 9 A' A" A" Frequencies -- 958.7969 997.4484 1051.0378 Red. masses -- 1.3903 1.4271 1.3836 Frc consts -- 0.7531 0.8365 0.9005 IR Inten -- 0.0231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.00 0.00 -0.14 0.00 0.00 -0.05 2 1 0.00 -0.09 0.00 0.00 0.00 0.65 0.00 0.00 0.02 3 6 -0.09 0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.12 4 1 0.35 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 -0.48 5 1 0.08 -0.39 0.00 0.00 0.00 0.23 0.00 0.00 -0.50 6 6 0.03 -0.05 0.00 0.00 0.00 0.14 0.00 0.00 0.05 7 1 -0.09 0.02 0.00 0.00 0.00 -0.65 0.00 0.00 -0.02 8 6 0.05 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 9 1 -0.36 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 0.50 10 1 0.51 0.24 0.00 0.00 0.00 0.02 0.00 0.00 0.48 10 11 12 A" A' A' Frequencies -- 1054.8940 1085.5992 1187.8187 Red. masses -- 1.3389 1.6556 1.4578 Frc consts -- 0.8778 1.1496 1.2119 IR Inten -- 91.9535 2.8775 0.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.12 0.01 0.00 -0.12 0.03 0.00 2 1 0.00 0.00 -0.02 -0.16 0.20 0.00 -0.26 0.59 0.00 3 6 0.00 0.00 0.12 0.10 -0.07 0.00 0.02 0.06 0.00 4 1 0.00 0.00 -0.48 -0.30 -0.40 0.00 0.00 0.07 0.00 5 1 0.00 0.00 -0.50 -0.07 0.39 0.00 -0.05 0.23 0.00 6 6 0.00 0.00 -0.03 0.02 0.12 0.00 0.00 -0.13 0.00 7 1 0.00 0.00 -0.02 -0.16 0.20 0.00 0.52 -0.38 0.00 8 6 0.00 0.00 0.12 0.05 -0.12 0.00 0.06 0.00 0.00 9 1 0.00 0.00 -0.50 -0.36 0.16 0.00 0.22 -0.10 0.00 10 1 0.00 0.00 -0.48 0.46 0.20 0.00 0.07 -0.01 0.00 13 14 15 A' A' A' Frequencies -- 1289.3320 1357.5492 1401.7871 Red. masses -- 1.1415 1.4161 1.0915 Frc consts -- 1.1180 1.5377 1.2637 IR Inten -- 0.0491 0.0004 0.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.11 -0.03 0.00 -0.01 -0.05 0.00 2 1 -0.14 0.65 0.00 -0.03 0.53 0.00 -0.05 0.12 0.00 3 6 -0.05 -0.04 0.00 -0.06 -0.03 0.00 -0.01 -0.04 0.00 4 1 -0.03 -0.02 0.00 -0.10 -0.10 0.00 0.38 0.33 0.00 5 1 0.00 -0.21 0.00 0.06 -0.42 0.00 -0.15 0.45 0.00 6 6 0.01 -0.04 0.00 0.00 0.12 0.00 0.05 0.00 0.00 7 1 -0.61 0.28 0.00 0.51 -0.15 0.00 -0.10 0.08 0.00 8 6 0.05 0.04 0.00 -0.05 -0.05 0.00 0.04 0.01 0.00 9 1 0.21 -0.05 0.00 -0.39 0.16 0.00 -0.41 0.25 0.00 10 1 0.03 0.02 0.00 -0.12 -0.07 0.00 -0.41 -0.29 0.00 16 17 18 A' A' A' Frequencies -- 1451.3301 1836.4978 1867.0565 Red. masses -- 1.3879 7.6709 9.5403 Frc consts -- 1.7224 15.2432 19.5941 IR Inten -- 4.1916 0.9003 0.4523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.10 -0.40 0.00 -0.03 0.51 0.00 2 1 -0.02 -0.13 0.00 -0.23 0.20 0.00 0.12 0.09 0.00 3 6 0.04 0.08 0.00 0.10 0.36 0.00 -0.09 -0.35 0.00 4 1 -0.41 -0.33 0.00 -0.21 0.09 0.00 0.13 -0.15 0.00 5 1 0.17 -0.40 0.00 0.23 -0.02 0.00 -0.22 0.02 0.00 6 6 0.05 -0.09 0.00 0.41 0.01 0.00 0.48 -0.15 0.00 7 1 -0.13 0.01 0.00 -0.14 0.27 0.00 0.11 0.10 0.00 8 6 0.08 0.02 0.00 -0.37 -0.02 0.00 -0.36 0.00 0.00 9 1 -0.35 0.26 0.00 -0.03 -0.23 0.00 -0.03 -0.22 0.00 10 1 -0.41 -0.32 0.00 -0.04 0.22 0.00 -0.11 0.16 0.00 19 20 21 A' A' A' Frequencies -- 3141.3730 3149.4887 3178.4665 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2527 6.3153 6.5677 IR Inten -- 0.1780 15.6323 9.3077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.00 2 1 0.65 0.16 0.00 0.61 0.15 0.00 0.22 0.06 0.00 3 6 0.02 0.00 0.00 0.03 0.00 0.00 -0.06 0.02 0.00 4 1 -0.08 0.10 0.00 -0.13 0.16 0.00 0.30 -0.36 0.00 5 1 -0.18 -0.06 0.00 -0.23 -0.08 0.00 0.44 0.16 0.00 6 6 0.02 0.05 0.00 -0.03 -0.04 0.00 0.01 0.02 0.00 7 1 -0.31 -0.59 0.00 0.29 0.56 0.00 -0.11 -0.20 0.00 8 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.06 0.00 9 1 0.10 0.16 0.00 -0.13 -0.20 0.00 -0.25 -0.39 0.00 10 1 -0.08 0.11 0.00 0.12 -0.16 0.00 0.29 -0.38 0.00 22 23 24 A' A' A' Frequencies -- 3180.3779 3214.4127 3215.9893 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5792 6.4170 6.4181 IR Inten -- 19.4432 41.4238 17.7938 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.31 -0.08 0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 3 6 0.06 -0.02 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 4 1 -0.28 0.34 0.00 0.35 -0.37 0.00 -0.35 0.37 0.00 5 1 -0.43 -0.15 0.00 -0.47 -0.14 0.00 0.46 0.13 0.00 6 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 -0.28 0.00 0.02 0.03 0.00 0.01 0.02 0.00 8 6 0.00 0.06 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 9 1 -0.25 -0.38 0.00 0.24 0.43 0.00 0.23 0.42 0.00 10 1 0.26 -0.35 0.00 0.28 -0.42 0.00 0.28 -0.43 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 -- 86.84077 306.13040 392.97117 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) 0.99739 0.28293 0.22041 Rotational constants (GHZ): 20.78219 5.89533 4.59255 1 imaginary frequencies ignored. Zero-point vibrational energy 225152.1 (Joules/Mol) 53.81264 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.56 698.03 845.62 1000.46 1356.09 (Kelvin) 1379.49 1435.10 1512.21 1517.76 1561.93 1709.00 1855.06 1953.21 2016.86 2088.14 2642.31 2686.27 4519.73 4531.41 4573.10 4575.85 4624.82 4627.09 Zero-point correction= 0.085756 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090721 Thermal correction to Gibbs Free Energy= 0.059721 Sum of electronic and zero-point Energies= 0.134553 Sum of electronic and thermal Energies= 0.138574 Sum of electronic and thermal Enthalpies= 0.139518 Sum of electronic and thermal Free Energies= 0.108518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.336 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 0.339161D-27 -27.469594 -63.251078 Total V=0 0.944716D+12 11.975301 27.574150 Vib (Bot) 0.593543D-39 -39.226548 -90.322465 Vib (Bot) 1 0.604315D+00 -0.218736 -0.503659 Vib (Bot) 2 0.343201D+00 -0.464452 -1.069440 Vib (Bot) 3 0.257258D+00 -0.589632 -1.357677 Vib (V=0) 0.165328D+01 0.218347 0.502763 Vib (V=0) 1 0.128435D+01 0.108682 0.250249 Vib (V=0) 2 0.110645D+01 0.043933 0.101160 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 0.365883D+05 4.563342 10.507483 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009612 -0.000016724 -0.000026626 2 1 0.000001604 -0.000002790 -0.000011718 3 6 0.000012380 -0.000021542 0.000023303 4 1 -0.000012921 0.000022482 0.000007677 5 1 -0.000004614 0.000008028 0.000007684 6 6 -0.000008697 0.000015133 -0.000026784 7 1 -0.000001710 0.000002976 -0.000011190 8 6 -0.000013699 0.000023835 0.000024099 9 1 0.000004829 -0.000008402 0.000006513 10 1 0.000013216 -0.000022995 0.000007041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026784 RMS 0.000014889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037453 RMS 0.000013438 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 0.01986 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04975 0.09810 0.10007 0.11306 Eigenvalues --- 0.11709 0.12311 0.12547 0.15949 0.20761 Eigenvalues --- 0.35397 0.35416 0.35904 0.36029 0.37614 Eigenvalues --- 0.37630 0.52723 0.81891 0.84186 Eigenvalue 1 is -2.16D-04 should be greater than 0.000000 Eigenvector: D8 D7 D6 D5 D11 1 0.51761 0.49949 0.49949 0.48137 0.02215 D2 D12 D1 D3 D10 1 0.02215 0.01178 0.01178 -0.00722 -0.00722 Angle between quadratic step and forces= 41.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009492 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08862 0.00001 0.00000 0.00001 0.00001 2.08863 R2 2.52288 0.00004 0.00000 0.00004 0.00004 2.52292 R3 2.73915 -0.00001 0.00000 -0.00001 -0.00001 2.73914 R4 2.07432 0.00003 0.00000 0.00007 0.00007 2.07440 R5 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 R6 2.08862 0.00001 0.00000 0.00001 0.00001 2.08863 R7 2.52288 0.00004 0.00000 0.00004 0.00004 2.52292 R8 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 R9 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 A1 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A2 1.99874 0.00000 0.00000 -0.00001 -0.00001 1.99874 A3 2.19320 -0.00002 0.00000 -0.00008 -0.00008 2.19312 A4 2.12766 0.00001 0.00000 0.00004 0.00004 2.12770 A5 2.14915 0.00001 0.00000 0.00010 0.00010 2.14924 A6 2.00638 -0.00001 0.00000 -0.00014 -0.00014 2.00625 A7 1.99874 0.00000 0.00000 -0.00001 -0.00001 1.99874 A8 2.19320 -0.00002 0.00000 -0.00008 -0.00008 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 2.12766 0.00000 0.00000 0.00003 0.00003 2.12770 A12 2.00638 -0.00001 0.00000 -0.00013 -0.00013 2.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-9.225354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8194 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5196 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.661 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9058 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.137 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9572 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5195 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6612 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1368 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9062 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.957 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 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-279|Freq|RAM1|ZDO|C4H6|AL1913|15-Oct-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-3.8171930684,1.173203674,0.0626975631|H,-4.0460 549135,1.571423288,-0.942598994|C,-4.2046849866,1.8474396058,1.1478767 162|H,-4.7504912506,2.7971425036,1.076656478|H,-4.006570869,1.50272103 74,2.1709663096|C,-3.0949340625,-0.0835269939,0.0618079063|H,-2.866687 7031,-0.4806756542,-0.9440531585|C,-2.7067767361,-0.7589207451,1.14602 99545|H,-2.9042655679,-0.4152901828,2.1696086283|H,-2.1610149627,-1.70 85462287,1.0734695464||Version=EM64W-G09RevD.01|State=1-A'|HF=0.048797 2|RMSD=2.207e-010|RMSF=1.489e-005|ZeroPoint=0.0857559|Thermal=0.089776 4|Dipole=0.0000047,-0.0000082,0.016304|DipoleDeriv=-0.1042352,-0.06481 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14,0.00006407,-0.00026331,-0.00024349,0.00003964,0.00011450,0.00018267 ,-0.00009218,0.01545849,-0.02116417,0.00804693,-0.00175431,-0.00086008 ,0.00046130,0.11827581,-0.24768088,-0.01626760,0.01094092,-0.01027694, -0.00778915,-0.14700038,0.27828928,-0.00058114,0.00101118,-0.00257360, -0.00030819,0.00053624,0.00005963,0.00008850,-0.00015398,-0.00002869,0 .00002287,-0.00003979,0.00005584,-0.00005049,0.00008785,-0.00004782,-0 .01541241,0.02681759,-0.00186639,-0.00034694,0.00060367,-0.00016269,0. 01169646,-0.02035184,-0.04067164,0.01291379,-0.02246999,-0.00570735,-0 .00802246,0.01395908,0.05094266||-0.00000961,0.00001672,0.00002663,-0. 00000160,0.00000279,0.00001172,-0.00001238,0.00002154,-0.00002330,0.00 001292,-0.00002248,-0.00000768,0.00000461,-0.00000803,-0.00000768,0.00 000870,-0.00001513,0.00002678,0.00000171,-0.00000298,0.00001119,0.0000 1370,-0.00002384,-0.00002410,-0.00000483,0.00000840,-0.00000651,-0.000 01322,0.00002300,-0.00000704|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:45:22 2015.