Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9860. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 1\SemiAM1\cisbut adiene_SemiAM1_Opt SA4213TS.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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; --------------------------------- cisbutadiene_semiAM1_Opt SA4213TS --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -1.54752 -0.50311 H 0. -2.62714 -0.38705 H 0. -1.17217 -1.52349 C 0. -0.73573 0.56291 H 0. -1.1936 1.55174 C 0. 0.73573 0.56291 H 0. 1.1936 1.55174 C 0. 1.54752 -0.50311 H 0. 2.62714 -0.38705 H 0. 1.17217 -1.52349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0858 estimate D2E/DX2 ! ! R2 R(1,3) 1.0872 estimate D2E/DX2 ! ! R3 R(1,4) 1.3399 estimate D2E/DX2 ! ! R4 R(4,5) 1.0897 estimate D2E/DX2 ! ! R5 R(4,6) 1.4715 estimate D2E/DX2 ! ! R6 R(6,7) 1.0897 estimate D2E/DX2 ! ! R7 R(6,8) 1.3399 estimate D2E/DX2 ! ! R8 R(8,9) 1.0858 estimate D2E/DX2 ! ! R9 R(8,10) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3318 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1537 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.5145 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8643 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.2896 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.8461 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.8461 estimate D2E/DX2 ! ! A8 A(4,6,8) 127.2896 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.8643 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.1537 estimate D2E/DX2 ! ! A11 A(6,8,10) 122.5145 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.3318 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 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) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.547517 -0.503110 2 1 0 0.000000 -2.627136 -0.387047 3 1 0 0.000000 -1.172173 -1.523490 4 6 0 0.000000 -0.735733 0.562910 5 1 0 0.000000 -1.193602 1.551739 6 6 0 0.000000 0.735733 0.562910 7 1 0 0.000000 1.193602 1.551739 8 6 0 0.000000 1.547517 -0.503110 9 1 0 0.000000 2.627136 -0.387047 10 1 0 0.000000 1.172173 -1.523490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085840 0.000000 3 H 1.087224 1.846190 0.000000 4 C 1.339922 2.116560 2.131559 0.000000 5 H 2.085105 2.411206 3.075304 1.089692 0.000000 6 C 2.519846 3.494467 2.827219 1.471465 2.167975 7 H 3.425804 4.284499 3.879939 2.167975 2.387203 8 C 3.095034 4.176266 2.904805 2.519846 3.425804 9 H 4.176266 5.254272 3.965634 3.494467 4.284499 10 H 2.904805 3.965634 2.344347 2.827219 3.879939 6 7 8 9 10 6 C 0.000000 7 H 1.089692 0.000000 8 C 1.339922 2.085105 0.000000 9 H 2.116560 2.411206 1.085840 0.000000 10 H 2.131559 3.075304 1.087224 1.846190 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547517 -0.503110 2 1 0 0.000000 2.627136 -0.387047 3 1 0 0.000000 1.172173 -1.523490 4 6 0 0.000000 0.735733 0.562910 5 1 0 0.000000 1.193602 1.551739 6 6 0 0.000000 -0.735733 0.562910 7 1 0 0.000000 -1.193602 1.551739 8 6 0 0.000000 -1.547517 -0.503110 9 1 0 0.000000 -2.627136 -0.387047 10 1 0 0.000000 -1.172173 -1.523490 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5017355 5.6141053 4.4517523 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7855151433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.506165132354E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31863 -1.13370 -0.88716 -0.70601 -0.62005 Alpha occ. eigenvalues -- -0.54856 -0.52005 -0.45063 -0.43897 -0.43816 Alpha occ. eigenvalues -- -0.34498 Alpha virt. eigenvalues -- 0.01669 0.08287 0.14371 0.14903 0.15977 Alpha virt. eigenvalues -- 0.17139 0.18718 0.19089 0.20814 0.21095 Alpha virt. eigenvalues -- 0.21855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206944 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.886307 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134847 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.883269 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134847 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 0.883269 0.000000 0.000000 0.000000 8 C 0.000000 4.206944 0.000000 0.000000 9 H 0.000000 0.000000 0.886307 0.000000 10 H 0.000000 0.000000 0.000000 0.888633 Mulliken charges: 1 1 C -0.206944 2 H 0.113693 3 H 0.111367 4 C -0.134847 5 H 0.116731 6 C -0.134847 7 H 0.116731 8 C -0.206944 9 H 0.113693 10 H 0.111367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018116 4 C -0.018116 6 C -0.018116 8 C 0.018116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0261 Tot= 0.0261 N-N= 6.978551514326D+01 E-N=-1.112523240154D+02 KE=-1.340366137812D+01 Symmetry A1 KE=-6.867565530366D+00 Symmetry A2 KE=-6.311533398568D-01 Symmetry B1 KE=-7.734117279096D-01 Symmetry B2 KE=-5.131530779990D+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 0.000000000 0.016008809 0.009486681 2 1 0.000000000 -0.008280011 -0.000418102 3 1 0.000000000 0.001492719 -0.007217436 4 6 0.000000000 0.017490762 -0.013080779 5 1 0.000000000 -0.001218856 0.011229635 6 6 0.000000000 -0.017490762 -0.013080779 7 1 0.000000000 0.001218856 0.011229635 8 6 0.000000000 -0.016008809 0.009486681 9 1 0.000000000 0.008280011 -0.000418102 10 1 0.000000000 -0.001492719 -0.007217436 ------------------------------------------------------------------- Cartesian Forces: Max 0.017490762 RMS 0.008461505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025493423 RMS 0.006717433 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 --- 0.01143 0.02036 0.02036 0.02883 0.02883 Eigenvalues --- 0.02883 0.02883 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34848 0.34848 0.35135 0.35135 0.35298 Eigenvalues --- 0.35298 0.35565 0.57222 0.57222 RFO step: Lambda=-4.60469500D-03 EMin= 1.14340893D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06641468 RMS(Int)= 0.00069804 Iteration 2 RMS(Cart)= 0.00121341 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05194 0.00819 0.00000 0.02290 0.02290 2.07484 R2 2.05456 0.00729 0.00000 0.02048 0.02048 2.07503 R3 2.53209 -0.00706 0.00000 -0.01224 -0.01224 2.51985 R4 2.05922 0.01070 0.00000 0.03031 0.03031 2.08953 R5 2.78067 -0.02549 0.00000 -0.07076 -0.07076 2.70990 R6 2.05922 0.01070 0.00000 0.03031 0.03031 2.08953 R7 2.53209 -0.00706 0.00000 -0.01224 -0.01224 2.51985 R8 2.05194 0.00819 0.00000 0.02290 0.02290 2.07484 R9 2.05456 0.00729 0.00000 0.02048 0.02048 2.07503 A1 2.03037 -0.00164 0.00000 -0.00994 -0.00994 2.02043 A2 2.11453 0.00103 0.00000 0.00627 0.00627 2.12080 A3 2.13828 0.00060 0.00000 0.00367 0.00367 2.14195 A4 2.05712 0.00787 0.00000 0.04107 0.04107 2.09819 A5 2.22162 -0.00830 0.00000 -0.03694 -0.03694 2.18468 A6 2.00444 0.00043 0.00000 -0.00413 -0.00413 2.00032 A7 2.00444 0.00043 0.00000 -0.00413 -0.00413 2.00032 A8 2.22162 -0.00830 0.00000 -0.03694 -0.03694 2.18468 A9 2.05712 0.00787 0.00000 0.04107 0.04107 2.09819 A10 2.11453 0.00103 0.00000 0.00627 0.00627 2.12080 A11 2.13828 0.00060 0.00000 0.00367 0.00367 2.14195 A12 2.03037 -0.00164 0.00000 -0.00994 -0.00994 2.02043 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025493 0.000450 NO RMS Force 0.006717 0.000300 NO Maximum Displacement 0.189329 0.001800 NO RMS Displacement 0.067288 0.001200 NO Predicted change in Energy=-2.337968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.485139 -0.507394 2 1 0 0.000000 -2.580856 -0.437304 3 1 0 0.000000 -1.071985 -1.524764 4 6 0 0.000000 -0.717009 0.582585 5 1 0 0.000000 -1.177474 1.587879 6 6 0 0.000000 0.717009 0.582585 7 1 0 0.000000 1.177474 1.587879 8 6 0 0.000000 1.485139 -0.507394 9 1 0 0.000000 2.580856 -0.437304 10 1 0 0.000000 1.071985 -1.524764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097957 0.000000 3 H 1.098061 1.859909 0.000000 4 C 1.333446 2.124641 2.137037 0.000000 5 H 2.117741 2.463909 3.114429 1.105732 0.000000 6 C 2.457135 3.451969 2.764312 1.434018 2.144687 7 H 3.388167 4.269240 3.840392 2.144687 2.354948 8 C 2.970277 4.066599 2.752076 2.457135 3.388167 9 H 4.066599 5.161712 3.811275 3.451969 4.269240 10 H 2.752076 3.811275 2.143970 2.764312 3.840392 6 7 8 9 10 6 C 0.000000 7 H 1.105732 0.000000 8 C 1.333446 2.117741 0.000000 9 H 2.124641 2.463909 1.097957 0.000000 10 H 2.137037 3.114429 1.098061 1.859909 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.485139 -0.512525 2 1 0 0.000000 2.580856 -0.442434 3 1 0 0.000000 1.071985 -1.529894 4 6 0 0.000000 0.717009 0.577455 5 1 0 0.000000 1.177474 1.582748 6 6 0 0.000000 -0.717009 0.577455 7 1 0 0.000000 -1.177474 1.582748 8 6 0 0.000000 -1.485139 -0.512525 9 1 0 0.000000 -2.580856 -0.442434 10 1 0 0.000000 -1.071985 -1.529894 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6631994 6.0300212 4.6678343 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2017094516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 1\SemiAM1\cisbutadiene_SemiAM1_Opt SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=5.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.491687531430E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.003913582 -0.001709482 2 1 0.000000000 0.000113819 -0.001217660 3 1 0.000000000 -0.001484222 -0.000164086 4 6 0.000000000 -0.011963830 0.003357555 5 1 0.000000000 -0.000962699 -0.000266329 6 6 0.000000000 0.011963830 0.003357555 7 1 0.000000000 0.000962699 -0.000266329 8 6 0.000000000 0.003913582 -0.001709482 9 1 0.000000000 -0.000113819 -0.001217660 10 1 0.000000000 0.001484222 -0.000164086 ------------------------------------------------------------------- Cartesian Forces: Max 0.011963830 RMS 0.003438683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018210514 RMS 0.003709747 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= -1.45D-03 DEPred=-2.34D-03 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7315D-01 Trust test= 6.19D-01 RLast= 1.24D-01 DXMaxT set to 3.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01143 0.02058 0.02058 0.02883 0.02883 Eigenvalues --- 0.02883 0.02883 0.15388 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16238 0.22000 0.23036 Eigenvalues --- 0.31992 0.34848 0.35039 0.35135 0.35227 Eigenvalues --- 0.35298 0.48607 0.57222 0.64454 RFO step: Lambda=-2.86087902D-04 EMin= 1.14340893D-02 Quartic linear search produced a step of -0.27467. Iteration 1 RMS(Cart)= 0.02195345 RMS(Int)= 0.00006197 Iteration 2 RMS(Cart)= 0.00007235 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07484 -0.00019 -0.00629 0.00785 0.00156 2.07640 R2 2.07503 -0.00041 -0.00562 0.00653 0.00091 2.07594 R3 2.51985 0.00557 0.00336 0.00277 0.00613 2.52598 R4 2.08953 0.00016 -0.00833 0.01125 0.00292 2.09245 R5 2.70990 0.01821 0.01944 0.01165 0.03109 2.74099 R6 2.08953 0.00016 -0.00833 0.01125 0.00292 2.09245 R7 2.51985 0.00557 0.00336 0.00277 0.00613 2.52598 R8 2.07484 -0.00019 -0.00629 0.00785 0.00156 2.07640 R9 2.07503 -0.00041 -0.00562 0.00653 0.00091 2.07594 A1 2.02043 -0.00183 0.00273 -0.01216 -0.00943 2.01100 A2 2.12080 0.00068 -0.00172 0.00551 0.00379 2.12459 A3 2.14195 0.00115 -0.00101 0.00665 0.00564 2.14759 A4 2.09819 -0.00298 -0.01128 0.00469 -0.00659 2.09160 A5 2.18468 0.00389 0.01015 -0.00105 0.00910 2.19378 A6 2.00032 -0.00092 0.00113 -0.00365 -0.00251 1.99780 A7 2.00032 -0.00092 0.00113 -0.00365 -0.00251 1.99780 A8 2.18468 0.00389 0.01015 -0.00105 0.00910 2.19378 A9 2.09819 -0.00298 -0.01128 0.00469 -0.00659 2.09160 A10 2.12080 0.00068 -0.00172 0.00551 0.00379 2.12459 A11 2.14195 0.00115 -0.00101 0.00665 0.00564 2.14759 A12 2.02043 -0.00183 0.00273 -0.01216 -0.00943 2.01100 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018211 0.000450 NO RMS Force 0.003710 0.000300 NO Maximum Displacement 0.065899 0.001800 NO RMS Displacement 0.021975 0.001200 NO Predicted change in Energy=-4.125689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.505144 -0.506036 2 1 0 0.000000 -2.601298 -0.430073 3 1 0 0.000000 -1.106857 -1.529834 4 6 0 0.000000 -0.725234 0.579545 5 1 0 0.000000 -1.183812 1.587401 6 6 0 0.000000 0.725234 0.579545 7 1 0 0.000000 1.183812 1.587401 8 6 0 0.000000 1.505144 -0.506036 9 1 0 0.000000 2.601298 -0.430073 10 1 0 0.000000 1.106857 -1.529834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098782 0.000000 3 H 1.098542 1.855486 0.000000 4 C 1.336692 2.130479 2.143622 0.000000 5 H 2.117954 2.465657 3.118184 1.107279 0.000000 6 C 2.480539 3.476369 2.793928 1.450468 2.158757 7 H 3.407780 4.289203 3.868374 2.158757 2.367624 8 C 3.010289 4.107145 2.805479 2.480539 3.407780 9 H 4.107145 5.202596 3.867801 3.476369 4.289203 10 H 2.805479 3.867801 2.213714 2.793928 3.868374 6 7 8 9 10 6 C 0.000000 7 H 1.107279 0.000000 8 C 1.336692 2.117954 0.000000 9 H 2.130479 2.465657 1.098782 0.000000 10 H 2.143622 3.118184 1.098542 1.855486 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505144 -0.510606 2 1 0 0.000000 2.601298 -0.434643 3 1 0 0.000000 1.106857 -1.534404 4 6 0 0.000000 0.725234 0.574975 5 1 0 0.000000 1.183812 1.582831 6 6 0 0.000000 -0.725234 0.574975 7 1 0 0.000000 -1.183812 1.582831 8 6 0 0.000000 -1.505144 -0.510606 9 1 0 0.000000 -2.601298 -0.434643 10 1 0 0.000000 -1.106857 -1.534404 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7488140 5.8814389 4.5824905 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9675327348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 1\SemiAM1\cisbutadiene_SemiAM1_Opt SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.91D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488183607039E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001194795 0.001799643 2 1 0.000000000 0.000827391 -0.000385663 3 1 0.000000000 -0.000510314 0.000666614 4 6 0.000000000 -0.000502094 -0.000723788 5 1 0.000000000 0.000517527 -0.001356806 6 6 0.000000000 0.000502094 -0.000723788 7 1 0.000000000 -0.000517527 -0.001356806 8 6 0.000000000 -0.001194795 0.001799643 9 1 0.000000000 -0.000827391 -0.000385663 10 1 0.000000000 0.000510314 0.000666614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799643 RMS 0.000778421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571853 RMS 0.000838148 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.50D-04 DEPred=-4.13D-04 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 6.2756D-01 1.2002D-01 Trust test= 8.49D-01 RLast= 4.00D-02 DXMaxT set to 3.73D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01143 0.02055 0.02055 0.02883 0.02883 Eigenvalues --- 0.02883 0.02883 0.14402 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16189 0.22000 0.23097 Eigenvalues --- 0.34848 0.35020 0.35135 0.35221 0.35298 Eigenvalues --- 0.35595 0.46293 0.57222 0.78627 RFO step: Lambda=-3.20431011D-05 EMin= 1.14340893D-02 Quartic linear search produced a step of -0.10148. Iteration 1 RMS(Cart)= 0.00212539 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.50D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07640 -0.00085 -0.00016 -0.00203 -0.00218 2.07421 R2 2.07594 -0.00081 -0.00009 -0.00200 -0.00210 2.07385 R3 2.52598 -0.00257 -0.00062 -0.00282 -0.00344 2.52254 R4 2.09245 -0.00145 -0.00030 -0.00338 -0.00368 2.08878 R5 2.74099 -0.00153 -0.00315 0.00163 -0.00152 2.73947 R6 2.09245 -0.00145 -0.00030 -0.00338 -0.00368 2.08878 R7 2.52598 -0.00257 -0.00062 -0.00282 -0.00344 2.52254 R8 2.07640 -0.00085 -0.00016 -0.00203 -0.00218 2.07421 R9 2.07594 -0.00081 -0.00009 -0.00200 -0.00210 2.07385 A1 2.01100 -0.00039 0.00096 -0.00331 -0.00235 2.00865 A2 2.12459 0.00029 -0.00038 0.00203 0.00164 2.12624 A3 2.14759 0.00010 -0.00057 0.00128 0.00071 2.14830 A4 2.09160 0.00001 0.00067 -0.00153 -0.00086 2.09074 A5 2.19378 -0.00022 -0.00092 0.00089 -0.00004 2.19375 A6 1.99780 0.00020 0.00026 0.00064 0.00090 1.99870 A7 1.99780 0.00020 0.00026 0.00064 0.00090 1.99870 A8 2.19378 -0.00022 -0.00092 0.00089 -0.00004 2.19375 A9 2.09160 0.00001 0.00067 -0.00153 -0.00086 2.09074 A10 2.12459 0.00029 -0.00038 0.00203 0.00164 2.12624 A11 2.14759 0.00010 -0.00057 0.00128 0.00071 2.14830 A12 2.01100 -0.00039 0.00096 -0.00331 -0.00235 2.00865 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.004785 0.001800 NO RMS Displacement 0.002126 0.001200 NO Predicted change in Energy=-2.046673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503640 -0.504789 2 1 0 0.000000 -2.598766 -0.430744 3 1 0 0.000000 -1.106443 -1.527822 4 6 0 0.000000 -0.724832 0.579341 5 1 0 0.000000 -1.183505 1.585016 6 6 0 0.000000 0.724832 0.579341 7 1 0 0.000000 1.183505 1.585016 8 6 0 0.000000 1.503640 -0.504789 9 1 0 0.000000 2.598766 -0.430744 10 1 0 0.000000 1.106443 -1.527822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097434 1.852189 0.000000 4 C 1.334871 2.128826 2.141439 0.000000 5 H 2.114184 2.462976 3.113791 1.105334 0.000000 6 C 2.478190 3.473697 2.791721 1.449663 2.157111 7 H 3.404120 4.285891 3.864404 2.157111 2.367009 8 C 3.007280 4.103074 2.803414 2.478190 3.404120 9 H 4.103074 5.197532 3.864215 3.473697 4.285891 10 H 2.803414 3.864215 2.212887 2.791721 3.864404 6 7 8 9 10 6 C 0.000000 7 H 1.105334 0.000000 8 C 1.334871 2.114184 0.000000 9 H 2.128826 2.462976 1.097626 0.000000 10 H 2.141439 3.113791 1.097434 1.852189 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503640 -0.509707 2 1 0 0.000000 2.598766 -0.435661 3 1 0 0.000000 1.106443 -1.532739 4 6 0 0.000000 0.724832 0.574424 5 1 0 0.000000 1.183505 1.580099 6 6 0 0.000000 -0.724832 0.574424 7 1 0 0.000000 -1.183505 1.580099 8 6 0 0.000000 -1.503640 -0.509707 9 1 0 0.000000 -2.598766 -0.435661 10 1 0 0.000000 -1.106443 -1.532739 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8028358 5.8918943 4.5914721 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0084330079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 1\SemiAM1\cisbutadiene_SemiAM1_Opt SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=2.89D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487984796626E-01 A.U. after 8 cycles NFock= 7 Conv=0.41D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000022453 0.000005007 2 1 0.000000000 -0.000080925 -0.000190726 3 1 0.000000000 -0.000113412 -0.000171325 4 6 0.000000000 0.000333479 0.000353279 5 1 0.000000000 0.000062842 0.000003764 6 6 0.000000000 -0.000333479 0.000353279 7 1 0.000000000 -0.000062842 0.000003764 8 6 0.000000000 -0.000022453 0.000005007 9 1 0.000000000 0.000080925 -0.000190726 10 1 0.000000000 0.000113412 -0.000171325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353279 RMS 0.000147342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390260 RMS 0.000139248 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-05 DEPred=-2.05D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-03 DXNew= 6.2756D-01 2.8755D-02 Trust test= 9.71D-01 RLast= 9.59D-03 DXMaxT set to 3.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01143 0.02055 0.02055 0.02883 0.02883 Eigenvalues --- 0.02883 0.02883 0.12195 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16222 0.22000 0.23226 Eigenvalues --- 0.33994 0.34848 0.35135 0.35211 0.35298 Eigenvalues --- 0.35562 0.51360 0.57222 0.83358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11317450D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96824 0.03176 Iteration 1 RMS(Cart)= 0.00095414 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.82D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07421 0.00007 0.00007 0.00004 0.00011 2.07433 R2 2.07385 0.00012 0.00007 0.00018 0.00024 2.07409 R3 2.52254 0.00039 0.00011 0.00034 0.00045 2.52299 R4 2.08878 -0.00002 0.00012 -0.00033 -0.00021 2.08857 R5 2.73947 -0.00022 0.00005 -0.00048 -0.00043 2.73904 R6 2.08878 -0.00002 0.00012 -0.00033 -0.00021 2.08857 R7 2.52254 0.00039 0.00011 0.00034 0.00045 2.52299 R8 2.07421 0.00007 0.00007 0.00004 0.00011 2.07433 R9 2.07385 0.00012 0.00007 0.00018 0.00024 2.07409 A1 2.00865 -0.00025 0.00007 -0.00202 -0.00195 2.00670 A2 2.12624 0.00015 -0.00005 0.00123 0.00118 2.12741 A3 2.14830 0.00010 -0.00002 0.00079 0.00077 2.14907 A4 2.09074 0.00012 0.00003 0.00056 0.00059 2.09133 A5 2.19375 -0.00011 0.00000 -0.00048 -0.00048 2.19327 A6 1.99870 0.00000 -0.00003 -0.00008 -0.00011 1.99859 A7 1.99870 0.00000 -0.00003 -0.00008 -0.00011 1.99859 A8 2.19375 -0.00011 0.00000 -0.00048 -0.00048 2.19327 A9 2.09074 0.00012 0.00003 0.00056 0.00059 2.09133 A10 2.12624 0.00015 -0.00005 0.00123 0.00118 2.12741 A11 2.14830 0.00010 -0.00002 0.00079 0.00077 2.14907 A12 2.00865 -0.00025 0.00007 -0.00202 -0.00195 2.00670 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.003052 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-1.133054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503147 -0.504596 2 1 0 0.000000 -2.598453 -0.432359 3 1 0 0.000000 -1.106201 -1.527863 4 6 0 0.000000 -0.724718 0.580098 5 1 0 0.000000 -1.183230 1.585722 6 6 0 0.000000 0.724718 0.580098 7 1 0 0.000000 1.183230 1.585722 8 6 0 0.000000 1.503147 -0.504596 9 1 0 0.000000 2.598453 -0.432359 10 1 0 0.000000 1.106201 -1.527863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097686 0.000000 3 H 1.097562 1.851201 0.000000 4 C 1.335108 2.129777 2.142202 0.000000 5 H 2.114658 2.464854 3.114538 1.105221 0.000000 6 C 2.477891 3.473980 2.792089 1.449436 2.156745 7 H 3.403829 4.286465 3.864700 2.156745 2.366461 8 C 3.006293 4.102235 2.802814 2.477891 3.403829 9 H 4.102235 5.196906 3.863235 3.473980 4.286465 10 H 2.802814 3.863235 2.212401 2.792089 3.864700 6 7 8 9 10 6 C 0.000000 7 H 1.105221 0.000000 8 C 1.335108 2.114658 0.000000 9 H 2.129777 2.464854 1.097686 0.000000 10 H 2.142202 3.114538 1.097562 1.851201 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503147 -0.509830 2 1 0 0.000000 2.598453 -0.437593 3 1 0 0.000000 1.106201 -1.533097 4 6 0 0.000000 0.724718 0.574864 5 1 0 0.000000 1.183230 1.580488 6 6 0 0.000000 -0.724718 0.574864 7 1 0 0.000000 -1.183230 1.580488 8 6 0 0.000000 -1.503147 -0.509830 9 1 0 0.000000 -2.598453 -0.437593 10 1 0 0.000000 -1.106201 -1.533097 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7830320 5.8950040 4.5923941 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079346948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 1\SemiAM1\cisbutadiene_SemiAM1_Opt SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.36D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972261252E-01 A.U. after 8 cycles NFock= 7 Conv=0.17D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000060484 0.000102001 2 1 0.000000000 -0.000026411 -0.000031871 3 1 0.000000000 -0.000009822 -0.000048648 4 6 0.000000000 -0.000041235 -0.000044533 5 1 0.000000000 -0.000023685 0.000023051 6 6 0.000000000 0.000041235 -0.000044533 7 1 0.000000000 0.000023685 0.000023051 8 6 0.000000000 -0.000060484 0.000102001 9 1 0.000000000 0.000026411 -0.000031871 10 1 0.000000000 0.000009822 -0.000048648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102001 RMS 0.000039170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041803 RMS 0.000023947 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= -1.25D-06 DEPred=-1.13D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-03 DXNew= 6.2756D-01 1.1028D-02 Trust test= 1.11D+00 RLast= 3.68D-03 DXMaxT set to 3.73D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01143 0.02055 0.02055 0.02883 0.02883 Eigenvalues --- 0.02883 0.02883 0.09947 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16332 0.22000 0.23000 Eigenvalues --- 0.34657 0.34848 0.35135 0.35217 0.35298 Eigenvalues --- 0.36367 0.53718 0.57222 0.83738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.36887149D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12190 -0.11755 -0.00436 Iteration 1 RMS(Cart)= 0.00029963 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.87D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07433 0.00002 0.00000 0.00008 0.00008 2.07441 R2 2.07409 0.00004 0.00002 0.00012 0.00014 2.07423 R3 2.52299 -0.00003 0.00004 -0.00013 -0.00009 2.52290 R4 2.08857 0.00003 -0.00004 0.00012 0.00008 2.08864 R5 2.73904 0.00004 -0.00006 0.00019 0.00013 2.73917 R6 2.08857 0.00003 -0.00004 0.00012 0.00008 2.08864 R7 2.52299 -0.00003 0.00004 -0.00013 -0.00009 2.52290 R8 2.07433 0.00002 0.00000 0.00008 0.00008 2.07441 R9 2.07409 0.00004 0.00002 0.00012 0.00014 2.07423 A1 2.00670 -0.00004 -0.00025 -0.00022 -0.00047 2.00623 A2 2.12741 0.00003 0.00015 0.00015 0.00030 2.12771 A3 2.14907 0.00001 0.00010 0.00007 0.00017 2.14924 A4 2.09133 0.00000 0.00007 -0.00004 0.00003 2.09136 A5 2.19327 -0.00003 -0.00006 -0.00013 -0.00018 2.19308 A6 1.99859 0.00003 -0.00001 0.00017 0.00016 1.99874 A7 1.99859 0.00003 -0.00001 0.00017 0.00016 1.99874 A8 2.19327 -0.00003 -0.00006 -0.00013 -0.00018 2.19308 A9 2.09133 0.00000 0.00007 -0.00004 0.00003 2.09136 A10 2.12741 0.00003 0.00015 0.00015 0.00030 2.12771 A11 2.14907 0.00001 0.00010 0.00007 0.00017 2.14924 A12 2.00670 -0.00004 -0.00025 -0.00022 -0.00047 2.00623 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-5.568791D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1052 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4494 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1052 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9756 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8918 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1327 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8245 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.665 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5105 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5105 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.665 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8245 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8918 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.1327 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9756 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -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) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503147 -0.504596 2 1 0 0.000000 -2.598453 -0.432359 3 1 0 0.000000 -1.106201 -1.527863 4 6 0 0.000000 -0.724718 0.580098 5 1 0 0.000000 -1.183230 1.585722 6 6 0 0.000000 0.724718 0.580098 7 1 0 0.000000 1.183230 1.585722 8 6 0 0.000000 1.503147 -0.504596 9 1 0 0.000000 2.598453 -0.432359 10 1 0 0.000000 1.106201 -1.527863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097686 0.000000 3 H 1.097562 1.851201 0.000000 4 C 1.335108 2.129777 2.142202 0.000000 5 H 2.114658 2.464854 3.114538 1.105221 0.000000 6 C 2.477891 3.473980 2.792089 1.449436 2.156745 7 H 3.403829 4.286465 3.864700 2.156745 2.366461 8 C 3.006293 4.102235 2.802814 2.477891 3.403829 9 H 4.102235 5.196906 3.863235 3.473980 4.286465 10 H 2.802814 3.863235 2.212401 2.792089 3.864700 6 7 8 9 10 6 C 0.000000 7 H 1.105221 0.000000 8 C 1.335108 2.114658 0.000000 9 H 2.129777 2.464854 1.097686 0.000000 10 H 2.142202 3.114538 1.097562 1.851201 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503147 -0.509830 2 1 0 0.000000 2.598453 -0.437593 3 1 0 0.000000 1.106201 -1.533097 4 6 0 0.000000 0.724718 0.574864 5 1 0 0.000000 1.183230 1.580488 6 6 0 0.000000 -0.724718 0.574864 7 1 0 0.000000 -1.183230 1.580488 8 6 0 0.000000 -1.503147 -0.509830 9 1 0 0.000000 -2.598453 -0.437593 10 1 0 0.000000 -1.106201 -1.533097 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7830320 5.8950040 4.5923941 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32734 -1.12531 -0.88836 -0.70104 -0.61969 Alpha occ. eigenvalues -- -0.55137 -0.51394 -0.44833 -0.44170 -0.43758 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01706 0.08501 0.14491 0.14523 0.15735 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18933 0.20811 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207965 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887323 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880355 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136357 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 0.880355 0.000000 0.000000 0.000000 8 C 0.000000 4.207965 0.000000 0.000000 9 H 0.000000 0.000000 0.887323 0.000000 10 H 0.000000 0.000000 0.000000 0.888000 Mulliken charges: 1 1 C -0.207965 2 H 0.112677 3 H 0.112000 4 C -0.136357 5 H 0.119645 6 C -0.136357 7 H 0.119645 8 C -0.207965 9 H 0.112677 10 H 0.112000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016712 4 C -0.016712 6 C -0.016712 8 C 0.016712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0413 Tot= 0.0413 N-N= 7.000793469479D+01 E-N=-1.117222132370D+02 KE=-1.339911762655D+01 Symmetry A1 KE=-6.891324131443D+00 Symmetry A2 KE=-6.295680479108D-01 Symmetry B1 KE=-7.796092149478D-01 Symmetry B2 KE=-5.098616232249D+00 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RAM1|ZDO|C4H6|SA4213|08-Dec-2015|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||cisbutadiene_se miAM1_Opt SA4213TS||0,1|C,0.,-1.5031465782,-0.5045960194|H,0.,-2.59845 2766,-0.4323590169|H,0.,-1.1062005449,-1.527862954|C,0.,-0.7247180808, 0.5800981052|H,0.,-1.1832303422,1.5857223851|C,0.,0.7247180808,0.58009 81052|H,0.,1.1832303422,1.5857223851|C,0.,1.5031465782,-0.5045960194|H ,0.,2.598452766,-0.4323590169|H,0.,1.1062005449,-1.527862954||Version= EM64W-G09RevD.01|State=1-A1|HF=0.0487972|RMSD=1.722e-009|RMSF=3.917e-0 05|Dipole=0.,0.,-0.0162658|PG=C02V [SGV(C4H6)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:08:09 2015.