Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1496. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.93805 0.67133 1.15819 H -1.29529 -0.18409 1.15349 H -2.20297 1.13409 2.08586 C -2.41776 1.17066 -0.00676 H -2.15285 0.7079 -0.93444 C -3.34286 2.40182 0. H -3.7185 2.79154 -0.92299 C -3.68281 2.99333 1.17094 H -4.32557 3.84875 1.17564 H -3.30717 2.60361 2.09393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938054 0.671328 1.158189 2 1 0 -1.295294 -0.184089 1.153490 3 1 0 -2.202967 1.134085 2.085862 4 6 0 -2.417764 1.170659 -0.006763 5 1 0 -2.152850 0.707901 -0.934436 6 6 0 -3.342857 2.401820 0.000000 7 1 0 -3.718497 2.791543 -0.922990 8 6 0 -3.682808 2.993334 1.170944 9 1 0 -4.325567 3.848751 1.175643 10 1 0 -3.307168 2.603611 2.093934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 3.463611 4.363264 3.754622 2.271265 2.606327 8 C 2.904487 3.974487 2.546333 2.511867 3.463611 9 H 3.974487 5.044487 3.564175 3.494278 4.363264 10 H 2.546333 3.564175 1.838159 2.693941 3.754622 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 2.427032 1.070000 0.000000 10 H 2.103938 3.050630 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.452243 -0.546441 2 1 0 0.000000 2.522243 -0.546441 3 1 0 0.000000 0.919080 -1.474146 4 6 0 0.000000 0.770000 0.624504 5 1 0 0.000000 1.303164 1.552209 6 6 0 0.000000 -0.770000 0.624504 7 1 0 0.000000 -1.303164 1.552209 8 6 0 0.000000 -1.452243 -0.546441 9 1 0 0.000000 -2.522243 -0.546441 10 1 0 0.000000 -0.919080 -1.474146 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1802165 6.1040144 4.6304085 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 70.7480788178 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) (A1) (B2) (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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.556674921010E-01 A.U. after 12 cycles NFock= 11 Conv=0.12D-08 -V/T= 1.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.02988 -0.93504 -0.79724 -0.67861 -0.62895 Alpha occ. eigenvalues -- -0.54371 -0.52160 -0.46228 -0.44613 -0.42802 Alpha occ. eigenvalues -- -0.35273 Alpha virt. eigenvalues -- 0.01106 0.06530 0.14703 0.18979 0.20940 Alpha virt. eigenvalues -- 0.21628 0.21825 0.22630 0.23485 0.23685 Alpha virt. eigenvalues -- 0.24984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332221 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850030 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108925 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862889 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108925 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 0.862889 0.000000 0.000000 0.000000 8 C 0.000000 4.332221 0.000000 0.000000 9 H 0.000000 0.000000 0.850030 0.000000 10 H 0.000000 0.000000 0.000000 0.845935 Mulliken charges: 1 1 C -0.332221 2 H 0.149970 3 H 0.154065 4 C -0.108925 5 H 0.137111 6 C -0.108925 7 H 0.137111 8 C -0.332221 9 H 0.149970 10 H 0.154065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028186 4 C 0.028186 6 C 0.028186 8 C -0.028186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1343 Tot= 0.1343 N-N= 7.074807881781D+01 E-N=-1.146425610870D+02 KE=-1.309387370859D+01 Symmetry A1 KE=-6.602132819381D+00 Symmetry A2 KE=-6.698504664866D-01 Symmetry B1 KE=-7.912168226380D-01 Symmetry B2 KE=-5.030673600084D+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 -0.011005697 0.010774800 -0.032448207 2 1 0.002752959 -0.002921327 0.006216980 3 1 0.003155647 -0.003114133 0.009096397 4 6 -0.018400683 0.027664622 0.026815668 5 1 -0.003050152 0.002927361 -0.009486757 6 6 0.021592004 -0.025559667 0.026523297 7 1 0.001912778 -0.003677558 -0.009523039 8 6 0.007114957 -0.013341083 -0.032580680 9 1 -0.002006942 0.003413391 0.006251778 10 1 -0.002064871 0.003833595 0.009134562 ------------------------------------------------------------------- Cartesian Forces: Max 0.032580680 RMS 0.015006976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044194258 RMS 0.010884451 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.38261352D-02 EMin= 2.36824292D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08226618 RMS(Int)= 0.00299229 Iteration 2 RMS(Cart)= 0.00332775 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00396 0.00000 0.01026 0.01026 2.03227 R2 2.02201 0.00576 0.00000 0.01491 0.01491 2.03692 R3 2.56096 -0.01828 0.00000 -0.03305 -0.03305 2.52791 R4 2.02201 0.00620 0.00000 0.01607 0.01607 2.03807 R5 2.91018 -0.04419 0.00000 -0.14780 -0.14780 2.76238 R6 2.02201 0.00620 0.00000 0.01607 0.01607 2.03807 R7 2.56096 -0.01828 0.00000 -0.03305 -0.03305 2.52791 R8 2.02201 0.00396 0.00000 0.01026 0.01026 2.03227 R9 2.02201 0.00576 0.00000 0.01491 0.01491 2.03692 A1 2.09241 -0.00982 0.00000 -0.05650 -0.05650 2.03591 A2 2.09836 0.00282 0.00000 0.01621 0.01621 2.11456 A3 2.09241 0.00700 0.00000 0.04029 0.04029 2.13271 A4 2.09241 0.00182 0.00000 0.02022 0.02022 2.11263 A5 2.09836 0.01320 0.00000 0.05646 0.05646 2.15481 A6 2.09241 -0.01502 0.00000 -0.07668 -0.07668 2.01574 A7 2.09241 -0.01502 0.00000 -0.07668 -0.07668 2.01574 A8 2.09836 0.01320 0.00000 0.05646 0.05646 2.15481 A9 2.09241 0.00182 0.00000 0.02022 0.02022 2.11263 A10 2.09836 0.00282 0.00000 0.01621 0.01621 2.11456 A11 2.09241 0.00700 0.00000 0.04029 0.04029 2.13271 A12 2.09241 -0.00982 0.00000 -0.05650 -0.05650 2.03591 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.044194 0.000450 NO RMS Force 0.010884 0.000300 NO Maximum Displacement 0.163715 0.001800 NO RMS Displacement 0.082898 0.001200 NO Predicted change in Energy=-7.288508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929196 0.657753 1.143117 2 1 0 -1.286281 -0.203012 1.095232 3 1 0 -2.137487 1.051611 2.124616 4 6 0 -2.438873 1.203493 0.033221 5 1 0 -2.218124 0.794073 -0.939821 6 6 0 -3.316983 2.372127 0.039641 7 1 0 -3.653924 2.704909 -0.929325 8 6 0 -3.693460 3.005725 1.156015 9 1 0 -4.341541 3.863082 1.117567 10 1 0 -3.367955 2.689180 2.133612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075430 0.000000 3 H 1.077892 1.832557 0.000000 4 C 1.337712 2.105847 2.118451 0.000000 5 H 2.107296 2.450296 3.076298 1.078502 0.000000 6 C 2.466311 3.445194 2.735342 1.461788 2.158030 7 H 3.385343 4.261521 3.789397 2.158030 2.390173 8 C 2.936965 4.011757 2.679142 2.466311 3.385343 9 H 4.011757 5.086082 3.711653 3.445194 4.261521 10 H 2.679142 3.711653 2.048356 2.735342 3.789397 6 7 8 9 10 6 C 0.000000 7 H 1.078502 0.000000 8 C 1.337712 2.107296 0.000000 9 H 2.105847 2.450296 1.075430 0.000000 10 H 2.118451 3.076298 1.077892 1.832557 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.468483 -0.523110 2 1 0 0.000000 2.543041 -0.479832 3 1 0 0.000000 1.024178 -1.505171 4 6 0 0.000000 0.730894 0.592881 5 1 0 0.000000 1.195086 1.566376 6 6 0 0.000000 -0.730894 0.592881 7 1 0 0.000000 -1.195086 1.566376 8 6 0 0.000000 -1.468483 -0.523110 9 1 0 0.000000 -2.543041 -0.479832 10 1 0 0.000000 -1.024178 -1.505171 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2419197 6.1180964 4.6981009 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 71.0669915757 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.80D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.480380963288E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.000668259 0.000151205 -0.006196072 2 1 0.001873683 -0.002011477 0.004036413 3 1 0.002030854 -0.002341843 0.003017133 4 6 0.001160647 -0.000830858 0.005987841 5 1 0.001396301 -0.002676945 -0.006887666 6 6 -0.000443429 0.001303926 0.005999568 7 1 -0.002218911 0.002134362 -0.006861237 8 6 -0.000073435 -0.000640417 -0.006200421 9 1 -0.001389251 0.002331002 0.004060267 10 1 -0.001668200 0.002581045 0.003044175 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887666 RMS 0.003424121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009643966 RMS 0.003802878 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= -7.63D-03 DEPred=-7.29D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9913D-01 Trust test= 1.05D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01523 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16356 0.19953 0.22000 Eigenvalues --- 0.33759 0.37003 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39374 0.53930 0.58125 RFO step: Lambda=-2.02850341D-03 EMin= 2.36824292D-03 Quartic linear search produced a step of 0.05230. Iteration 1 RMS(Cart)= 0.06297687 RMS(Int)= 0.00106400 Iteration 2 RMS(Cart)= 0.00124049 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.72D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 0.00255 0.00054 0.00803 0.00856 2.04083 R2 2.03692 0.00150 0.00078 0.00547 0.00625 2.04317 R3 2.52791 0.00366 -0.00173 0.00422 0.00249 2.53040 R4 2.03807 0.00752 0.00084 0.02246 0.02330 2.06137 R5 2.76238 0.00964 -0.00773 0.02309 0.01536 2.77774 R6 2.03807 0.00752 0.00084 0.02246 0.02330 2.06137 R7 2.52791 0.00366 -0.00173 0.00422 0.00249 2.53040 R8 2.03227 0.00255 0.00054 0.00803 0.00856 2.04083 R9 2.03692 0.00150 0.00078 0.00547 0.00625 2.04317 A1 2.03591 -0.00558 -0.00295 -0.04037 -0.04333 1.99259 A2 2.11456 0.00289 0.00085 0.01993 0.02078 2.13534 A3 2.13271 0.00269 0.00211 0.02044 0.02255 2.15526 A4 2.11263 -0.00308 0.00106 -0.01275 -0.01169 2.10094 A5 2.15481 0.00667 0.00295 0.03604 0.03899 2.19380 A6 2.01574 -0.00359 -0.00401 -0.02329 -0.02730 1.98844 A7 2.01574 -0.00359 -0.00401 -0.02329 -0.02730 1.98844 A8 2.15481 0.00667 0.00295 0.03604 0.03899 2.19380 A9 2.11263 -0.00308 0.00106 -0.01275 -0.01169 2.10094 A10 2.11456 0.00289 0.00085 0.01993 0.02078 2.13534 A11 2.13271 0.00269 0.00211 0.02044 0.02255 2.15526 A12 2.03591 -0.00558 -0.00295 -0.04037 -0.04333 1.99259 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009644 0.000450 NO RMS Force 0.003803 0.000300 NO Maximum Displacement 0.164410 0.001800 NO RMS Displacement 0.063389 0.001200 NO Predicted change in Energy=-1.071319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901002 0.619227 1.134486 2 1 0 -1.257132 -0.245162 1.066811 3 1 0 -2.071509 0.966193 2.144206 4 6 0 -2.435233 1.201035 0.053238 5 1 0 -2.228954 0.808071 -0.943225 6 6 0 -3.318226 2.376167 0.059693 7 1 0 -3.643512 2.690636 -0.932883 8 6 0 -3.722663 3.043586 1.147803 9 1 0 -4.374064 3.903007 1.089597 10 1 0 -3.431532 2.776181 2.154149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079962 0.000000 3 H 1.081200 1.814214 0.000000 4 C 1.339030 2.122908 2.135321 0.000000 5 H 2.111894 2.468598 3.095484 1.090830 0.000000 6 C 2.500108 3.483355 2.808474 1.469916 2.156683 7 H 3.406038 4.279310 3.861784 2.156683 2.354811 8 C 3.032514 4.111114 2.834552 2.500108 3.406038 9 H 4.111114 5.188746 3.877994 3.483355 4.279310 10 H 2.834552 3.877994 2.264028 2.808474 3.861784 6 7 8 9 10 6 C 0.000000 7 H 1.090830 0.000000 8 C 1.339030 2.111894 0.000000 9 H 2.122908 2.468598 1.079962 0.000000 10 H 2.135321 3.095484 1.081200 1.814214 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.516257 -0.510786 2 1 0 0.000000 2.594373 -0.447684 3 1 0 0.000000 1.132014 -1.521405 4 6 0 0.000000 0.734958 0.576676 5 1 0 0.000000 1.177405 1.573747 6 6 0 0.000000 -0.734958 0.576676 7 1 0 0.000000 -1.177405 1.573747 8 6 0 0.000000 -1.516257 -0.510786 9 1 0 0.000000 -2.594373 -0.447684 10 1 0 0.000000 -1.132014 -1.521405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8032606 5.8032935 4.5375071 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 70.6315071509 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=5.40D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470228076379E-01 A.U. after 11 cycles NFock= 10 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 -0.002781999 0.003181839 -0.004352942 2 1 0.000134182 -0.000041259 0.001152578 3 1 0.000533257 -0.000749681 -0.000339890 4 6 0.000403643 0.000070343 0.005100738 5 1 0.000594348 -0.000975256 -0.001552321 6 6 0.000206807 0.000332302 0.005102177 7 1 -0.000779501 0.000853132 -0.001542278 8 6 0.002258913 -0.003526860 -0.004389794 9 1 0.000003795 0.000132266 0.001153531 10 1 -0.000573445 0.000723174 -0.000331799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102177 RMS 0.002145091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741194 RMS 0.001470212 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= -1.02D-03 DEPred=-1.07D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2860D-01 Trust test= 9.48D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01530 0.01530 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10683 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16544 0.22000 0.22383 Eigenvalues --- 0.33441 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37272 0.38227 0.53930 0.63689 RFO step: Lambda=-1.99065183D-04 EMin= 2.36824292D-03 Quartic linear search produced a step of -0.00790. Iteration 1 RMS(Cart)= 0.00764421 RMS(Int)= 0.00003909 Iteration 2 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04083 0.00004 -0.00007 0.00127 0.00120 2.04204 R2 2.04317 -0.00064 -0.00005 -0.00089 -0.00094 2.04223 R3 2.53040 -0.00474 -0.00002 -0.00875 -0.00877 2.52163 R4 2.06137 0.00188 -0.00018 0.00828 0.00809 2.06946 R5 2.77774 -0.00186 -0.00012 -0.00500 -0.00512 2.77262 R6 2.06137 0.00188 -0.00018 0.00828 0.00809 2.06946 R7 2.53040 -0.00474 -0.00002 -0.00875 -0.00877 2.52163 R8 2.04083 0.00004 -0.00007 0.00127 0.00120 2.04204 R9 2.04317 -0.00064 -0.00005 -0.00089 -0.00094 2.04223 A1 1.99259 -0.00129 0.00034 -0.01402 -0.01368 1.97891 A2 2.13534 0.00107 -0.00016 0.00960 0.00943 2.14477 A3 2.15526 0.00022 -0.00018 0.00443 0.00425 2.15950 A4 2.10094 0.00041 0.00009 -0.00036 -0.00027 2.10067 A5 2.19380 -0.00169 -0.00031 -0.00255 -0.00286 2.19094 A6 1.98844 0.00127 0.00022 0.00292 0.00313 1.99157 A7 1.98844 0.00127 0.00022 0.00292 0.00313 1.99157 A8 2.19380 -0.00169 -0.00031 -0.00255 -0.00286 2.19094 A9 2.10094 0.00041 0.00009 -0.00036 -0.00027 2.10067 A10 2.13534 0.00107 -0.00016 0.00960 0.00943 2.14477 A11 2.15526 0.00022 -0.00018 0.00443 0.00425 2.15950 A12 1.99259 -0.00129 0.00034 -0.01402 -0.01368 1.97891 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004741 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.019760 0.001800 NO RMS Displacement 0.007655 0.001200 NO Predicted change in Energy=-9.983881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905472 0.624847 1.131751 2 1 0 -1.260014 -0.240085 1.077267 3 1 0 -2.075028 0.970555 2.141530 4 6 0 -2.436120 1.202069 0.052017 5 1 0 -2.227064 0.805112 -0.946978 6 6 0 -3.317486 2.375036 0.058460 7 1 0 -3.645848 2.693300 -0.936605 8 6 0 -3.718523 3.037748 1.145006 9 1 0 -4.369934 3.898754 1.100003 10 1 0 -3.428336 2.771606 2.151424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080599 0.000000 3 H 1.080702 1.806254 0.000000 4 C 1.334390 2.124658 2.133085 0.000000 5 H 2.111168 2.474912 3.096670 1.095112 0.000000 6 C 2.491766 3.479945 2.802757 1.467208 2.159766 7 H 3.403749 4.283998 3.861379 2.159766 2.361845 8 C 3.018181 4.097932 2.822662 2.491766 3.403749 9 H 4.097932 5.177076 3.863382 3.479945 4.283998 10 H 2.822662 3.863382 2.252848 2.802757 3.861379 6 7 8 9 10 6 C 0.000000 7 H 1.095112 0.000000 8 C 1.334390 2.111168 0.000000 9 H 2.124658 2.474912 1.080599 0.000000 10 H 2.133085 3.096670 1.080702 1.806254 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.509091 -0.509347 2 1 0 0.000000 2.588538 -0.459476 3 1 0 0.000000 1.126424 -1.520031 4 6 0 0.000000 0.733604 0.576571 5 1 0 0.000000 1.180922 1.576159 6 6 0 0.000000 -0.733604 0.576571 7 1 0 0.000000 -1.180922 1.576159 8 6 0 0.000000 -1.509091 -0.509347 9 1 0 0.000000 -2.588538 -0.459476 10 1 0 0.000000 -1.126424 -1.520031 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8119450 5.8461049 4.5640553 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 70.6998194496 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=8.53D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469247114994E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 0.000279530 -0.000280249 0.000768833 2 1 -0.000010225 0.000053903 0.000338585 3 1 0.000147832 -0.000184218 0.000104128 4 6 -0.000004464 -0.000148439 -0.001296868 5 1 0.000105094 -0.000130067 0.000081537 6 6 -0.000150658 0.000046123 -0.001295800 7 1 -0.000095250 0.000136560 0.000083002 8 6 -0.000187326 0.000341066 0.000772246 9 1 0.000050714 -0.000027197 0.000338139 10 1 -0.000135248 0.000192519 0.000106198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296868 RMS 0.000421948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323816 RMS 0.000431743 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.81D-05 DEPred=-9.98D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 8.4853D-01 9.1983D-02 Trust test= 9.83D-01 RLast= 3.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09763 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16088 0.21428 0.22000 Eigenvalues --- 0.33734 0.36968 0.37230 0.37230 0.37230 Eigenvalues --- 0.37265 0.37447 0.53930 0.75927 RFO step: Lambda=-1.68001301D-05 EMin= 2.36824292D-03 Quartic linear search produced a step of -0.01802. Iteration 1 RMS(Cart)= 0.00459153 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.37D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04204 -0.00007 -0.00002 -0.00015 -0.00017 2.04186 R2 2.04223 0.00002 0.00002 -0.00006 -0.00005 2.04218 R3 2.52163 0.00132 0.00016 0.00149 0.00164 2.52328 R4 2.06946 -0.00001 -0.00015 0.00039 0.00025 2.06971 R5 2.77262 0.00086 0.00009 0.00167 0.00176 2.77438 R6 2.06946 -0.00001 -0.00015 0.00039 0.00025 2.06971 R7 2.52163 0.00132 0.00016 0.00149 0.00164 2.52328 R8 2.04204 -0.00007 -0.00002 -0.00015 -0.00017 2.04186 R9 2.04223 0.00002 0.00002 -0.00006 -0.00005 2.04218 A1 1.97891 -0.00040 0.00025 -0.00323 -0.00299 1.97592 A2 2.14477 0.00028 -0.00017 0.00227 0.00210 2.14687 A3 2.15950 0.00012 -0.00008 0.00097 0.00089 2.16039 A4 2.10067 0.00013 0.00000 0.00049 0.00049 2.10117 A5 2.19094 -0.00064 0.00005 -0.00332 -0.00327 2.18768 A6 1.99157 0.00051 -0.00006 0.00283 0.00277 1.99434 A7 1.99157 0.00051 -0.00006 0.00283 0.00277 1.99434 A8 2.19094 -0.00064 0.00005 -0.00332 -0.00327 2.18768 A9 2.10067 0.00013 0.00000 0.00049 0.00049 2.10117 A10 2.14477 0.00028 -0.00017 0.00227 0.00210 2.14687 A11 2.15950 0.00012 -0.00008 0.00097 0.00089 2.16039 A12 1.97891 -0.00040 0.00025 -0.00323 -0.00299 1.97592 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.011128 0.001800 NO RMS Displacement 0.004597 0.001200 NO Predicted change in Energy=-8.429068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907017 0.626914 1.131860 2 1 0 -1.261115 -0.237919 1.083156 3 1 0 -2.078065 0.974497 2.140716 4 6 0 -2.436027 1.201573 0.048884 5 1 0 -2.225209 0.802403 -0.949001 6 6 0 -3.317954 2.375286 0.055331 7 1 0 -3.647944 2.695851 -0.938600 8 6 0 -3.716967 3.035688 1.145092 9 1 0 -4.368129 3.897052 1.105870 10 1 0 -3.425399 2.767598 2.150566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080508 0.000000 3 H 1.080677 1.804383 0.000000 4 C 1.335261 2.126564 2.134353 0.000000 5 H 2.112350 2.478186 3.098003 1.095242 0.000000 6 C 2.491277 3.480783 2.801493 1.468141 2.162576 7 H 3.405603 4.288526 3.861316 2.162576 2.368423 8 C 3.013020 4.092866 2.815275 2.491277 3.405603 9 H 4.092866 5.172238 3.854429 3.480783 4.288526 10 H 2.815275 3.854429 2.242904 2.801493 3.861316 6 7 8 9 10 6 C 0.000000 7 H 1.095242 0.000000 8 C 1.335261 2.112350 0.000000 9 H 2.126564 2.478186 1.080508 0.000000 10 H 2.134353 3.098003 1.080677 1.804383 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.506510 -0.510458 2 1 0 0.000000 2.586119 -0.466382 3 1 0 0.000000 1.121452 -1.520207 4 6 0 0.000000 0.734071 0.578697 5 1 0 0.000000 1.184212 1.577159 6 6 0 0.000000 -0.734071 0.578697 7 1 0 0.000000 -1.184212 1.577159 8 6 0 0.000000 -1.506510 -0.510458 9 1 0 0.000000 -2.586119 -0.466382 10 1 0 0.000000 -1.121452 -1.520207 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7214093 5.8598273 4.5680298 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 70.6965840892 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.95D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469150006973E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 -0.000013357 0.000009266 -0.000071392 2 1 -0.000041010 0.000064082 0.000080137 3 1 0.000042104 -0.000050997 0.000042009 4 6 0.000078797 -0.000144654 -0.000334816 5 1 -0.000020435 0.000060953 0.000283726 6 6 -0.000118775 0.000118284 -0.000333372 7 1 0.000054354 -0.000038580 0.000283179 8 6 0.000004806 -0.000014906 -0.000071525 9 1 0.000050559 -0.000057783 0.000079468 10 1 -0.000037043 0.000054335 0.000042587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334816 RMS 0.000128473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284653 RMS 0.000091835 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= -9.71D-06 DEPred=-8.43D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-03 DXNew= 8.4853D-01 2.5832D-02 Trust test= 1.15D+00 RLast= 8.61D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09237 0.15118 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.19104 0.22000 Eigenvalues --- 0.34673 0.37167 0.37230 0.37230 0.37230 Eigenvalues --- 0.37294 0.39632 0.53930 0.78345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.88549432D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17927 -0.17927 Iteration 1 RMS(Cart)= 0.00121802 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.11D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04186 -0.00008 -0.00003 -0.00023 -0.00026 2.04161 R2 2.04218 0.00002 -0.00001 0.00004 0.00003 2.04221 R3 2.52328 0.00003 0.00029 -0.00022 0.00007 2.52335 R4 2.06971 -0.00028 0.00004 -0.00089 -0.00085 2.06886 R5 2.77438 0.00008 0.00032 0.00009 0.00040 2.77479 R6 2.06971 -0.00028 0.00004 -0.00089 -0.00085 2.06886 R7 2.52328 0.00003 0.00029 -0.00022 0.00007 2.52335 R8 2.04186 -0.00008 -0.00003 -0.00023 -0.00026 2.04161 R9 2.04218 0.00002 -0.00001 0.00004 0.00003 2.04221 A1 1.97592 -0.00010 -0.00054 -0.00043 -0.00096 1.97495 A2 2.14687 0.00005 0.00038 0.00016 0.00053 2.14741 A3 2.16039 0.00005 0.00016 0.00027 0.00043 2.16082 A4 2.10117 0.00000 0.00009 -0.00018 -0.00010 2.10107 A5 2.18768 -0.00013 -0.00059 -0.00030 -0.00089 2.18679 A6 1.99434 0.00013 0.00050 0.00048 0.00098 1.99533 A7 1.99434 0.00013 0.00050 0.00048 0.00098 1.99533 A8 2.18768 -0.00013 -0.00059 -0.00030 -0.00089 2.18679 A9 2.10117 0.00000 0.00009 -0.00018 -0.00010 2.10107 A10 2.14687 0.00005 0.00038 0.00016 0.00053 2.14741 A11 2.16039 0.00005 0.00016 0.00027 0.00043 2.16082 A12 1.97592 -0.00010 -0.00054 -0.00043 -0.00096 1.97495 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.002608 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-6.653431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907529 0.627577 1.131705 2 1 0 -1.261581 -0.237136 1.084536 3 1 0 -2.078868 0.975527 2.140402 4 6 0 -2.436015 1.201453 0.048010 5 1 0 -2.224668 0.801681 -0.949029 6 6 0 -3.318070 2.375336 0.054459 7 1 0 -3.648487 2.696571 -0.938620 8 6 0 -3.716474 3.035013 1.144930 9 1 0 -4.367499 3.896377 1.107242 10 1 0 -3.424635 2.766543 2.150241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080371 0.000000 3 H 1.080693 1.803708 0.000000 4 C 1.335300 2.126786 2.134643 0.000000 5 H 2.111952 2.478318 3.097752 1.094793 0.000000 6 C 2.490934 3.480692 2.801116 1.468355 2.163078 7 H 3.405572 4.289186 3.860838 2.163078 2.370227 8 C 3.011346 4.091101 2.813219 2.490934 3.405572 9 H 4.091101 5.170413 3.851833 3.480692 4.289186 10 H 2.813219 3.851833 2.240295 2.801116 3.860838 6 7 8 9 10 6 C 0.000000 7 H 1.094793 0.000000 8 C 1.335300 2.111952 0.000000 9 H 2.126786 2.478318 1.080371 0.000000 10 H 2.134643 3.097752 1.080693 1.803708 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505673 -0.510644 2 1 0 0.000000 2.585206 -0.468107 3 1 0 0.000000 1.120148 -1.520232 4 6 0 0.000000 0.734177 0.579227 5 1 0 0.000000 1.185114 1.576839 6 6 0 0.000000 -0.734177 0.579227 7 1 0 0.000000 -1.185114 1.576839 8 6 0 0.000000 -1.505673 -0.510644 9 1 0 0.000000 -2.585206 -0.468107 10 1 0 0.000000 -1.120148 -1.520232 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039757 5.8644380 4.5699823 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 70.7006840104 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.04D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142394189E-01 A.U. after 8 cycles NFock= 7 Conv=0.58D-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 -0.000008925 0.000007637 -0.000035569 2 1 -0.000003654 0.000006621 0.000014792 3 1 0.000008939 -0.000009146 0.000023049 4 6 0.000003449 -0.000014971 -0.000087237 5 1 -0.000024188 0.000042305 0.000085143 6 6 -0.000013880 0.000008091 -0.000087110 7 1 0.000034351 -0.000035602 0.000084715 8 6 0.000004663 -0.000010448 -0.000035668 9 1 0.000005420 -0.000005456 0.000014726 10 1 -0.000006175 0.000010969 0.000023160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087237 RMS 0.000036373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097658 RMS 0.000026761 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= -7.61D-07 DEPred=-6.65D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08749 0.15756 0.16000 Eigenvalues --- 0.16000 0.16000 0.16190 0.18815 0.22000 Eigenvalues --- 0.32264 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37408 0.38065 0.53930 0.78725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.35951687D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26223 -0.30396 0.04173 Iteration 1 RMS(Cart)= 0.00010321 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04161 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R2 2.04221 0.00002 0.00001 0.00004 0.00005 2.04227 R3 2.52335 0.00000 -0.00005 0.00007 0.00002 2.52337 R4 2.06886 -0.00010 -0.00023 -0.00010 -0.00033 2.06853 R5 2.77479 -0.00004 0.00003 -0.00011 -0.00008 2.77471 R6 2.06886 -0.00010 -0.00023 -0.00010 -0.00033 2.06853 R7 2.52335 0.00000 -0.00005 0.00007 0.00002 2.52337 R8 2.04161 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R9 2.04221 0.00002 0.00001 0.00004 0.00005 2.04227 A1 1.97495 -0.00002 -0.00013 -0.00013 -0.00026 1.97469 A2 2.14741 0.00001 0.00005 0.00005 0.00010 2.14751 A3 2.16082 0.00002 0.00008 0.00008 0.00016 2.16098 A4 2.10107 0.00001 -0.00005 0.00010 0.00005 2.10112 A5 2.18679 0.00000 -0.00010 0.00005 -0.00004 2.18675 A6 1.99533 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A7 1.99533 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A8 2.18679 0.00000 -0.00010 0.00005 -0.00004 2.18675 A9 2.10107 0.00001 -0.00005 0.00010 0.00005 2.10112 A10 2.14741 0.00001 0.00005 0.00005 0.00010 2.14751 A11 2.16082 0.00002 0.00008 0.00008 0.00016 2.16098 A12 1.97495 -0.00002 -0.00013 -0.00013 -0.00026 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-4.255697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0373 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8061 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2938 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3237 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3237 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2938 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3824 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0373 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1566 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907529 0.627577 1.131705 2 1 0 -1.261581 -0.237136 1.084536 3 1 0 -2.078868 0.975527 2.140402 4 6 0 -2.436015 1.201453 0.048010 5 1 0 -2.224668 0.801681 -0.949029 6 6 0 -3.318070 2.375336 0.054459 7 1 0 -3.648487 2.696571 -0.938620 8 6 0 -3.716474 3.035013 1.144930 9 1 0 -4.367499 3.896377 1.107242 10 1 0 -3.424635 2.766543 2.150241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080371 0.000000 3 H 1.080693 1.803708 0.000000 4 C 1.335300 2.126786 2.134643 0.000000 5 H 2.111952 2.478318 3.097752 1.094793 0.000000 6 C 2.490934 3.480692 2.801116 1.468355 2.163078 7 H 3.405572 4.289186 3.860838 2.163078 2.370227 8 C 3.011346 4.091101 2.813219 2.490934 3.405572 9 H 4.091101 5.170413 3.851833 3.480692 4.289186 10 H 2.813219 3.851833 2.240295 2.801116 3.860838 6 7 8 9 10 6 C 0.000000 7 H 1.094793 0.000000 8 C 1.335300 2.111952 0.000000 9 H 2.126786 2.478318 1.080371 0.000000 10 H 2.134643 3.097752 1.080693 1.803708 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505673 -0.510644 2 1 0 0.000000 2.585206 -0.468107 3 1 0 0.000000 1.120148 -1.520232 4 6 0 0.000000 0.734177 0.579227 5 1 0 0.000000 1.185114 1.576839 6 6 0 0.000000 -0.734177 0.579227 7 1 0 0.000000 -1.185114 1.576839 8 6 0 0.000000 -1.505673 -0.510644 9 1 0 0.000000 -2.585206 -0.468107 10 1 0 0.000000 -1.120148 -1.520232 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039757 5.8644380 4.5699823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323744 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851729 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113727 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113727 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 0.862324 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.851729 0.000000 10 H 0.000000 0.000000 0.000000 0.848476 Mulliken charges: 1 1 C -0.323744 2 H 0.148271 3 H 0.151524 4 C -0.113727 5 H 0.137676 6 C -0.113727 7 H 0.137676 8 C -0.323744 9 H 0.148271 10 H 0.151524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023949 4 C 0.023949 6 C 0.023949 8 C -0.023949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070068401044D+01 E-N=-1.145168283601D+02 KE=-1.311495632751D+01 Symmetry A1 KE=-6.605512023095D+00 Symmetry A2 KE=-6.697918801358D-01 Symmetry B1 KE=-8.048983015278D-01 Symmetry B2 KE=-5.034754122746D+00 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C4H6|LB3714|21-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.9075285439,0.6275768947,1.1317051236|H,-1.26158087 28,-0.2371357348,1.0845356058|H,-2.0788675923,0.9755274685,2.140402315 8|C,-2.4360148885,1.2014527511,0.0480102197|H,-2.2246683477,0.80168076 67,-0.9490287695|C,-3.3180701333,2.3753364478,0.0544585715|H,-3.648487 2738,2.6965709498,-0.9386198009|C,-3.7164740786,3.0350130321,1.1449295 982|H,-4.3674988474,3.8963768713,1.1072417252|H,-3.4246350145,2.766542 7656,2.1502406812||Version=EM64W-G09RevD.01|State=1-A1|HF=0.0469142|RM SD=5.838e-009|RMSF=3.637e-005|Dipole=-0.0017179,-0.0011331,-0.0287122| PG=C02V [SGV(C4H6)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 12:03:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9075285439,0.6275768947,1.1317051236 H,0,-1.2615808728,-0.2371357348,1.0845356058 H,0,-2.0788675923,0.9755274685,2.1404023158 C,0,-2.4360148885,1.2014527511,0.0480102197 H,0,-2.2246683477,0.8016807667,-0.9490287695 C,0,-3.3180701333,2.3753364478,0.0544585715 H,0,-3.6484872738,2.6965709498,-0.9386198009 C,0,-3.7164740786,3.0350130321,1.1449295982 H,0,-4.3674988474,3.8963768713,1.1072417252 H,0,-3.4246350145,2.7665427656,2.1502406812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1566 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0373 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8061 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3824 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2938 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3237 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3237 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2938 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3824 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0373 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.8061 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1566 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0 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 -1.907529 0.627577 1.131705 2 1 0 -1.261581 -0.237136 1.084536 3 1 0 -2.078868 0.975527 2.140402 4 6 0 -2.436015 1.201453 0.048010 5 1 0 -2.224668 0.801681 -0.949029 6 6 0 -3.318070 2.375336 0.054459 7 1 0 -3.648487 2.696571 -0.938620 8 6 0 -3.716474 3.035013 1.144930 9 1 0 -4.367499 3.896377 1.107242 10 1 0 -3.424635 2.766543 2.150241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080371 0.000000 3 H 1.080693 1.803708 0.000000 4 C 1.335300 2.126786 2.134643 0.000000 5 H 2.111952 2.478318 3.097752 1.094793 0.000000 6 C 2.490934 3.480692 2.801116 1.468355 2.163078 7 H 3.405572 4.289186 3.860838 2.163078 2.370227 8 C 3.011346 4.091101 2.813219 2.490934 3.405572 9 H 4.091101 5.170413 3.851833 3.480692 4.289186 10 H 2.813219 3.851833 2.240295 2.801116 3.860838 6 7 8 9 10 6 C 0.000000 7 H 1.094793 0.000000 8 C 1.335300 2.111952 0.000000 9 H 2.126786 2.478318 1.080371 0.000000 10 H 2.134643 3.097752 1.080693 1.803708 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505673 -0.510644 2 1 0 0.000000 2.585206 -0.468107 3 1 0 0.000000 1.120148 -1.520232 4 6 0 0.000000 0.734177 0.579227 5 1 0 0.000000 1.185114 1.576839 6 6 0 0.000000 -0.734177 0.579227 7 1 0 0.000000 -1.185114 1.576839 8 6 0 0.000000 -1.505673 -0.510644 9 1 0 0.000000 -2.585206 -0.468107 10 1 0 0.000000 -1.120148 -1.520232 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039757 5.8644380 4.5699823 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 70.7006840104 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\lb3714_ex1_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (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. SCF Done: E(RPM6) = 0.469142394187E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-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=3.80D-01 Max=3.51D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.52D-02 Max=2.54D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.70D-03 Max=3.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=9.27D-04 Max=3.80D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.46D-05 Max=2.93D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.07D-06 Max=3.29D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=7.41D-07 Max=3.24D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 5 RMS=7.70D-08 Max=3.32D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 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) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323744 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851729 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113727 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113727 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 0.862324 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.851729 0.000000 10 H 0.000000 0.000000 0.000000 0.848476 Mulliken charges: 1 1 C -0.323744 2 H 0.148271 3 H 0.151524 4 C -0.113727 5 H 0.137676 6 C -0.113727 7 H 0.137676 8 C -0.323744 9 H 0.148271 10 H 0.151524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023949 4 C 0.023949 6 C 0.023949 8 C -0.023949 APT charges: 1 1 C -0.417560 2 H 0.198341 3 H 0.158491 4 C -0.088045 5 H 0.148770 6 C -0.088045 7 H 0.148770 8 C -0.417560 9 H 0.198341 10 H 0.158491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060727 4 C 0.060725 6 C 0.060725 8 C -0.060727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070068401044D+01 E-N=-1.145168283635D+02 KE=-1.311495632523D+01 Symmetry A1 KE=-6.605512022019D+00 Symmetry A2 KE=-6.697918802766D-01 Symmetry B1 KE=-8.048983014316D-01 Symmetry B2 KE=-5.034754121505D+00 Exact polarizability: 6.698 0.000 52.717 0.000 0.000 38.973 Approx polarizability: 4.226 0.000 31.957 0.000 0.000 31.704 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 --- -81.5872 -0.1283 -0.0103 -0.0009 4.8398 5.3947 Low frequencies --- 9.2360 283.3547 479.5004 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.0201706 1.6622097 1.5545864 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 -- -81.5836 283.3547 479.5003 Red. masses -- 1.5051 2.5506 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5846 7.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.07 0.04 0.00 0.00 2 1 -0.11 0.00 0.00 0.00 0.23 0.35 0.54 0.00 0.00 3 1 0.46 0.00 0.00 0.00 0.49 -0.02 -0.39 0.00 0.00 4 6 -0.13 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 5 1 -0.50 0.00 0.00 0.00 -0.11 -0.03 0.22 0.00 0.00 6 6 0.13 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 7 1 0.50 0.00 0.00 0.00 0.11 -0.03 0.22 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.07 0.04 0.00 0.00 9 1 0.11 0.00 0.00 0.00 -0.23 0.35 0.54 0.00 0.00 10 1 -0.46 0.00 0.00 0.00 -0.49 -0.02 -0.39 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 559.2232 680.7575 910.5967 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1802 0.0000 4.4396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.06 0.01 0.00 0.00 0.00 0.12 0.02 2 1 0.00 -0.08 -0.35 0.56 0.00 0.00 0.00 0.11 -0.55 3 1 0.00 -0.48 0.19 -0.40 0.00 0.00 0.00 -0.37 0.16 4 6 0.00 0.13 0.19 -0.12 0.00 0.00 0.00 0.08 0.01 5 1 0.00 0.04 0.20 -0.12 0.00 0.00 0.00 -0.03 0.05 6 6 0.00 0.13 -0.19 0.12 0.00 0.00 0.00 -0.08 0.01 7 1 0.00 0.04 -0.20 0.12 0.00 0.00 0.00 0.03 0.05 8 6 0.00 -0.08 -0.06 -0.01 0.00 0.00 0.00 -0.12 0.02 9 1 0.00 -0.08 0.35 -0.56 0.00 0.00 0.00 -0.11 -0.55 10 1 0.00 -0.48 -0.19 0.40 0.00 0.00 0.00 0.37 0.16 7 8 9 B1 A2 A2 Frequencies -- 937.9595 985.8447 1041.9550 Red. masses -- 1.1600 1.4432 1.3556 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5743 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 2 1 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 0.00 0.00 3 1 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 0.00 0.00 4 6 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 5 1 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 0.00 0.00 6 6 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 7 1 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 0.00 0.00 8 6 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 9 1 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.00 10 1 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 0.00 0.00 10 11 12 B2 B1 A1 Frequencies -- 1043.9716 1048.8925 1132.8933 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3810 157.4708 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.04 -0.12 0.00 0.00 0.00 0.02 -0.07 2 1 0.00 -0.09 0.50 0.47 0.00 0.00 0.00 0.04 0.02 3 1 0.00 0.37 -0.17 0.51 0.00 0.00 0.00 0.31 -0.15 4 6 0.00 0.07 0.08 0.03 0.00 0.00 0.00 0.14 0.09 5 1 0.00 0.23 -0.01 0.05 0.00 0.00 0.00 0.57 -0.13 6 6 0.00 0.07 -0.08 0.03 0.00 0.00 0.00 -0.14 0.09 7 1 0.00 0.23 0.01 0.05 0.00 0.00 0.00 -0.57 -0.13 8 6 0.00 -0.12 0.04 -0.12 0.00 0.00 0.00 -0.02 -0.07 9 1 0.00 -0.09 -0.50 0.47 0.00 0.00 0.00 -0.04 0.02 10 1 0.00 0.37 0.17 0.51 0.00 0.00 0.00 -0.31 -0.15 13 14 15 B2 A1 B2 Frequencies -- 1268.7965 1299.6366 1330.9434 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5113 0.0127 10.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 2 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 3 1 0.00 -0.22 0.14 0.00 0.31 -0.16 0.00 -0.45 0.14 4 6 0.00 -0.04 -0.02 0.00 0.08 0.05 0.00 0.03 -0.03 5 1 0.00 0.58 -0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 6 6 0.00 -0.04 0.02 0.00 -0.08 0.05 0.00 0.03 0.03 7 1 0.00 0.58 0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 8 6 0.00 0.01 -0.06 0.00 0.02 -0.05 0.00 0.02 0.04 9 1 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 10 1 0.00 -0.22 -0.14 0.00 -0.31 -0.16 0.00 -0.45 -0.14 16 17 18 A1 A1 B2 Frequencies -- 1351.6135 1774.6849 1778.2529 Red. masses -- 1.2910 9.0345 8.1747 Frc consts -- 1.3895 16.7648 15.2303 IR Inten -- 31.9604 0.2052 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 2 1 0.00 0.01 0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 3 1 0.00 -0.42 0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 4 6 0.00 0.09 0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 5 1 0.00 -0.12 0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 6 6 0.00 -0.09 0.01 0.00 0.36 0.30 0.00 0.25 0.35 7 1 0.00 0.12 0.08 0.00 0.03 0.22 0.00 -0.29 0.05 8 6 0.00 -0.02 -0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 9 1 0.00 -0.01 0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 10 1 0.00 0.42 0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 19 20 21 B2 A1 B2 Frequencies -- 2719.6123 2722.3053 2744.3959 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7038 4.7357 4.8034 IR Inten -- 30.8213 0.9743 49.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 2 1 0.00 -0.38 0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 3 1 0.00 -0.13 -0.41 0.00 0.14 0.44 0.00 -0.07 -0.24 4 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.04 5 1 0.00 0.16 0.37 0.00 -0.13 -0.29 0.00 -0.23 -0.54 6 6 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.04 7 1 0.00 0.16 -0.37 0.00 0.13 -0.29 0.00 -0.23 0.54 8 6 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 9 1 0.00 -0.38 -0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 10 1 0.00 -0.13 0.41 0.00 -0.14 0.44 0.00 -0.07 0.24 22 23 24 A1 B2 A1 Frequencies -- 2753.8003 2782.6911 2789.2517 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8141 4.8329 IR Inten -- 134.5166 141.8085 73.9396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 2 1 0.00 0.23 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 3 1 0.00 0.06 0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 4 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.26 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 6 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.26 0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 8 6 0.00 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 9 1 0.00 -0.23 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 10 1 0.00 -0.06 0.20 0.00 -0.18 0.46 0.00 -0.17 0.46 ------------------- - 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 -- 87.16882 307.74325 394.91208 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) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70398 5.86444 4.56998 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.9 (Joules/Mol) 49.20719 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.68 689.89 804.60 979.46 1310.14 (Kelvin) 1349.51 1418.41 1499.14 1502.04 1509.12 1629.98 1825.51 1869.88 1914.93 1944.67 2553.37 2558.51 3912.91 3916.79 3948.57 3962.10 4003.67 4013.11 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052967 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 64.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.498 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.433572D-24 -24.362939 -56.097740 Total V=0 0.508326D+12 11.706142 26.954388 Vib (Bot) 0.150698D-35 -35.821892 -82.482955 Vib (Bot) 1 0.677313D+00 -0.169210 -0.389621 Vib (Bot) 2 0.348943D+00 -0.457246 -1.052847 Vib (Bot) 3 0.278136D+00 -0.555743 -1.279646 Vib (V=0) 0.176680D+01 0.247189 0.569173 Vib (V=0) 1 0.134188D+01 0.127712 0.294068 Vib (V=0) 2 0.110972D+01 0.045214 0.104110 Vib (V=0) 3 0.107215D+01 0.030257 0.069669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184222D+05 4.265341 9.821312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008925 0.000007637 -0.000035569 2 1 -0.000003654 0.000006621 0.000014792 3 1 0.000008939 -0.000009146 0.000023049 4 6 0.000003449 -0.000014972 -0.000087237 5 1 -0.000024188 0.000042305 0.000085143 6 6 -0.000013880 0.000008091 -0.000087110 7 1 0.000034351 -0.000035602 0.000084715 8 6 0.000004663 -0.000010448 -0.000035668 9 1 0.000005420 -0.000005456 0.000014726 10 1 -0.000006175 0.000010969 0.000023159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087237 RMS 0.000036372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097658 RMS 0.000026761 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 --- -0.00095 0.01859 0.02024 0.02610 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43036 0.77067 0.78357 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D3 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02237 D12 D1 D11 D2 D9 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 28.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010797 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.30D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04161 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R2 2.04221 0.00002 0.00000 0.00006 0.00006 2.04228 R3 2.52335 0.00000 0.00000 -0.00001 -0.00001 2.52334 R4 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R5 2.77479 -0.00004 0.00000 -0.00003 -0.00003 2.77476 R6 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R7 2.52335 0.00000 0.00000 -0.00001 -0.00001 2.52334 R8 2.04161 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R9 2.04221 0.00002 0.00000 0.00006 0.00006 2.04228 A1 1.97495 -0.00002 0.00000 -0.00027 -0.00027 1.97469 A2 2.14741 0.00001 0.00000 0.00010 0.00010 2.14751 A3 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A4 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A5 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A6 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A7 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A8 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A9 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A10 2.14741 0.00001 0.00000 0.00010 0.00010 2.14751 A11 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A12 1.97495 -0.00002 0.00000 -0.00027 -0.00027 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.854641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0373 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8061 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2938 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3237 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3237 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2938 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3824 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0373 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1566 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C4H6|LB3714|21-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.9075285439,0.6275768947,1.1317051236|H,-1.261 5808728,-0.2371357348,1.0845356058|H,-2.0788675923,0.9755274685,2.1404 023158|C,-2.4360148885,1.2014527511,0.0480102197|H,-2.2246683477,0.801 6807667,-0.9490287695|C,-3.3180701333,2.3753364478,0.0544585715|H,-3.6 484872738,2.6965709498,-0.9386198009|C,-3.7164740786,3.0350130321,1.14 49295982|H,-4.3674988474,3.8963768713,1.1072417252|H,-3.4246350145,2.7 665427656,2.1502406812||Version=EM64W-G09RevD.01|State=1-A1|HF=0.04691 42|RMSD=5.810e-010|RMSF=3.637e-005|ZeroPoint=0.0784167|Thermal=0.08253 31|Dipole=-0.0017179,-0.0011331,-0.0287122|DipoleDeriv=-0.4383913,0.04 95556,0.0091436,0.0446831,-0.4621191,-0.006235,-0.0317894,0.0482051,-0 .3521685,0.2219234,-0.0623226,0.0204517,-0.0672739,0.2586355,-0.034195 9,-0.0211431,0.0211244,0.1144652,0.1490016,0.0560707,-0.019639,0.06450 81,0.110559,0.0288568,0.0512405,-0.0654116,0.2159138,-0.0649639,-0.077 9534,-0.0336158,-0.079966,-0.0098664,0.036526,-0.0505231,0.0590124,-0. 1893051,0.1246657,0.0369036,-0.0441974,0.0410141,0.1096071,0.0654083,- 0.0096665,0.0194829,0.2120374,-0.0559895,-0.0829781,0.0244423,-0.08096 55,-0.0177443,-0.0408207,0.0413496,-0.0633071,-0.1904017,0.1319546,0.0 385678,0.0512188,0.0344573,0.1032089,-0.0615994,0.016688,-0.015674,0.2 111468,-0.4349092,0.0435143,-0.002702,0.0483869,-0.4651758,0.0094687,0 .038231,-0.0449713,-0.352594,0.2210801,-0.0669909,-0.0281869,-0.062039 6,0.2593757,0.0305047,0.0134079,-0.0248156,0.1145682,0.1456308,0.06563 94,0.0230836,0.0572021,0.1135179,-0.0279144,-0.047796,0.066354,0.21632 56|Polar=23.4191012,-22.0242389,36.1600704,1.7997894,1.4287569,38.8093 681|HyperPolar=0.1581546,-0.0394721,0.0254466,0.1472542,0.8462166,-0.6 430742,1.2291341,-0.845313,-0.5442389,-13.1350432|PG=C02V [SGV(C4H6)]| NImag=1||0.30615242,-0.21617729,0.40021198,0.15781402,-0.14100883,0.70 813182,-0.10694974,0.08779096,0.00593199,0.11238440,0.08801646,-0.1593 8442,-0.00716410,-0.12000621,0.18202092,0.00782641,-0.00968364,-0.0353 7823,0.00026633,0.00240288,0.04529045,-0.04545324,0.00640155,0.0299938 7,0.00142290,0.01101344,0.01202379,0.03503178,0.00626529,-0.05861585,- 0.05845716,0.01006993,-0.00685233,-0.01753355,-0.02022341,0.05678728,0 .02884920,-0.05693476,-0.19929104,0.00409764,-0.00699194,-0.00432753,- 0.02771220,0.06371278,0.24791639,-0.14232712,0.09300941,-0.16636512,-0 .00944531,0.01848829,-0.01837082,0.00635464,0.00037472,-0.00318488,0.3 4484890,0.09216519,-0.15899907,0.17710999,0.01966931,-0.01728803,0.023 28375,-0.00076630,0.00775464,-0.00156228,-0.25670278,0.46382604,-0.173 45717,0.18654228,-0.42841446,-0.00844946,0.01008854,-0.00355290,-0.012 77026,0.01118609,-0.04178668,0.15236670,-0.13258572,0.72674354,0.00589 233,-0.00045688,-0.01162487,-0.00220647,-0.00199386,-0.00038335,0.0054 1746,0.00493586,-0.00139028,-0.04677768,0.00783650,0.03293361,0.042914 57,0.00055891,0.00696214,0.00937682,-0.00198024,-0.00092687,0.00093063 ,0.00492992,0.00275581,0.00049878,0.00781626,-0.06143635,-0.06054985,- 0.03038963,0.07209478,-0.00309158,-0.00197229,-0.04452081,-0.00026891, 0.00077843,-0.00013649,-0.00144024,0.00056522,-0.00209006,0.03276361,- 0.06032376,-0.18453474,-0.03474581,0.07142632,0.23499902,-0.01549708,0 .02541294,-0.01793071,0.00545924,0.00499863,-0.00129191,-0.00285953,-0 .00228049,-0.00029729,-0.13716563,0.09337762,0.00885042,-0.00413048,0. 01680637,0.00718148,0.31649049,0.02561979,-0.02606180,0.02349240,0.004 96733,0.00277058,0.00036746,-0.00224931,-0.00145060,0.00088594,0.09145 439,-0.19071910,-0.01124490,0.01773889,-0.01704445,-0.01105019,-0.2471 8480,0.48871941,-0.01619297,0.02118125,0.00223257,-0.00155484,0.000717 16,-0.00201396,-0.00003540,0.00053763,-0.00042668,-0.00730604,0.010242 87,-0.06332942,0.01501530,-0.02146901,-0.00472899,-0.08451751,0.182878 09,0.73020859,-0.00068997,0.00172128,0.00025740,-0.00042131,-0.0000637 8,-0.00020223,0.00016578,0.00006189,0.00005792,-0.00694229,0.01775010, -0.01630620,-0.00013133,0.00052786,-0.00023714,-0.05663662,0.01112523, -0.04959032,0.05421511,0.00171884,-0.00175005,-0.00037998,-0.00004398, -0.00035369,0.00032756,0.00005098,0.00012610,-0.00011119,0.01868262,-0 .01457621,0.02022887,0.00059210,-0.00045613,0.00037433,0.01114547,-0.0 5278205,0.04934874,-0.03418245,0.06217503,0.00023691,-0.00035273,0.000 26496,-0.00003588,0.00010631,0.00004107,-0.00003379,0.00001078,-0.0000 7980,-0.00847239,0.00981005,-0.00438542,0.00030253,-0.00034342,0.00078 193,-0.04942031,0.04912265,-0.18333010,0.05965015,-0.05428281,0.233618 23,-0.00069342,0.00218203,0.00152325,-0.00004308,-0.00038285,0.0001640 7,-0.00043040,0.00051235,-0.00009261,-0.01142560,0.02404642,0.01607929 ,-0.00075134,0.00174188,-0.00025528,-0.10687480,0.08111049,0.12977608, 0.00692104,-0.00080214,-0.00303188,0.27640285,0.00177204,-0.00183672,- 0.00244324,-0.00041892,0.00019231,-0.00016153,0.00049318,-0.00068407,0 .00007329,0.02425328,-0.02963580,-0.02179944,0.00173944,-0.00169617,0. 00030276,0.08026627,-0.19011956,-0.21726762,0.00021364,0.00605913,-0.0 0206665,-0.20619239,0.42632653,-0.00192097,0.00213749,-0.00269519,-0.0 0013899,0.00024154,0.00013051,-0.00025373,0.00028758,-0.00045585,0.017 81703,-0.02411060,0.00173508,-0.00027576,0.00033001,0.00027246,0.12268 403,-0.20783533,-0.43274630,0.00550141,-0.01341576,-0.04464651,-0.0906 9089,0.18993050,0.71176685,-0.00003979,-0.00038395,0.00019152,-0.00051 949,-0.00017384,0.00007757,0.00030708,0.00010739,-0.00020653,0.0056438 8,0.00493666,0.00025038,-0.00038587,-0.00007568,0.00009385,-0.00635108 ,0.01744977,0.00747598,-0.00208051,-0.00203614,0.00066881,-0.10839231, 0.08850063,-0.00422365,0.11249433,-0.00042003,0.00018943,-0.00019809,- 0.00018305,-0.00041653,-0.00002386,0.00013855,0.00024813,0.00021912,0. 00490536,0.00260851,-0.00168644,-0.00005588,-0.00038480,-0.00006674,0. 01863079,-0.02000418,-0.01113699,-0.00202251,-0.00103743,-0.00047056,0 .08827513,-0.15811812,0.00636367,-0.12004311,0.18192442,-0.00011154,0. 00020498,0.00013011,0.00000017,0.00007908,0.00000910,0.00005521,-0.000 12899,-0.00006045,-0.00001255,-0.00133674,-0.00203652,0.00026020,-0.00 028798,0.00003674,0.01739734,-0.02433220,-0.00393098,0.00078325,-0.000 62276,-0.00015188,-0.00611807,0.00888322,-0.03520197,0.00118460,0.0011 7999,0.04527702,-0.00039432,0.00050024,0.00020880,0.00031866,0.0001035 0,-0.00010981,0.00004360,0.00017643,-0.00012098,-0.00276377,-0.0023126 3,0.00050264,0.00015886,0.00006422,0.00000014,0.00756551,-0.00003168,0 .00692978,0.00560015,0.00487455,0.00013573,-0.05471289,0.00937312,-0.0 4849870,-0.00067644,0.01077454,-0.01343861,0.04486071,0.00048107,-0.00 071574,-0.00032809,0.00013466,0.00023796,0.00009031,0.00021140,-0.0000 6904,0.00021028,-0.00228146,-0.00153466,-0.00017935,0.00005330,0.00013 217,-0.00003425,-0.00117270,0.00669172,-0.01503219,0.00486860,0.002595 44,-0.00153344,0.00950938,-0.05048761,0.04607110,0.01171805,-0.0050095 1,0.01636147,-0.02352231,0.04815933,0.00004768,-0.00011381,-0.00046026 ,0.00015194,-0.00025780,-0.00006187,0.00017274,-0.00018036,0.00060191, 0.00076453,-0.00052766,-0.00043838,-0.00009157,0.00008773,-0.00007896, -0.00265560,-0.00228382,-0.04193463,0.00008578,-0.00146701,-0.00211239 ,-0.04735403,0.04454870,-0.19815963,-0.00551247,0.00581985,-0.00407102 ,0.05439102,-0.04562584,0.24671542||0.00000893,-0.00000764,0.00003557, 0.00000365,-0.00000662,-0.00001479,-0.00000894,0.00000915,-0.00002305, -0.00000345,0.00001497,0.00008724,0.00002419,-0.00004231,-0.00008514,0 .00001388,-0.00000809,0.00008711,-0.00003435,0.00003560,-0.00008471,-0 .00000466,0.00001045,0.00003567,-0.00000542,0.00000546,-0.00001473,0.0 0000617,-0.00001097,-0.00002316|||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 12:03:49 2017.