Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2060. 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 20-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\CIS_BUTADIENE_OPT_FREQ2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=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 1.50314 -0.50979 0. H 1.10625 -1.53316 0. H 2.59848 -0.43788 0. C 0.72473 0.57487 0. H 1.18336 1.58052 0. C -0.72473 0.57487 0. H -1.18336 1.58052 0. C -1.50314 -0.50979 0. H -2.59848 -0.43788 0. H -1.10625 -1.53316 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.3351 estimate D2E/DX2 ! ! R4 R(4,5) 1.1053 estimate D2E/DX2 ! ! R5 R(4,6) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.1053 estimate D2E/DX2 ! ! R7 R(6,8) 1.3351 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9544 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.1366 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.909 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8193 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.6653 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5154 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.5154 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.6653 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8193 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.909 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.1366 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9544 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9998 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0003 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0002 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9998 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0001 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503144 -0.509788 0.000001 2 1 0 1.106245 -1.533155 0.000003 3 1 0 2.598476 -0.437876 -0.000001 4 6 0 0.724732 0.574873 -0.000001 5 1 0 1.183360 1.580524 -0.000003 6 6 0 -0.724732 0.574873 0.000001 7 1 0 -1.183360 1.580524 0.000003 8 6 0 -1.503144 -0.509788 -0.000001 9 1 0 -2.598476 -0.437876 0.000000 10 1 0 -1.106245 -1.533155 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335071 2.142273 2.129924 0.000000 5 H 2.114631 3.114634 2.465054 1.105293 0.000000 6 C 2.477886 2.792178 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102250 2.477886 3.403925 9 H 4.102250 3.863236 5.196952 3.474100 4.286750 10 H 2.802890 2.212490 3.863236 2.792178 3.864879 6 7 8 9 10 6 C 0.000000 7 H 1.105293 0.000000 8 C 1.335071 2.114631 0.000000 9 H 2.129924 2.465054 1.097690 0.000000 10 H 2.142273 3.114634 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 -1.503144 -0.509788 2 1 0 0.000000 -1.106245 -1.533155 3 1 0 0.000008 -2.598476 -0.437876 4 6 0 0.000003 -0.724732 0.574873 5 1 0 0.000006 -1.183360 1.580524 6 6 0 -0.000003 0.724732 0.574873 7 1 0 -0.000006 1.183360 1.580524 8 6 0 -0.000003 1.503144 -0.509788 9 1 0 -0.000008 2.598476 -0.437876 10 1 0 0.000000 1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827885 5.8949106 4.5923256 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073664368 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=3.09D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853490E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888025 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136325 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880349 0.000000 0.000000 0.000000 8 C 0.000000 4.207979 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken charges: 1 1 C -0.207979 2 H 0.111975 3 H 0.112678 4 C -0.136325 5 H 0.119651 6 C -0.136325 7 H 0.119651 8 C -0.207979 9 H 0.112678 10 H 0.111975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016674 6 C -0.016674 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736643681D+01 E-N=-1.117213037734D+02 KE=-1.339903702278D+01 Symmetry A KE=-7.520822477952D+00 Symmetry B KE=-5.878214544830D+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 -0.000046782 -0.000007134 -0.000000165 2 1 0.000007135 -0.000002089 0.000000046 3 1 0.000019811 -0.000001355 0.000000049 4 6 0.000030420 0.000025510 0.000000151 5 1 -0.000008083 -0.000014932 -0.000000034 6 6 -0.000030420 0.000025510 -0.000000151 7 1 0.000008083 -0.000014932 0.000000034 8 6 0.000046782 -0.000007134 0.000000165 9 1 -0.000019811 -0.000001355 -0.000000049 10 1 -0.000007135 -0.000002089 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046782 RMS 0.000017423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030095 RMS 0.000011466 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01434 0.02227 0.02227 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33103 0.33103 0.33939 0.33939 0.33945 Eigenvalues --- 0.33945 0.38315 0.58324 0.58324 RFO step: Lambda=-1.79676333D-08 EMin= 1.43444184D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016406 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 R2 2.07433 0.00002 0.00000 0.00006 0.00006 2.07439 R3 2.52292 0.00000 0.00000 -0.00001 -0.00001 2.52291 R4 2.08870 -0.00002 0.00000 -0.00005 -0.00005 2.08865 R5 2.73909 0.00000 0.00000 0.00001 0.00001 2.73910 R6 2.08870 -0.00002 0.00000 -0.00005 -0.00005 2.08865 R7 2.52292 0.00000 0.00000 -0.00001 -0.00001 2.52291 R8 2.07433 0.00002 0.00000 0.00006 0.00006 2.07439 R9 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 A1 2.00633 -0.00001 0.00000 -0.00004 -0.00004 2.00629 A2 2.14914 0.00001 0.00000 0.00005 0.00005 2.14919 A3 2.12771 0.00000 0.00000 -0.00001 -0.00001 2.12770 A4 2.09124 0.00002 0.00000 0.00008 0.00008 2.09132 A5 2.19327 -0.00003 0.00000 -0.00014 -0.00014 2.19314 A6 1.99867 0.00001 0.00000 0.00006 0.00006 1.99873 A7 1.99867 0.00001 0.00000 0.00006 0.00006 1.99873 A8 2.19327 -0.00003 0.00000 -0.00014 -0.00014 2.19314 A9 2.09124 0.00002 0.00000 0.00008 0.00008 2.09132 A10 2.12771 0.00000 0.00000 -0.00001 -0.00001 2.12770 A11 2.14914 0.00001 0.00000 0.00005 0.00005 2.14919 A12 2.00633 -0.00001 0.00000 -0.00004 -0.00004 2.00629 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.983817D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1366 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.909 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8193 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6653 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5154 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6653 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.909 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.1366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9998 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0003 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0002 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.9998 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503144 -0.509788 0.000001 2 1 0 1.106245 -1.533155 0.000003 3 1 0 2.598476 -0.437876 -0.000001 4 6 0 0.724732 0.574873 -0.000001 5 1 0 1.183360 1.580524 -0.000003 6 6 0 -0.724732 0.574873 0.000001 7 1 0 -1.183360 1.580524 0.000003 8 6 0 -1.503144 -0.509788 -0.000001 9 1 0 -2.598476 -0.437876 0.000001 10 1 0 -1.106245 -1.533155 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335071 2.142273 2.129924 0.000000 5 H 2.114631 3.114634 2.465054 1.105293 0.000000 6 C 2.477886 2.792178 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102250 2.477886 3.403925 9 H 4.102250 3.863236 5.196952 3.474100 4.286750 10 H 2.802890 2.212490 3.863236 2.792178 3.864879 6 7 8 9 10 6 C 0.000000 7 H 1.105293 0.000000 8 C 1.335071 2.114631 0.000000 9 H 2.129924 2.465054 1.097690 0.000000 10 H 2.142273 3.114634 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.503144 -0.509788 2 1 0 -0.000003 -1.106245 -1.533155 3 1 0 0.000001 -2.598476 -0.437876 4 6 0 0.000001 -0.724732 0.574873 5 1 0 0.000003 -1.183360 1.580524 6 6 0 -0.000001 0.724732 0.574873 7 1 0 -0.000003 1.183360 1.580524 8 6 0 0.000001 1.503144 -0.509788 9 1 0 -0.000001 2.598476 -0.437876 10 1 0 0.000003 1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827885 5.8949106 4.5923256 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RAM1|ZDO|C4H6|KL1111|20-Mar-2015|0 ||# opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,1.503144,-0.509788,0.000001|H,1.106245,-1.533 155,0.000003|H,2.598476,-0.437876,-0.000001|C,0.724732,0.574873,-0.000 001|H,1.18336,1.580524,-0.000003|C,-0.724732,0.574873,0.0000009333|H,- 1.18336,1.580524,0.0000029333|C,-1.503144,-0.509788,-0.0000010667|H,-2 .598476,-0.437876,0.0000009333|H,-1.106245,-1.533155,-0.0000030667||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=3.593e-009|RMSF=1.7 42e-005|Dipole=0.,-0.0162963,0.|PG=C02 [X(C4H6)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 20 14:23:43 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\CIS_BUTADIENE_OPT_FREQ2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.503144,-0.509788,0.000001 H,0,1.106245,-1.533155,0.000003 H,0,2.598476,-0.437876,-0.000001 C,0,0.724732,0.574873,-0.000001 H,0,1.18336,1.580524,-0.000003 C,0,-0.724732,0.574873,0.0000009333 H,0,-1.18336,1.580524,0.0000029333 C,0,-1.503144,-0.509788,-0.0000010667 H,0,-2.598476,-0.437876,0.0000009333 H,0,-1.106245,-1.533155,-0.0000030667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9544 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1366 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.909 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8193 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.6653 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5154 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5154 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.6653 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.909 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.1366 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9544 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9998 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0003 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 179.9998 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -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 1.503144 -0.509788 0.000001 2 1 0 1.106245 -1.533155 0.000003 3 1 0 2.598476 -0.437876 -0.000001 4 6 0 0.724732 0.574873 -0.000001 5 1 0 1.183360 1.580524 -0.000003 6 6 0 -0.724732 0.574873 0.000001 7 1 0 -1.183360 1.580524 0.000003 8 6 0 -1.503144 -0.509788 -0.000001 9 1 0 -2.598476 -0.437876 0.000001 10 1 0 -1.106245 -1.533155 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335071 2.142273 2.129924 0.000000 5 H 2.114631 3.114634 2.465054 1.105293 0.000000 6 C 2.477886 2.792178 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102250 2.477886 3.403925 9 H 4.102250 3.863236 5.196952 3.474100 4.286750 10 H 2.802890 2.212490 3.863236 2.792178 3.864879 6 7 8 9 10 6 C 0.000000 7 H 1.105293 0.000000 8 C 1.335071 2.114631 0.000000 9 H 2.129924 2.465054 1.097690 0.000000 10 H 2.142273 3.114634 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.503144 -0.509788 2 1 0 -0.000003 -1.106245 -1.533155 3 1 0 0.000001 -2.598476 -0.437876 4 6 0 0.000001 -0.724732 0.574873 5 1 0 0.000003 -1.183360 1.580524 6 6 0 -0.000001 0.724732 0.574873 7 1 0 -0.000003 1.183360 1.580524 8 6 0 0.000001 1.503144 -0.509788 9 1 0 -0.000001 2.598476 -0.437876 10 1 0 0.000003 1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827885 5.8949106 4.5923256 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073664368 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\CIS_BUTADIENE_OPT_FREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487971853489E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 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 (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888025 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136325 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880349 0.000000 0.000000 0.000000 8 C 0.000000 4.207979 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken charges: 1 1 C -0.207979 2 H 0.111975 3 H 0.112678 4 C -0.136325 5 H 0.119651 6 C -0.136325 7 H 0.119651 8 C -0.207979 9 H 0.112678 10 H 0.111975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016674 6 C -0.016674 8 C 0.016674 APT charges: 1 1 C -0.194296 2 H 0.082118 3 H 0.104455 4 C -0.085600 5 H 0.093322 6 C -0.085600 7 H 0.093322 8 C -0.194296 9 H 0.104455 10 H 0.082118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007724 4 C 0.007723 6 C 0.007723 8 C -0.007724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736643681D+01 E-N=-1.117213037770D+02 KE=-1.339903702216D+01 Symmetry A KE=-7.520822477849D+00 Symmetry B KE=-5.878214544316D+00 Exact polarizability: 6.766 0.000 55.393 0.000 0.000 43.663 Approx polarizability: 4.951 0.000 34.902 0.000 0.000 33.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.4371 -0.3840 -0.2587 -0.1081 -0.0005 0.8456 Low frequencies --- 2.4764 312.4385 485.2237 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3410759 0.2426783 0.2085348 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- -39.4367 312.4385 485.2237 Red. masses -- 1.4870 2.6015 1.1394 Frc consts -- 0.0014 0.1496 0.1581 IR Inten -- 0.0000 0.0339 7.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 -0.08 0.04 0.00 0.00 2 1 0.47 0.00 0.00 0.00 0.48 0.02 -0.38 0.00 0.00 3 1 -0.12 0.00 0.00 0.00 0.22 -0.36 0.55 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 0.00 0.10 -0.07 0.00 0.00 5 1 -0.49 0.00 0.00 0.00 -0.12 0.04 0.22 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 0.10 -0.07 0.00 0.00 7 1 0.49 0.00 0.00 0.00 0.12 0.04 0.22 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 -0.08 0.04 0.00 0.00 9 1 0.12 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 B A B Frequencies -- 587.7407 695.3780 942.6493 Red. masses -- 2.1427 1.3095 1.1497 Frc consts -- 0.4361 0.3731 0.6019 IR Inten -- 0.2945 0.0000 39.9590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 3 1 0.00 0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 4 6 0.00 -0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 5 1 0.00 -0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 6 6 0.00 -0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 1 0.00 -0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 8 6 0.00 0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.06 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 A A A Frequencies -- 958.8011 997.5607 1051.0636 Red. masses -- 1.3904 1.4270 1.3836 Frc consts -- 0.7531 0.8367 0.9006 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.02 -0.01 0.00 0.00 0.12 0.00 0.00 2 1 0.00 -0.36 -0.18 -0.23 0.00 0.00 -0.50 0.00 0.00 3 1 0.00 0.13 0.54 0.02 0.00 0.00 -0.48 0.00 0.00 4 6 0.00 0.06 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 5 1 0.00 -0.07 -0.06 -0.65 0.00 0.00 0.02 0.00 0.00 6 6 0.00 -0.06 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 7 1 0.00 0.07 -0.06 0.65 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 -0.12 -0.02 0.01 0.00 0.00 -0.12 0.00 0.00 9 1 0.00 -0.13 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 B B A Frequencies -- 1054.9179 1085.6080 1187.8813 Red. masses -- 1.3389 1.6557 1.4583 Frc consts -- 0.8779 1.1497 1.2124 IR Inten -- 91.9503 2.8763 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 -0.12 0.03 0.00 0.04 0.05 2 1 0.50 0.00 0.00 0.00 0.35 0.19 0.00 0.21 0.11 3 1 0.48 0.00 0.00 0.00 -0.13 -0.48 0.00 0.05 0.04 4 6 0.03 0.00 0.00 0.00 0.08 -0.09 0.00 0.10 -0.08 5 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 0.17 6 6 0.03 0.00 0.00 0.00 0.08 0.09 0.00 -0.10 -0.08 7 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 0.17 8 6 -0.12 0.00 0.00 0.00 -0.12 -0.03 0.00 -0.04 0.05 9 1 0.48 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 B A B Frequencies -- 1289.4010 1357.5868 1401.8053 Red. masses -- 1.1414 1.4155 1.0915 Frc consts -- 1.1181 1.5370 1.2637 IR Inten -- 0.0492 0.0004 0.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 2 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 3 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 4 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 5 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 6 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 7 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 8 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 9 1 0.00 0.00 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 A B A Frequencies -- 1451.3446 1836.4219 1867.0335 Red. masses -- 1.3882 7.6699 9.5411 Frc consts -- 1.7228 15.2400 19.5952 IR Inten -- 4.1907 0.9008 0.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 0.22 0.29 2 1 0.00 -0.42 -0.12 0.00 0.16 -0.16 0.00 -0.16 0.16 3 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 0.20 -0.01 4 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 -0.42 -0.29 5 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 0.01 -0.15 6 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 0.42 -0.29 7 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 -0.01 -0.15 8 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 -0.22 0.29 9 1 0.00 0.01 -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 B A B Frequencies -- 3141.0988 3149.2421 3178.3881 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2514 6.3141 6.5675 IR Inten -- 0.1740 15.7398 9.3055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 2 1 0.00 -0.06 0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 3 1 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.47 0.01 4 6 0.00 -0.02 0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 5 1 0.00 0.27 -0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 6 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 7 1 0.00 0.27 0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 8 6 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.05 0.04 9 1 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 10 1 0.00 -0.06 -0.17 0.00 -0.08 -0.22 0.00 -0.15 -0.44 22 23 24 A B A Frequencies -- 3180.2767 3214.3755 3215.9518 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5790 6.4169 6.4179 IR Inten -- 19.3341 41.4449 17.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.04 0.00 -0.03 -0.04 0.00 0.03 0.04 2 1 0.00 0.15 -0.43 0.00 -0.19 0.45 0.00 0.19 -0.45 3 1 0.00 0.44 -0.01 0.00 0.50 -0.04 0.00 -0.51 0.04 4 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.13 -0.29 0.00 -0.01 0.03 0.00 0.01 -0.02 6 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.13 -0.29 0.00 -0.01 -0.03 0.00 -0.01 -0.02 8 6 0.00 0.05 0.04 0.00 -0.03 0.04 0.00 -0.03 0.04 9 1 0.00 -0.44 -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 -0.45 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83826 306.15243 392.99069 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99742 0.28291 0.22040 Rotational constants (GHZ): 20.78279 5.89491 4.59233 1 imaginary frequencies ignored. Zero-point vibrational energy 225150.3 (Joules/Mol) 53.81221 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.53 698.13 845.63 1000.49 1356.26 (Kelvin) 1379.50 1435.27 1512.24 1517.79 1561.95 1709.09 1855.16 1953.26 2016.88 2088.16 2642.20 2686.24 4519.33 4531.05 4572.99 4575.70 4624.76 4627.03 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.060375 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.109172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 63.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.558 7.740 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169708D-27 -27.770298 -63.943475 Total V=0 0.472366D+12 11.674278 26.881020 Vib (Bot) 0.593961D-39 -39.226242 -90.321761 Vib (Bot) 1 0.604358D+00 -0.218706 -0.503589 Vib (Bot) 2 0.343132D+00 -0.464539 -1.069641 Vib (Bot) 3 0.257255D+00 -0.589636 -1.357687 Vib (V=0) 0.165323D+01 0.218335 0.502734 Vib (V=0) 1 0.128438D+01 0.108693 0.250274 Vib (V=0) 2 0.110642D+01 0.043918 0.101125 Vib (V=0) 3 0.106230D+01 0.026247 0.060435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182950D+05 4.262332 9.814382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046783 -0.000007134 -0.000000165 2 1 0.000007135 -0.000002089 0.000000046 3 1 0.000019811 -0.000001355 0.000000049 4 6 0.000030419 0.000025510 0.000000152 5 1 -0.000008083 -0.000014932 -0.000000034 6 6 -0.000030419 0.000025510 -0.000000152 7 1 0.000008083 -0.000014932 0.000000034 8 6 0.000046783 -0.000007134 0.000000165 9 1 -0.000019811 -0.000001355 -0.000000049 10 1 -0.000007135 -0.000002089 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046783 RMS 0.000017423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030094 RMS 0.000011466 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00021 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04974 0.09810 0.10007 0.11305 Eigenvalues --- 0.11709 0.12311 0.12547 0.15947 0.20751 Eigenvalues --- 0.35395 0.35415 0.35898 0.36022 0.37613 Eigenvalues --- 0.37629 0.52726 0.81883 0.84177 Eigenvalue 1 is -2.14D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D1 1 0.51759 0.49949 0.49949 0.48139 0.02212 D12 D3 D11 D9 D4 1 0.02212 0.01175 0.01175 -0.00723 -0.00723 Angle between quadratic step and forces= 22.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016325 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 0.00000 0.00000 -0.00001 -0.00001 2.07423 R2 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R3 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R4 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00005 0.00005 2.73914 R6 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R7 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R8 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R9 2.07423 0.00000 0.00000 -0.00001 -0.00001 2.07423 A1 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 A2 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A3 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A4 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A5 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A6 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A7 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A8 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A9 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A11 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A12 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 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 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.101787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1366 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.909 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8193 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6653 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5154 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6653 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.909 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.1366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9998 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0003 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0002 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.9998 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RAM1|ZDO|C4H6|KL1111|20-Mar-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,1.503144,-0.509788,0.000001|H,1.106245,-1.533155 ,0.000003|H,2.598476,-0.437876,-0.000001|C,0.724732,0.574873,-0.000001 |H,1.18336,1.580524,-0.000003|C,-0.724732,0.574873,0.0000009333|H,-1.1 8336,1.580524,0.0000029333|C,-1.503144,-0.509788,-0.0000010667|H,-2.59 8476,-0.437876,0.0000009333|H,-1.106245,-1.533155,-0.0000030667||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=4.477e-010|RMSF=1.742e -005|ZeroPoint=0.0857552|Thermal=0.0897756|Dipole=0.,-0.0162963,0.|Dip oleDeriv=-0.1741939,0.0104179,-0.0000003,0.0137067,-0.1145819,-0.00000 04,-0.0000008,-0.0000002,-0.2941122,-0.0030504,0.016311,0.,-0.0592752, 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 20 14:23:48 2015.