Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. 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 12-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\pt fbutam1.chk Default route: MaxDisk=10GB -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.80874 -0.58211 C 0. 1.55604 0.51315 H 0. 1.23747 -1.59323 H 0. 1.12731 1.52427 H 0. 2.65389 0.48271 C 0. -0.80874 -0.58211 C 0. -1.55604 0.51315 H 0. -1.23747 -1.59323 H 0. -2.65389 0.48271 H 0. -1.12731 1.52427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.6175 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.3063 estimate D2E/DX2 ! ! A3 A(3,1,6) 112.9778 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 124.3063 estimate D2E/DX2 ! ! A8 A(1,6,8) 112.9778 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.7159 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.718 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.7159 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 180.0 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(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 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 0.808737 -0.582107 2 6 0 0.000000 1.556045 0.513148 3 1 0 0.000000 1.237471 -1.593233 4 1 0 0.000000 1.127310 1.524274 5 1 0 0.000000 2.653886 0.482707 6 6 0 0.000000 -0.808737 -0.582107 7 6 0 0.000000 -1.556045 0.513148 8 1 0 0.000000 -1.237471 -1.593233 9 1 0 0.000000 -2.653886 0.482707 10 1 0 0.000000 -1.127310 1.524274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130336 1.098267 3.119453 0.000000 5 H 2.130353 1.098263 2.513117 1.848052 0.000000 6 C 1.617473 2.606103 2.282398 2.860965 3.622649 7 C 2.606103 3.112090 3.498653 2.867537 4.210041 8 H 2.282398 3.498653 2.474942 3.912933 4.410463 9 H 3.622649 4.210041 4.410463 3.922028 5.307772 10 H 2.860965 2.867537 3.912933 2.254620 3.922028 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098267 2.130336 0.000000 9 H 2.130353 1.098263 2.513117 0.000000 10 H 2.130336 1.098267 3.119453 1.848052 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 0.808737 0.582107 2 6 0 0.000000 1.556045 -0.513148 3 1 0 0.000000 1.237471 1.593233 4 1 0 0.000000 1.127310 -1.524274 5 1 0 0.000000 2.653886 -0.482707 6 6 0 0.000000 -0.808737 0.582107 7 6 0 0.000000 -1.556045 -0.513148 8 1 0 0.000000 -1.237471 1.593233 9 1 0 0.000000 -2.653886 -0.482707 10 1 0 0.000000 -1.127310 -1.524274 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4532813 5.3963182 4.2697920 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 69.0948249359 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) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.38D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.669128888978E-01 A.U. after 11 cycles NFock= 10 Conv=0.16D-08 -V/T= 1.0050 ********************************************************************** 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) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.28740 -1.13804 -0.85953 -0.71127 -0.60689 Alpha occ. eigenvalues -- -0.54357 -0.52224 -0.45773 -0.42533 -0.42194 Alpha occ. eigenvalues -- -0.35585 Alpha virt. eigenvalues -- 0.02884 0.07790 0.12143 0.14812 0.15590 Alpha virt. eigenvalues -- 0.17081 0.18450 0.19413 0.20519 0.20800 Alpha virt. eigenvalues -- 0.22059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134977 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875481 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887406 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884667 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134977 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.217468 0.000000 0.000000 0.000000 8 H 0.000000 0.875481 0.000000 0.000000 9 H 0.000000 0.000000 0.884667 0.000000 10 H 0.000000 0.000000 0.000000 0.887406 Mulliken charges: 1 1 C -0.134977 2 C -0.217468 3 H 0.124519 4 H 0.112594 5 H 0.115333 6 C -0.134977 7 C -0.217468 8 H 0.124519 9 H 0.115333 10 H 0.112594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010459 2 C 0.010459 6 C -0.010459 7 C 0.010459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0298 Tot= 0.0298 N-N= 6.909482493593D+01 E-N=-1.100779999714D+02 KE=-1.331822457534D+01 Symmetry A1 KE=-6.750111560793D+00 Symmetry A2 KE=-6.453122829982D-01 Symmetry B1 KE=-7.556602066464D-01 Symmetry B2 KE=-5.167140524898D+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 -0.089583955 -0.001932458 2 6 0.000000000 -0.005704571 0.002076798 3 1 0.000000000 -0.003756758 0.000578612 4 1 0.000000000 0.000013424 0.000329442 5 1 0.000000000 -0.000333991 -0.001052393 6 6 0.000000000 0.089583955 -0.001932458 7 6 0.000000000 0.005704571 0.002076798 8 1 0.000000000 0.003756758 0.000578612 9 1 0.000000000 0.000333991 -0.001052393 10 1 0.000000000 -0.000013424 0.000329442 ------------------------------------------------------------------- Cartesian Forces: Max 0.089583955 RMS 0.023211564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099365851 RMS 0.017444139 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 --- 0.00230 0.01777 0.01777 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22626 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-3.80373995D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.07321645 RMS(Int)= 0.01688451 Iteration 2 RMS(Cart)= 0.02675905 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.00228 0.00000 -0.00280 -0.00280 2.50282 R2 2.07542 -0.00200 0.00000 -0.00419 -0.00419 2.07123 R3 3.05658 -0.09937 0.00000 -0.29699 -0.29699 2.75959 R4 2.07542 0.00030 0.00000 0.00062 0.00062 2.07605 R5 2.07542 -0.00030 0.00000 -0.00064 -0.00064 2.07478 R6 2.50562 -0.00228 0.00000 -0.00280 -0.00280 2.50282 R7 2.07542 -0.00200 0.00000 -0.00419 -0.00419 2.07123 R8 2.07542 -0.00030 0.00000 -0.00064 -0.00064 2.07478 R9 2.07542 0.00030 0.00000 0.00062 0.00062 2.07605 A1 2.14180 0.00620 0.00000 0.02209 0.02209 2.16389 A2 2.16955 -0.00569 0.00000 -0.01741 -0.01741 2.15214 A3 1.97183 -0.00051 0.00000 -0.00467 -0.00467 1.96716 A4 2.14180 0.00093 0.00000 0.00371 0.00371 2.14550 A5 2.14183 -0.00157 0.00000 -0.00625 -0.00625 2.13559 A6 1.99956 0.00064 0.00000 0.00254 0.00254 2.00209 A7 2.16955 -0.00569 0.00000 -0.01741 -0.01741 2.15214 A8 1.97183 -0.00051 0.00000 -0.00467 -0.00467 1.96716 A9 2.14180 0.00620 0.00000 0.02209 0.02209 2.16389 A10 2.14183 -0.00157 0.00000 -0.00625 -0.00625 2.13559 A11 2.14180 0.00093 0.00000 0.00371 0.00371 2.14550 A12 1.99956 0.00064 0.00000 0.00254 0.00254 2.00209 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.099366 0.000450 NO RMS Force 0.017444 0.000300 NO Maximum Displacement 0.212653 0.001800 NO RMS Displacement 0.099525 0.001200 NO Predicted change in Energy=-1.989121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.730156 -0.590402 2 6 0 0.000000 1.457466 0.516462 3 1 0 0.000000 1.153304 -1.601476 4 1 0 0.000000 1.014779 1.521919 5 1 0 0.000000 2.555241 0.498288 6 6 0 0.000000 -0.730156 -0.590402 7 6 0 0.000000 -1.457466 0.516462 8 1 0 0.000000 -1.153304 -1.601476 9 1 0 0.000000 -2.555241 0.498288 10 1 0 0.000000 -1.014779 1.521919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324435 0.000000 3 H 1.096048 2.139667 0.000000 4 H 2.131411 1.098597 3.126465 0.000000 5 H 2.125131 1.097925 2.524765 1.849552 0.000000 6 C 1.460313 2.451702 2.137683 2.739836 3.461081 7 C 2.451702 2.914932 3.361812 2.668884 4.012748 8 H 2.137683 3.361812 2.306607 3.802127 4.261726 9 H 3.461081 4.012748 4.261726 3.713874 5.110482 10 H 2.739836 2.668884 3.802127 2.029558 3.713874 6 7 8 9 10 6 C 0.000000 7 C 1.324435 0.000000 8 H 1.096048 2.139667 0.000000 9 H 2.125131 1.097925 2.524765 0.000000 10 H 2.131411 1.098597 3.126465 1.849552 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 0.730156 0.588742 2 6 0 0.000000 1.457466 -0.518123 3 1 0 0.000000 1.153304 1.599815 4 1 0 0.000000 1.014779 -1.523580 5 1 0 0.000000 2.555241 -0.499949 6 6 0 0.000000 -0.730156 0.588742 7 6 0 0.000000 -1.457466 -0.518123 8 1 0 0.000000 -1.153304 1.599815 9 1 0 0.000000 -2.555241 -0.499949 10 1 0 0.000000 -1.014779 -1.523580 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1425327 6.1862846 4.7327397 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 70.3381829849 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfbutam1.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) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=2.04D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.504152471001E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0038 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 -0.017674986 -0.006752450 2 6 0.000000000 0.013649267 0.008797979 3 1 0.000000000 0.007017902 -0.002362767 4 1 0.000000000 0.001436682 0.000306255 5 1 0.000000000 0.000325430 0.000010982 6 6 0.000000000 0.017674986 -0.006752450 7 6 0.000000000 -0.013649267 0.008797979 8 1 0.000000000 -0.007017902 -0.002362767 9 1 0.000000000 -0.000325430 0.000010982 10 1 0.000000000 -0.001436682 0.000306255 ------------------------------------------------------------------- Cartesian Forces: Max 0.017674986 RMS 0.006727085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016080937 RMS 0.005808148 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= -1.65D-02 DEPred=-1.99D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.29D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01800 0.01800 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15754 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.20580 0.22000 Eigenvalues --- 0.32694 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37794 0.60481 0.65005 RFO step: Lambda=-3.06360273D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04943. Iteration 1 RMS(Cart)= 0.06729553 RMS(Int)= 0.00125378 Iteration 2 RMS(Cart)= 0.00152354 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.31D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50282 0.01608 0.00014 0.02462 0.02476 2.52758 R2 2.07123 0.00489 0.00021 0.01277 0.01298 2.08421 R3 2.75959 0.00475 0.01468 -0.04277 -0.02809 2.73150 R4 2.07605 -0.00030 -0.00003 -0.00071 -0.00074 2.07531 R5 2.07478 0.00033 0.00003 0.00078 0.00081 2.07559 R6 2.50282 0.01608 0.00014 0.02462 0.02476 2.52758 R7 2.07123 0.00489 0.00021 0.01277 0.01298 2.08421 R8 2.07478 0.00033 0.00003 0.00078 0.00081 2.07559 R9 2.07605 -0.00030 -0.00003 -0.00071 -0.00074 2.07531 A1 2.16389 -0.01139 -0.00109 -0.05261 -0.05371 2.11018 A2 2.15214 0.01127 0.00086 0.04428 0.04514 2.19728 A3 1.96716 0.00013 0.00023 0.00833 0.00856 1.97572 A4 2.14550 0.00198 -0.00018 0.01238 0.01220 2.15770 A5 2.13559 -0.00097 0.00031 -0.00710 -0.00679 2.12880 A6 2.00209 -0.00101 -0.00013 -0.00528 -0.00541 1.99669 A7 2.15214 0.01127 0.00086 0.04428 0.04514 2.19728 A8 1.96716 0.00013 0.00023 0.00833 0.00856 1.97572 A9 2.16389 -0.01139 -0.00109 -0.05261 -0.05371 2.11018 A10 2.13559 -0.00097 0.00031 -0.00710 -0.00679 2.12880 A11 2.14550 0.00198 -0.00018 0.01238 0.01220 2.15770 A12 2.00209 -0.00101 -0.00013 -0.00528 -0.00541 1.99669 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016081 0.000450 NO RMS Force 0.005808 0.000300 NO Maximum Displacement 0.203990 0.001800 NO RMS Displacement 0.067684 0.001200 NO Predicted change in Energy=-1.553894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.722723 -0.569141 2 6 0 0.000000 1.506926 0.514385 3 1 0 0.000000 1.157217 -1.582866 4 1 0 0.000000 1.122726 1.543194 5 1 0 0.000000 2.602705 0.439219 6 6 0 0.000000 -0.722723 -0.569141 7 6 0 0.000000 -1.506926 0.514385 8 1 0 0.000000 -1.157217 -1.582866 9 1 0 0.000000 -2.602705 0.439219 10 1 0 0.000000 -1.122726 1.543194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337537 0.000000 3 H 1.102915 2.126208 0.000000 4 H 2.149875 1.098206 3.126250 0.000000 5 H 2.133336 1.098354 2.485611 1.846375 0.000000 6 C 1.445447 2.478985 2.135840 2.804932 3.474948 7 C 2.478985 3.013852 3.390593 2.823741 4.110318 8 H 2.135840 3.390593 2.314433 3.869159 4.269173 9 H 3.474948 4.110318 4.269173 3.885563 5.205410 10 H 2.804932 2.823741 3.869159 2.245452 3.885563 6 7 8 9 10 6 C 0.000000 7 C 1.337537 0.000000 8 H 1.102915 2.126208 0.000000 9 H 2.133336 1.098354 2.485611 0.000000 10 H 2.149875 1.098206 3.126250 1.846375 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 0.722723 0.573875 2 6 0 0.000000 1.506926 -0.509651 3 1 0 0.000000 1.157217 1.587600 4 1 0 0.000000 1.122726 -1.538460 5 1 0 0.000000 2.602705 -0.434484 6 6 0 0.000000 -0.722723 0.573875 7 6 0 0.000000 -1.506926 -0.509651 8 1 0 0.000000 -1.157217 1.587600 9 1 0 0.000000 -2.602705 -0.434484 10 1 0 0.000000 -1.122726 -1.538460 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7473700 5.8812946 4.5823325 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 69.9816383848 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfbutam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=4.86D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.490089824030E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 0.003904978 0.005055967 2 6 0.000000000 -0.000660825 -0.003056286 3 1 0.000000000 0.003435001 -0.000421100 4 1 0.000000000 -0.000942217 -0.001001135 5 1 0.000000000 -0.000369415 -0.000577445 6 6 0.000000000 -0.003904978 0.005055967 7 6 0.000000000 0.000660825 -0.003056286 8 1 0.000000000 -0.003435001 -0.000421100 9 1 0.000000000 0.000369415 -0.000577445 10 1 0.000000000 0.000942217 -0.001001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055967 RMS 0.002080477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005367521 RMS 0.002006689 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= -1.41D-03 DEPred=-1.55D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.3933D-01 Trust test= 9.05D-01 RLast= 1.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01747 0.01747 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12148 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16295 0.22000 0.24669 Eigenvalues --- 0.32457 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33920 0.38012 0.60481 0.74611 RFO step: Lambda=-3.95900413D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05251. Iteration 1 RMS(Cart)= 0.01268602 RMS(Int)= 0.00010381 Iteration 2 RMS(Cart)= 0.00010084 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.28D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52758 -0.00491 -0.00130 -0.00445 -0.00575 2.52182 R2 2.08421 0.00174 -0.00068 0.00596 0.00528 2.08949 R3 2.73150 0.00537 0.00148 0.00890 0.01038 2.74188 R4 2.07531 -0.00061 0.00004 -0.00167 -0.00163 2.07368 R5 2.07559 -0.00033 -0.00004 -0.00079 -0.00084 2.07475 R6 2.52758 -0.00491 -0.00130 -0.00445 -0.00575 2.52182 R7 2.08421 0.00174 -0.00068 0.00596 0.00528 2.08949 R8 2.07559 -0.00033 -0.00004 -0.00079 -0.00084 2.07475 R9 2.07531 -0.00061 0.00004 -0.00167 -0.00163 2.07368 A1 2.11018 -0.00258 0.00282 -0.02043 -0.01761 2.09257 A2 2.19728 -0.00107 -0.00237 0.00019 -0.00218 2.19510 A3 1.97572 0.00365 -0.00045 0.02025 0.01980 1.99552 A4 2.15770 -0.00129 -0.00064 -0.00574 -0.00638 2.15132 A5 2.12880 0.00002 0.00036 -0.00084 -0.00049 2.12831 A6 1.99669 0.00127 0.00028 0.00658 0.00686 2.00355 A7 2.19728 -0.00107 -0.00237 0.00019 -0.00218 2.19510 A8 1.97572 0.00365 -0.00045 0.02025 0.01980 1.99552 A9 2.11018 -0.00258 0.00282 -0.02043 -0.01761 2.09257 A10 2.12880 0.00002 0.00036 -0.00084 -0.00049 2.12831 A11 2.15770 -0.00129 -0.00064 -0.00574 -0.00638 2.15132 A12 1.99669 0.00127 0.00028 0.00658 0.00686 2.00355 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005368 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.045124 0.001800 NO RMS Displacement 0.012695 0.001200 NO Predicted change in Energy=-2.050905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.725469 -0.569487 2 6 0 0.000000 1.505525 0.513279 3 1 0 0.000000 1.181095 -1.576958 4 1 0 0.000000 1.112842 1.537954 5 1 0 0.000000 2.600988 0.440002 6 6 0 0.000000 -0.725469 -0.569487 7 6 0 0.000000 -1.505525 0.513279 8 1 0 0.000000 -1.181095 -1.576958 9 1 0 0.000000 -2.600988 0.440002 10 1 0 0.000000 -1.112842 1.537954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334492 0.000000 3 H 1.105709 2.115265 0.000000 4 H 2.142747 1.097342 3.115660 0.000000 5 H 2.129939 1.097912 2.466622 1.849345 0.000000 6 C 1.450938 2.479862 2.156382 2.796551 3.476261 7 C 2.479862 3.011049 3.403971 2.811726 4.107166 8 H 2.156382 3.403971 2.362191 3.868440 4.286290 9 H 3.476261 4.107166 4.286290 3.872729 5.201976 10 H 2.796551 2.811726 3.868440 2.225684 3.872729 6 7 8 9 10 6 C 0.000000 7 C 1.334492 0.000000 8 H 1.105709 2.115265 0.000000 9 H 2.129939 1.097912 2.466622 0.000000 10 H 2.142747 1.097342 3.115660 1.849345 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 0.725469 0.573737 2 6 0 0.000000 1.505525 -0.509029 3 1 0 0.000000 1.181095 1.581208 4 1 0 0.000000 1.112842 -1.533704 5 1 0 0.000000 2.600988 -0.435752 6 6 0 0.000000 -0.725469 0.573737 7 6 0 0.000000 -1.505525 -0.509029 8 1 0 0.000000 -1.181095 1.581208 9 1 0 0.000000 -2.600988 -0.435752 10 1 0 0.000000 -1.112842 -1.533704 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8219434 5.8782769 4.5841251 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 69.9892369928 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfbutam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=5.15D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488036801572E-01 A.U. after 9 cycles NFock= 8 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 0.000000000 -0.001514421 -0.000663181 2 6 0.000000000 0.000441243 0.000371194 3 1 0.000000000 0.000062468 0.000326967 4 1 0.000000000 -0.000330785 0.000113396 5 1 0.000000000 -0.000055254 -0.000148376 6 6 0.000000000 0.001514421 -0.000663181 7 6 0.000000000 -0.000441243 0.000371194 8 1 0.000000000 -0.000062468 0.000326967 9 1 0.000000000 0.000055254 -0.000148376 10 1 0.000000000 0.000330785 0.000113396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514421 RMS 0.000470738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396749 RMS 0.000337901 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= -2.05D-04 DEPred=-2.05D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 8.4853D-01 1.2820D-01 Trust test= 1.00D+00 RLast= 4.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01720 0.01720 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.10692 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16188 0.22000 0.23833 Eigenvalues --- 0.32638 0.33864 0.33875 0.33875 0.33875 Eigenvalues --- 0.33946 0.45658 0.60481 0.75166 RFO step: Lambda=-1.35593754D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.01112. Iteration 1 RMS(Cart)= 0.00348553 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.68D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52182 0.00031 -0.00006 0.00095 0.00088 2.52271 R2 2.08949 -0.00027 0.00006 -0.00032 -0.00026 2.08923 R3 2.74188 -0.00140 0.00012 -0.00431 -0.00419 2.73768 R4 2.07368 0.00022 -0.00002 0.00060 0.00059 2.07426 R5 2.07475 -0.00005 -0.00001 -0.00014 -0.00015 2.07460 R6 2.52182 0.00031 -0.00006 0.00095 0.00088 2.52271 R7 2.08949 -0.00027 0.00006 -0.00032 -0.00026 2.08923 R8 2.07475 -0.00005 -0.00001 -0.00014 -0.00015 2.07460 R9 2.07368 0.00022 -0.00002 0.00060 0.00059 2.07426 A1 2.09257 0.00007 -0.00020 -0.00204 -0.00223 2.09033 A2 2.19510 -0.00055 -0.00002 -0.00140 -0.00143 2.19367 A3 1.99552 0.00048 0.00022 0.00344 0.00366 1.99918 A4 2.15132 -0.00027 -0.00007 -0.00164 -0.00171 2.14961 A5 2.12831 -0.00002 -0.00001 -0.00028 -0.00028 2.12803 A6 2.00355 0.00029 0.00008 0.00192 0.00199 2.00555 A7 2.19510 -0.00055 -0.00002 -0.00140 -0.00143 2.19367 A8 1.99552 0.00048 0.00022 0.00344 0.00366 1.99918 A9 2.09257 0.00007 -0.00020 -0.00204 -0.00223 2.09033 A10 2.12831 -0.00002 -0.00001 -0.00028 -0.00028 2.12803 A11 2.15132 -0.00027 -0.00007 -0.00164 -0.00171 2.14961 A12 2.00355 0.00029 0.00008 0.00192 0.00199 2.00555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.010792 0.001800 NO RMS Displacement 0.003486 0.001200 NO Predicted change in Energy=-6.800454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724360 -0.570804 2 6 0 0.000000 1.503142 0.513453 3 1 0 0.000000 1.183612 -1.576476 4 1 0 0.000000 1.107131 1.537179 5 1 0 0.000000 2.598610 0.441437 6 6 0 0.000000 -0.724360 -0.570804 7 6 0 0.000000 -1.503142 0.513453 8 1 0 0.000000 -1.183612 -1.576476 9 1 0 0.000000 -2.598610 0.441437 10 1 0 0.000000 -1.107131 1.537179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334958 0.000000 3 H 1.105572 2.114215 0.000000 4 H 2.142453 1.097652 3.114594 0.000000 5 H 2.130128 1.097833 2.464588 1.850719 0.000000 6 C 1.448720 2.477373 2.156788 2.792482 3.473725 7 C 2.477373 3.006283 3.403888 2.803844 4.102384 8 H 2.156788 3.403888 2.367224 3.865534 4.286861 9 H 3.473725 4.102384 4.286861 3.864346 5.197221 10 H 2.792482 2.803844 3.865534 2.214262 3.864346 6 7 8 9 10 6 C 0.000000 7 C 1.334958 0.000000 8 H 1.105572 2.114215 0.000000 9 H 2.130128 1.097833 2.464588 0.000000 10 H 2.142453 1.097652 3.114594 1.850719 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 0.724360 0.574673 2 6 0 0.000000 1.503142 -0.509584 3 1 0 0.000000 1.183612 1.580345 4 1 0 0.000000 1.107131 -1.533310 5 1 0 0.000000 2.598610 -0.437568 6 6 0 0.000000 -0.724360 0.574673 7 6 0 0.000000 -1.503142 -0.509584 8 1 0 0.000000 -1.183612 1.580345 9 1 0 0.000000 -2.598610 -0.437568 10 1 0 0.000000 -1.107131 -1.533310 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7923944 5.8953594 4.5930669 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 70.0095220073 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfbutam1.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=4.33D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487979703929E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-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 0.000662461 -0.000306865 2 6 0.000000000 0.000184472 0.000252669 3 1 0.000000000 -0.000114558 0.000113678 4 1 0.000000000 -0.000045303 -0.000017966 5 1 0.000000000 -0.000067128 -0.000041517 6 6 0.000000000 -0.000662461 -0.000306865 7 6 0.000000000 -0.000184472 0.000252669 8 1 0.000000000 0.000114558 0.000113678 9 1 0.000000000 0.000067128 -0.000041517 10 1 0.000000000 0.000045303 -0.000017966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662461 RMS 0.000210641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619943 RMS 0.000129521 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= -5.71D-06 DEPred=-6.80D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-03 DXNew= 8.4853D-01 2.5941D-02 Trust test= 8.40D-01 RLast= 8.65D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.01716 0.01716 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11969 0.15765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.21576 0.22000 Eigenvalues --- 0.33398 0.33778 0.33875 0.33875 0.33875 Eigenvalues --- 0.34079 0.51479 0.60481 0.78003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.83225275D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85998 0.14002 Iteration 1 RMS(Cart)= 0.00067946 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52271 0.00020 -0.00012 0.00037 0.00025 2.52295 R2 2.08923 -0.00015 0.00004 -0.00058 -0.00054 2.08869 R3 2.73768 0.00062 0.00059 0.00094 0.00153 2.73921 R4 2.07426 0.00000 -0.00008 0.00014 0.00006 2.07432 R5 2.07460 -0.00006 0.00002 -0.00019 -0.00017 2.07444 R6 2.52271 0.00020 -0.00012 0.00037 0.00025 2.52295 R7 2.08923 -0.00015 0.00004 -0.00058 -0.00054 2.08869 R8 2.07460 -0.00006 0.00002 -0.00019 -0.00017 2.07444 R9 2.07426 0.00000 -0.00008 0.00014 0.00006 2.07432 A1 2.09033 0.00009 0.00031 0.00052 0.00083 2.09117 A2 2.19367 -0.00006 0.00020 -0.00079 -0.00059 2.19308 A3 1.99918 -0.00003 -0.00051 0.00027 -0.00024 1.99894 A4 2.14961 -0.00004 0.00024 -0.00054 -0.00030 2.14931 A5 2.12803 -0.00003 0.00004 -0.00018 -0.00015 2.12788 A6 2.00555 0.00007 -0.00028 0.00072 0.00045 2.00599 A7 2.19367 -0.00006 0.00020 -0.00079 -0.00059 2.19308 A8 1.99918 -0.00003 -0.00051 0.00027 -0.00024 1.99894 A9 2.09033 0.00009 0.00031 0.00052 0.00083 2.09117 A10 2.12803 -0.00003 0.00004 -0.00018 -0.00015 2.12788 A11 2.14961 -0.00004 0.00024 -0.00054 -0.00030 2.14931 A12 2.00555 0.00007 -0.00028 0.00072 0.00045 2.00599 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-7.714696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724764 -0.571208 2 6 0 0.000000 1.502980 0.513616 3 1 0 0.000000 1.183655 -1.576731 4 1 0 0.000000 1.106044 1.537019 5 1 0 0.000000 2.598392 0.442095 6 6 0 0.000000 -0.724764 -0.571208 7 6 0 0.000000 -1.502980 0.513616 8 1 0 0.000000 -1.183655 -1.576731 9 1 0 0.000000 -2.598392 0.442095 10 1 0 0.000000 -1.106044 1.537019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335089 0.000000 3 H 1.105286 2.114597 0.000000 4 H 2.142427 1.097684 3.114717 0.000000 5 H 2.130085 1.097744 2.465185 1.850935 0.000000 6 C 1.449528 2.477839 2.157114 2.792218 3.474211 7 C 2.477839 3.005959 3.404050 2.802563 4.101995 8 H 2.157114 3.404050 2.367310 3.864992 4.287136 9 H 3.474211 4.101995 4.287136 3.862862 5.196783 10 H 2.792218 2.802563 3.864992 2.212089 3.862862 6 7 8 9 10 6 C 0.000000 7 C 1.335089 0.000000 8 H 1.105286 2.114597 0.000000 9 H 2.130085 1.097744 2.465185 0.000000 10 H 2.142427 1.097684 3.114717 1.850935 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 0.724764 0.574997 2 6 0 0.000000 1.502980 -0.509827 3 1 0 0.000000 1.183655 1.580520 4 1 0 0.000000 1.106044 -1.533230 5 1 0 0.000000 2.598392 -0.438306 6 6 0 0.000000 -0.724764 0.574997 7 6 0 0.000000 -1.502980 -0.509827 8 1 0 0.000000 -1.183655 1.580520 9 1 0 0.000000 -2.598392 -0.438306 10 1 0 0.000000 -1.106044 -1.533230 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7780501 5.8956756 4.5925584 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 70.0070297368 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfbutam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.66D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972024621E-01 A.U. after 8 cycles NFock= 7 Conv=0.20D-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 0.000004423 0.000013322 2 6 0.000000000 -0.000014840 0.000031558 3 1 0.000000000 -0.000030609 0.000011323 4 1 0.000000000 -0.000002597 -0.000035258 5 1 0.000000000 -0.000017530 -0.000020945 6 6 0.000000000 -0.000004423 0.000013322 7 6 0.000000000 0.000014840 0.000031558 8 1 0.000000000 0.000030609 0.000011323 9 1 0.000000000 0.000017530 -0.000020945 10 1 0.000000000 0.000002597 -0.000035258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035258 RMS 0.000017271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061153 RMS 0.000021435 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= -7.68D-07 DEPred=-7.71D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 2.43D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.01717 0.01717 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12079 0.13994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.22000 0.23012 Eigenvalues --- 0.32534 0.33770 0.33875 0.33875 0.33875 Eigenvalues --- 0.34403 0.52811 0.60481 0.82012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.52617433D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99292 0.00501 0.00207 Iteration 1 RMS(Cart)= 0.00011970 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52295 -0.00004 0.00000 -0.00004 -0.00005 2.52291 R2 2.08869 -0.00002 0.00000 -0.00008 -0.00008 2.08861 R3 2.73921 -0.00006 0.00000 -0.00006 -0.00006 2.73915 R4 2.07432 -0.00003 0.00000 -0.00009 -0.00009 2.07423 R5 2.07444 -0.00002 0.00000 -0.00005 -0.00005 2.07439 R6 2.52295 -0.00004 0.00000 -0.00004 -0.00005 2.52291 R7 2.08869 -0.00002 0.00000 -0.00008 -0.00008 2.08861 R8 2.07444 -0.00002 0.00000 -0.00005 -0.00005 2.07439 R9 2.07432 -0.00003 0.00000 -0.00009 -0.00009 2.07423 A1 2.09117 0.00002 0.00000 0.00015 0.00015 2.09132 A2 2.19308 0.00000 0.00001 0.00001 0.00002 2.19310 A3 1.99894 -0.00003 -0.00001 -0.00016 -0.00017 1.99877 A4 2.14931 -0.00001 0.00001 -0.00004 -0.00004 2.14927 A5 2.12788 -0.00002 0.00000 -0.00013 -0.00013 2.12776 A6 2.00599 0.00003 -0.00001 0.00017 0.00016 2.00615 A7 2.19308 0.00000 0.00001 0.00001 0.00002 2.19310 A8 1.99894 -0.00003 -0.00001 -0.00016 -0.00017 1.99877 A9 2.09117 0.00002 0.00000 0.00015 0.00015 2.09132 A10 2.12788 -0.00002 0.00000 -0.00013 -0.00013 2.12776 A11 2.14931 -0.00001 0.00001 -0.00004 -0.00004 2.14927 A12 2.00599 0.00003 -0.00001 0.00017 0.00016 2.00615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-2.404265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8151 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6544 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5306 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.1464 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.9187 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9348 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.6544 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5306 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8151 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9187 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1464 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9348 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 180.0 -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(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 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 0.724764 -0.571208 2 6 0 0.000000 1.502980 0.513616 3 1 0 0.000000 1.183655 -1.576731 4 1 0 0.000000 1.106044 1.537019 5 1 0 0.000000 2.598392 0.442095 6 6 0 0.000000 -0.724764 -0.571208 7 6 0 0.000000 -1.502980 0.513616 8 1 0 0.000000 -1.183655 -1.576731 9 1 0 0.000000 -2.598392 0.442095 10 1 0 0.000000 -1.106044 1.537019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335089 0.000000 3 H 1.105286 2.114597 0.000000 4 H 2.142427 1.097684 3.114717 0.000000 5 H 2.130085 1.097744 2.465185 1.850935 0.000000 6 C 1.449528 2.477839 2.157114 2.792218 3.474211 7 C 2.477839 3.005959 3.404050 2.802563 4.101995 8 H 2.157114 3.404050 2.367310 3.864992 4.287136 9 H 3.474211 4.101995 4.287136 3.862862 5.196783 10 H 2.792218 2.802563 3.864992 2.212089 3.862862 6 7 8 9 10 6 C 0.000000 7 C 1.335089 0.000000 8 H 1.105286 2.114597 0.000000 9 H 2.130085 1.097744 2.465185 0.000000 10 H 2.142427 1.097684 3.114717 1.850935 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 0.724764 0.574997 2 6 0 0.000000 1.502980 -0.509827 3 1 0 0.000000 1.183655 1.580520 4 1 0 0.000000 1.106044 -1.533230 5 1 0 0.000000 2.598392 -0.438306 6 6 0 0.000000 -0.724764 0.574997 7 6 0 0.000000 -1.502980 -0.509827 8 1 0 0.000000 -1.183655 1.580520 9 1 0 0.000000 -2.598392 -0.438306 10 1 0 0.000000 -1.106044 -1.533230 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7780501 5.8956756 4.5925584 ********************************************************************** 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 -- -1.32730 -1.12528 -0.88831 -0.70106 -0.61965 Alpha occ. eigenvalues -- -0.55138 -0.51391 -0.44831 -0.44169 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14488 0.14520 0.15732 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18931 0.20812 0.21074 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208009 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880327 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888034 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887333 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136297 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.208009 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887333 0.000000 10 H 0.000000 0.000000 0.000000 0.888034 Mulliken charges: 1 1 C -0.136297 2 C -0.208009 3 H 0.119673 4 H 0.111966 5 H 0.112667 6 C -0.136297 7 C -0.208009 8 H 0.119673 9 H 0.112667 10 H 0.111966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016624 2 C 0.016624 6 C -0.016624 7 C 0.016624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0416 Tot= 0.0416 N-N= 7.000702973682D+01 E-N=-1.117210290157D+02 KE=-1.339890987135D+01 Symmetry A1 KE=-6.891180713964D+00 Symmetry A2 KE=-6.295751932333D-01 Symmetry B1 KE=-7.796023299436D-01 Symmetry B2 KE=-5.098551634211D+00 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RAM1|ZDO|C4H6|PTF11|12-Feb-2014|0| |# opt freq am1 geom=connectivity||Title Card Required||0,1|C,0.,0.724 7638172,-0.5712078758|C,0.,1.5029796207,0.5136161426|H,0.,1.183654961, -1.5767311577|H,0.,1.1060443711,1.5370190047|H,0.,2.5983915207,0.44209 47363|C,0.,-0.7247638172,-0.5712078758|C,0.,-1.5029796207,0.5136161426 |H,0.,-1.183654961,-1.5767311577|H,0.,-2.5983915207,0.4420947363|H,0., -1.1060443711,1.5370190047||Version=EM64W-G09RevD.01|State=1-A1|HF=0.0 487972|RMSD=1.984e-009|RMSF=1.727e-005|Dipole=0.,0.,0.0163561|PG=C02V [SGV(C4H6)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 20:52:46 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfbutam1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.7247638172,-0.5712078758 C,0,0.,1.5029796207,0.5136161426 H,0,0.,1.183654961,-1.5767311577 H,0,0.,1.1060443711,1.5370190047 H,0,0.,2.5983915207,0.4420947363 C,0,0.,-0.7247638172,-0.5712078758 C,0,0.,-1.5029796207,0.5136161426 H,0,0.,-1.183654961,-1.5767311577 H,0,0.,-2.5983915207,0.4420947363 H,0,0.,-1.1060443711,1.5370190047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1053 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0977 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.6544 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.5306 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.1464 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.9187 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 114.9348 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 125.6544 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.5306 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8151 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.9187 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.1464 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.9348 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 180.0 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(1,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724764 -0.571208 2 6 0 0.000000 1.502980 0.513616 3 1 0 0.000000 1.183655 -1.576731 4 1 0 0.000000 1.106044 1.537019 5 1 0 0.000000 2.598392 0.442095 6 6 0 0.000000 -0.724764 -0.571208 7 6 0 0.000000 -1.502980 0.513616 8 1 0 0.000000 -1.183655 -1.576731 9 1 0 0.000000 -2.598392 0.442095 10 1 0 0.000000 -1.106044 1.537019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335089 0.000000 3 H 1.105286 2.114597 0.000000 4 H 2.142427 1.097684 3.114717 0.000000 5 H 2.130085 1.097744 2.465185 1.850935 0.000000 6 C 1.449528 2.477839 2.157114 2.792218 3.474211 7 C 2.477839 3.005959 3.404050 2.802563 4.101995 8 H 2.157114 3.404050 2.367310 3.864992 4.287136 9 H 3.474211 4.101995 4.287136 3.862862 5.196783 10 H 2.792218 2.802563 3.864992 2.212089 3.862862 6 7 8 9 10 6 C 0.000000 7 C 1.335089 0.000000 8 H 1.105286 2.114597 0.000000 9 H 2.130085 1.097744 2.465185 0.000000 10 H 2.142427 1.097684 3.114717 1.850935 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 0.724764 0.574997 2 6 0 0.000000 1.502980 -0.509827 3 1 0 0.000000 1.183655 1.580520 4 1 0 0.000000 1.106044 -1.533230 5 1 0 0.000000 2.598392 -0.438306 6 6 0 0.000000 -0.724764 0.574997 7 6 0 0.000000 -1.502980 -0.509827 8 1 0 0.000000 -1.183655 1.580520 9 1 0 0.000000 -2.598392 -0.438306 10 1 0 0.000000 -1.106044 -1.533230 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7780501 5.8956756 4.5925584 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 70.0070297368 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfbutam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487972024623E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=872014. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.38D-02 Max=2.45D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32730 -1.12528 -0.88831 -0.70106 -0.61965 Alpha occ. eigenvalues -- -0.55138 -0.51391 -0.44831 -0.44169 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14488 0.14520 0.15732 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18931 0.20812 0.21074 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208009 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880327 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888034 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887333 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136297 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.208009 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887333 0.000000 10 H 0.000000 0.000000 0.000000 0.888034 Mulliken charges: 1 1 C -0.136297 2 C -0.208009 3 H 0.119673 4 H 0.111966 5 H 0.112667 6 C -0.136297 7 C -0.208009 8 H 0.119673 9 H 0.112667 10 H 0.111966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016624 2 C 0.016624 6 C -0.016624 7 C 0.016624 APT charges: 1 1 C -0.085594 2 C -0.194295 3 H 0.093344 4 H 0.082109 5 H 0.104436 6 C -0.085594 7 C -0.194295 8 H 0.093344 9 H 0.104436 10 H 0.082109 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007749 2 C -0.007750 6 C 0.007749 7 C -0.007750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0416 Tot= 0.0416 N-N= 7.000702973682D+01 E-N=-1.117210290151D+02 KE=-1.339890987125D+01 Symmetry A1 KE=-6.891180713859D+00 Symmetry A2 KE=-6.295751932051D-01 Symmetry B1 KE=-7.796023299038D-01 Symmetry B2 KE=-5.098551634280D+00 Exact polarizability: 6.766 0.000 55.387 0.000 0.000 43.668 Approx polarizability: 4.951 0.000 34.897 0.000 0.000 33.704 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 --- -37.2602 -0.0325 -0.0288 -0.0005 5.9181 6.7453 Low frequencies --- 9.3796 312.6721 485.4793 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3388608 0.2426668 0.2086006 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 B1 Frequencies -- -37.2488 312.6721 485.4793 Red. masses -- 1.4871 2.6023 1.1394 Frc consts -- 0.0012 0.1499 0.1582 IR Inten -- 0.0000 0.0339 7.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 2 6 -0.08 0.00 0.00 0.00 0.24 0.08 0.04 0.00 0.00 3 1 0.49 0.00 0.00 0.00 -0.12 -0.04 0.22 0.00 0.00 4 1 -0.47 0.00 0.00 0.00 0.48 -0.02 -0.38 0.00 0.00 5 1 0.12 0.00 0.00 0.00 0.22 0.36 0.55 0.00 0.00 6 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 7 6 0.08 0.00 0.00 0.00 -0.24 0.08 0.04 0.00 0.00 8 1 -0.49 0.00 0.00 0.00 0.12 -0.04 0.22 0.00 0.00 9 1 -0.12 0.00 0.00 0.00 -0.22 0.36 0.55 0.00 0.00 10 1 0.47 0.00 0.00 0.00 -0.48 -0.02 -0.38 0.00 0.00 4 5 6 B2 A2 B1 Frequencies -- 587.8837 695.5291 942.6882 Red. masses -- 2.1430 1.3095 1.1496 Frc consts -- 0.4364 0.3732 0.6019 IR Inten -- 0.2950 0.0000 39.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 2 6 0.00 -0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 3 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 4 1 0.00 -0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 5 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 6 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 9 1 0.00 -0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 10 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 7 8 9 A1 A2 A2 Frequencies -- 958.8956 997.5747 1051.2563 Red. masses -- 1.3903 1.4273 1.3832 Frc consts -- 0.7532 0.8368 0.9007 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.12 0.02 0.01 0.00 0.00 0.12 0.00 0.00 3 1 0.00 -0.07 0.06 0.65 0.00 0.00 0.02 0.00 0.00 4 1 0.00 -0.36 0.18 0.23 0.00 0.00 -0.50 0.00 0.00 5 1 0.00 0.13 -0.54 -0.02 0.00 0.00 -0.48 0.00 0.00 6 6 0.00 -0.06 0.00 0.14 0.00 0.00 0.05 0.00 0.00 7 6 0.00 -0.12 0.02 -0.01 0.00 0.00 -0.12 0.00 0.00 8 1 0.00 0.07 0.06 -0.65 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 -0.13 -0.54 0.02 0.00 0.00 0.48 0.00 0.00 10 1 0.00 0.36 0.18 -0.23 0.00 0.00 0.50 0.00 0.00 10 11 12 B1 B2 A1 Frequencies -- 1055.1184 1085.6412 1187.7803 Red. masses -- 1.3389 1.6554 1.4579 Frc consts -- 0.8782 1.1495 1.2119 IR Inten -- 91.9516 2.8773 0.0549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.08 0.09 0.00 0.10 0.08 2 6 0.12 0.00 0.00 0.00 -0.12 -0.03 0.00 0.04 -0.05 3 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 -0.17 4 1 -0.50 0.00 0.00 0.00 0.35 -0.19 0.00 0.21 -0.11 5 1 -0.48 0.00 0.00 0.00 -0.13 0.48 0.00 0.05 -0.04 6 6 -0.03 0.00 0.00 0.00 0.08 -0.09 0.00 -0.10 0.08 7 6 0.12 0.00 0.00 0.00 -0.12 0.03 0.00 -0.04 -0.05 8 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 -0.17 9 1 -0.48 0.00 0.00 0.00 -0.13 -0.48 0.00 -0.05 -0.04 10 1 -0.50 0.00 0.00 0.00 0.35 0.19 0.00 -0.21 -0.11 13 14 15 B2 A1 B2 Frequencies -- 1289.3742 1357.5678 1401.9375 Red. masses -- 1.1415 1.4168 1.0915 Frc consts -- 1.1181 1.5385 1.2639 IR Inten -- 0.0490 0.0003 0.9398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 2 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 3 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 4 1 0.00 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 5 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 6 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 7 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 8 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 9 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 10 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 16 17 18 A1 B2 A1 Frequencies -- 1451.4472 1836.3484 1866.8420 Red. masses -- 1.3871 7.6687 9.5392 Frc consts -- 1.7217 15.2364 19.5873 IR Inten -- 4.1934 0.9003 0.4515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.02 0.00 0.24 -0.33 0.00 -0.42 0.29 2 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 3 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 4 1 0.00 0.42 -0.12 0.00 0.16 0.16 0.00 -0.16 -0.16 5 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 6 6 0.00 0.10 -0.02 0.00 0.24 0.33 0.00 0.42 0.29 7 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 8 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 9 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 10 1 0.00 -0.42 -0.12 0.00 0.16 -0.16 0.00 0.16 -0.16 19 20 21 B2 A1 B2 Frequencies -- 3141.1002 3149.1865 3178.0182 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2517 6.3142 6.5657 IR Inten -- 0.1814 15.5606 9.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 -0.01 -0.02 2 6 0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 3 1 0.00 0.27 0.61 0.00 0.26 0.57 0.00 0.09 0.21 4 1 0.00 -0.06 -0.18 0.00 -0.08 -0.23 0.00 0.15 0.44 5 1 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 0.47 0.01 6 6 0.00 -0.02 0.05 0.00 0.02 -0.05 0.00 -0.01 0.02 7 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 8 1 0.00 0.27 -0.61 0.00 -0.26 0.57 0.00 0.09 -0.21 9 1 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 0.47 -0.01 10 1 0.00 -0.06 0.18 0.00 0.08 -0.23 0.00 0.15 -0.44 22 23 24 A1 B2 A1 Frequencies -- 3179.9488 3214.0812 3215.6561 Red. masses -- 1.1039 1.0541 1.0533 Frc consts -- 6.5771 6.4158 6.4168 IR Inten -- 19.4950 41.3875 17.8211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 0.04 0.00 -0.03 0.04 0.00 0.03 -0.04 3 1 0.00 -0.13 -0.29 0.00 -0.01 -0.03 0.00 0.01 0.02 4 1 0.00 -0.15 -0.43 0.00 -0.19 -0.46 0.00 0.19 0.45 5 1 0.00 -0.44 -0.01 0.00 0.50 0.04 0.00 -0.51 -0.04 6 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.05 0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.04 8 1 0.00 0.13 -0.29 0.00 -0.01 0.03 0.00 -0.01 0.02 9 1 0.00 0.44 -0.01 0.00 0.50 -0.04 0.00 0.51 -0.04 10 1 0.00 0.15 -0.43 0.00 -0.19 0.46 0.00 -0.19 0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.85806 306.11270 392.97077 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99719 0.28295 0.22041 Rotational constants (GHZ): 20.77805 5.89568 4.59256 1 imaginary frequencies ignored. Zero-point vibrational energy 225149.3 (Joules/Mol) 53.81198 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.86 698.50 845.83 1000.71 1356.32 (Kelvin) 1379.64 1435.29 1512.52 1518.08 1561.99 1708.95 1855.12 1953.23 2017.07 2088.31 2642.09 2685.97 4519.34 4530.97 4572.45 4575.23 4624.34 4626.61 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089775 Thermal correction to Enthalpy= 0.090719 Thermal correction to Gibbs Free Energy= 0.060375 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138572 Sum of electronic and thermal Enthalpies= 0.139516 Sum of electronic and thermal Free Energies= 0.109172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.334 13.700 63.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.557 7.738 3.497 Vibration 1 0.701 1.650 1.348 Vibration 2 0.842 1.282 0.695 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169686D-27 -27.770353 -63.943601 Total V=0 0.472122D+12 11.674054 26.880504 Vib (Bot) 0.593872D-39 -39.226307 -90.321910 Vib (Bot) 1 0.603823D+00 -0.219090 -0.504473 Vib (Bot) 2 0.342875D+00 -0.464864 -1.070389 Vib (Bot) 3 0.257155D+00 -0.589805 -1.358075 Vib (V=0) 0.165234D+01 0.218100 0.502194 Vib (V=0) 1 0.128397D+01 0.108554 0.249954 Vib (V=0) 2 0.110627D+01 0.043861 0.100994 Vib (V=0) 3 0.106225D+01 0.026228 0.060392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182954D+05 4.262342 9.814406 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000004424 0.000013323 2 6 0.000000000 -0.000014840 0.000031558 3 1 0.000000000 -0.000030609 0.000011323 4 1 0.000000000 -0.000002597 -0.000035258 5 1 0.000000000 -0.000017531 -0.000020945 6 6 0.000000000 -0.000004424 0.000013323 7 6 0.000000000 0.000014840 0.000031558 8 1 0.000000000 0.000030609 0.000011323 9 1 0.000000000 0.000017531 -0.000020945 10 1 0.000000000 0.000002597 -0.000035258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035258 RMS 0.000017271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061153 RMS 0.000021435 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00022 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04940 0.04972 0.09811 0.10008 0.11303 Eigenvalues --- 0.11706 0.12309 0.12545 0.15949 0.20766 Eigenvalues --- 0.35387 0.35407 0.35898 0.36024 0.37606 Eigenvalues --- 0.37621 0.52714 0.81875 0.84172 Eigenvalue 1 is -2.16D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 0.51762 0.49949 0.49949 0.48135 0.02218 D12 D2 D11 D9 D4 1 0.02218 0.01181 0.01181 -0.00721 -0.00721 Angle between quadratic step and forces= 42.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014958 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52295 -0.00004 0.00000 -0.00004 -0.00004 2.52292 R2 2.08869 -0.00002 0.00000 -0.00005 -0.00005 2.08863 R3 2.73921 -0.00006 0.00000 -0.00007 -0.00007 2.73914 R4 2.07432 -0.00003 0.00000 -0.00010 -0.00010 2.07423 R5 2.07444 -0.00002 0.00000 -0.00004 -0.00004 2.07440 R6 2.52295 -0.00004 0.00000 -0.00004 -0.00004 2.52292 R7 2.08869 -0.00002 0.00000 -0.00005 -0.00005 2.08863 R8 2.07444 -0.00002 0.00000 -0.00004 -0.00004 2.07440 R9 2.07432 -0.00003 0.00000 -0.00010 -0.00010 2.07423 A1 2.09117 0.00002 0.00000 0.00016 0.00016 2.09133 A2 2.19308 0.00000 0.00000 0.00004 0.00004 2.19312 A3 1.99894 -0.00003 0.00000 -0.00020 -0.00020 1.99874 A4 2.14931 -0.00001 0.00000 -0.00007 -0.00007 2.14924 A5 2.12788 -0.00002 0.00000 -0.00019 -0.00019 2.12770 A6 2.00599 0.00003 0.00000 0.00025 0.00025 2.00625 A7 2.19308 0.00000 0.00000 0.00004 0.00004 2.19312 A8 1.99894 -0.00003 0.00000 -0.00020 -0.00020 1.99874 A9 2.09117 0.00002 0.00000 0.00016 0.00016 2.09133 A10 2.12788 -0.00002 0.00000 -0.00019 -0.00019 2.12770 A11 2.14931 -0.00001 0.00000 -0.00007 -0.00007 2.14924 A12 2.00599 0.00003 0.00000 0.00025 0.00025 2.00625 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.813141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8151 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6544 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5306 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.1464 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.9187 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9348 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.6544 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5306 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8151 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9187 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1464 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9348 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 180.0 -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(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RAM1|ZDO|C4H6|PTF11|12-Feb-2014|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,0.,0.7247638172,-0.5712078758|C,0.,1.5029796207,0 .5136161426|H,0.,1.183654961,-1.5767311577|H,0.,1.1060443711,1.5370190 047|H,0.,2.5983915207,0.4420947363|C,0.,-0.7247638172,-0.5712078758|C, 0.,-1.5029796207,0.5136161426|H,0.,-1.183654961,-1.5767311577|H,0.,-2. 5983915207,0.4420947363|H,0.,-1.1060443711,1.5370190047||Version=EM64W -G09RevD.01|State=1-A1|HF=0.0487972|RMSD=1.842e-010|RMSF=1.727e-005|Ze roPoint=0.0857548|Thermal=0.0897746|Dipole=0.,0.,0.0163561|DipoleDeriv =-0.1414729,0.,0.,0.,0.0084326,-0.0623298,0.,-0.1154191,-0.1237421,-0. 2941093,0.,0.,0.,-0.1741785,-0.0104699,0.,-0.013775,-0.1145984,0.14152 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4,0.01891940,0.,-0.07663997,-0.09670634,0.,-0.00128470,0.00168090,0.,- 0.01659897,-0.02591023,0.,0.08897845,0.,0.00028574,-0.00014823,0.,0.00 006694,0.00019812,0.,-0.00012304,-0.00002234,0.,0.00050816,0.00021963, 0.,0.00010640,-0.00004774,0.,-0.00229773,-0.03934193,0.,-0.09320577,-0 .27872880,0.,0.00158226,-0.00138791,0.,-0.00898204,-0.00568595,0.,0.10 205913,0.32494512||0.,-0.00000442,-0.00001332,0.,0.00001484,-0.0000315 6,0.,0.00003061,-0.00001132,0.,0.00000260,0.00003526,0.,0.00001753,0.0 0002095,0.,0.00000442,-0.00001332,0.,-0.00001484,-0.00003156,0.,-0.000 03061,-0.00001132,0.,-0.00001753,0.00002095,0.,-0.00000260,0.00003526| ||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 20:52:50 2014.