Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Butadiene_Optimise_Freq_Minimise_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.87273 -1.07273 0. H -4.33956 -2.00043 0. H -5.94273 -1.07273 0. C -4.19745 0.10225 0. H -4.73062 1.02995 0. C -2.65745 0.10225 0. H -2.18343 0.91583 0. C -1.8901 -1.23295 0. H -2.42876 -2.15747 0. H -0.94851 -1.23855 0. 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) 0.9416 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 0.9416 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) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(4,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 119.8865 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.2269 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 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) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.872728 -1.072727 0.000000 2 1 0 -4.339564 -2.000432 0.000000 3 1 0 -5.942728 -1.072727 0.000000 4 6 0 -4.197453 0.102250 0.000000 5 1 0 -4.730617 1.029955 0.000000 6 6 0 -2.657453 0.102250 0.000000 7 1 0 -2.183427 0.915828 0.000000 8 6 0 -1.890096 -1.232951 0.000000 9 1 0 -2.428762 -2.157472 0.000000 10 1 0 -0.948513 -1.238546 0.000000 --------------------------------------------------------------------- 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 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.344651 3.626776 4.252845 2.172144 2.549745 8 C 2.986932 2.566889 4.055798 2.665832 3.631708 9 H 2.673881 1.917244 3.677584 2.869601 3.931695 10 H 3.927717 3.475586 4.996967 3.514733 4.410262 6 7 8 9 10 6 C 0.000000 7 H 0.941600 0.000000 8 C 1.540000 2.168709 0.000000 9 H 2.271265 3.083077 1.070000 0.000000 10 H 2.172144 2.483212 0.941600 1.742287 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602446 -1.424885 0.000000 2 1 0 0.444342 -1.646548 0.000000 3 1 0 -1.316230 -2.222013 0.000000 4 6 0 -1.027314 -0.138007 0.000000 5 1 0 -2.074102 0.083657 0.000000 6 6 0 0.000000 1.009262 0.000000 7 1 0 -0.289883 1.905130 0.000000 8 6 0 1.506592 0.690232 0.000000 9 1 0 1.836004 -0.327799 0.000000 10 1 0 2.138878 1.387961 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4906449 5.8991436 4.4113193 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1958266404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 17 Cut=1.00D-07 Err=1.82D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.108205031285 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.01498 -0.92224 -0.82112 -0.69770 -0.62383 Alpha occ. eigenvalues -- -0.54098 -0.51795 -0.47524 -0.45399 -0.41736 Alpha occ. eigenvalues -- -0.33424 Alpha virt. eigenvalues -- -0.00790 0.05470 0.14668 0.15717 0.19965 Alpha virt. eigenvalues -- 0.21285 0.22325 0.23101 0.24005 0.25925 Alpha virt. eigenvalues -- 0.26523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319674 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845364 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122848 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859102 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.088046 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 0.882541 0.000000 0.000000 0.000000 8 C 0.000000 4.304516 0.000000 0.000000 9 H 0.000000 0.000000 0.854183 0.000000 10 H 0.000000 0.000000 0.000000 0.872612 Mulliken charges: 1 1 C -0.319674 2 H 0.154636 3 H 0.148886 4 C -0.122848 5 H 0.140898 6 C -0.088046 7 H 0.117459 8 C -0.304516 9 H 0.145817 10 H 0.127388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016151 4 C 0.018049 6 C 0.029413 8 C -0.031311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2205 Y= -0.1764 Z= 0.0000 Tot= 0.2824 N-N= 7.019582664044D+01 E-N=-1.134568936187D+02 KE=-1.307911388384D+01 Symmetry A' KE=-1.165563142865D+01 Symmetry A" KE=-1.423482455188D+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 0.014544453 0.031653769 0.000000000 2 1 -0.004035720 -0.008417147 0.000000000 3 1 -0.004416039 -0.006653979 0.000000000 4 6 0.043382634 -0.034541221 0.000000000 5 1 0.004334051 0.009378782 0.000000000 6 6 -0.013777653 -0.189557175 0.000000000 7 1 0.035854524 0.062400864 0.000000000 8 6 -0.142932329 0.134259887 0.000000000 9 1 -0.002444845 0.001218058 0.000000000 10 1 0.069490926 0.000258161 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.189557175 RMS 0.054509740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155497992 RMS 0.033932978 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 0.00237 0.00237 0.00237 0.01463 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 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.59627 0.59627 RFO step: Lambda=-8.94675557D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.05658195 RMS(Int)= 0.01113905 Iteration 2 RMS(Cart)= 0.01513894 RMS(Int)= 0.00002578 Iteration 3 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.05D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00529 0.00000 0.00728 0.00728 2.02929 R2 2.02201 0.00442 0.00000 0.00608 0.00608 2.02809 R3 2.56096 -0.01741 0.00000 -0.01761 -0.01761 2.54335 R4 2.02201 0.00597 0.00000 0.00822 0.00822 2.03023 R5 2.91018 -0.05381 0.00000 -0.09133 -0.09133 2.81885 R6 1.77937 0.07197 0.00000 0.06674 0.06674 1.84610 R7 2.91018 -0.15550 0.00000 -0.26393 -0.26393 2.64625 R8 2.02201 0.00018 0.00000 0.00025 0.00025 2.02225 R9 1.77937 0.06949 0.00000 0.06444 0.06444 1.84381 A1 2.09241 -0.00967 0.00000 -0.02465 -0.02465 2.06777 A2 2.09836 0.00589 0.00000 0.01500 0.01500 2.11336 A3 2.09241 0.00378 0.00000 0.00965 0.00965 2.10206 A4 2.09836 0.00244 0.00000 0.00922 0.00922 2.10758 A5 2.09241 0.01217 0.00000 0.02501 0.02501 2.11743 A6 2.09241 -0.01461 0.00000 -0.03423 -0.03423 2.05818 A7 2.09836 -0.00086 0.00000 -0.00196 -0.00196 2.09639 A8 2.09241 0.00095 0.00000 0.00195 0.00195 2.09437 A9 2.09241 -0.00009 0.00000 0.00001 0.00001 2.09242 A10 2.09241 -0.00328 0.00000 -0.00835 -0.00835 2.08406 A11 2.09836 0.00104 0.00000 0.00265 0.00265 2.10101 A12 2.09241 0.00224 0.00000 0.00570 0.00570 2.09811 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.155498 0.000450 NO RMS Force 0.033933 0.000300 NO Maximum Displacement 0.158800 0.001800 NO RMS Displacement 0.070369 0.001200 NO Predicted change in Energy=-4.282994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.850501 -1.091532 0.000000 2 1 0 -4.356473 -2.044997 0.000000 3 1 0 -5.923527 -1.071233 0.000000 4 6 0 -4.146820 0.055737 0.000000 5 1 0 -4.646584 1.006773 0.000000 6 6 0 -2.655160 0.050441 0.000000 7 1 0 -2.162015 0.893752 0.000000 8 6 0 -1.959336 -1.164781 0.000000 9 1 0 -2.507239 -2.084009 0.000000 10 1 0 -0.983687 -1.174725 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073853 0.000000 3 H 1.073218 1.844959 0.000000 4 C 1.345881 2.111171 2.103985 0.000000 5 H 2.108190 3.065529 2.438995 1.074352 0.000000 6 C 2.474596 2.699135 3.455485 1.491669 2.209149 7 H 3.342052 3.667683 4.243836 2.154465 2.487138 8 C 2.892093 2.553635 3.965295 2.504945 3.454989 9 H 2.544777 1.849646 3.563249 2.695689 3.758953 10 H 3.867709 3.483255 4.940925 3.394032 4.263302 6 7 8 9 10 6 C 0.000000 7 H 0.976916 0.000000 8 C 1.400334 2.068486 0.000000 9 H 2.139570 2.997706 1.070130 0.000000 10 H 2.072403 2.380558 0.975700 1.774263 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328700 -0.759523 0.000000 2 1 0 1.729612 0.236685 0.000000 3 1 0 2.012852 -1.586403 0.000000 4 6 0 0.000000 -0.973887 0.000000 5 1 0 -0.395331 -1.972859 0.000000 6 6 0 -0.968452 0.160652 0.000000 7 1 0 -1.929411 -0.015194 0.000000 8 6 0 -0.500614 1.480525 0.000000 9 1 0 0.553610 1.664343 0.000000 10 1 0 -1.129135 2.226817 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0226414 6.2635982 4.7120562 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2022037885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.750263 0.000000 0.000000 -0.661139 Ang= -82.77 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 8 Cut=1.00D-07 Err=1.86D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.657661025737E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0050 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 0.004828587 0.019220322 0.000000000 2 1 -0.003943941 -0.006474917 0.000000000 3 1 -0.003360212 -0.005587896 0.000000000 4 6 0.014928718 -0.016310523 0.000000000 5 1 0.000415250 0.007999546 0.000000000 6 6 -0.015763248 -0.102367110 0.000000000 7 1 0.025503462 0.054156298 0.000000000 8 6 -0.079477183 0.063967146 0.000000000 9 1 0.001482254 -0.007726782 0.000000000 10 1 0.055386313 -0.006876085 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.102367110 RMS 0.031060090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059623844 RMS 0.017917531 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= -4.24D-02 DEPred=-4.28D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.91D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01493 Eigenvalues --- 0.02681 0.02681 0.15385 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.20720 0.22025 Eigenvalues --- 0.28322 0.35629 0.37214 0.37230 0.37230 Eigenvalues --- 0.40182 0.53107 0.57561 0.59673 RFO step: Lambda=-1.37027724D-02 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.47054. Iteration 1 RMS(Cart)= 0.10163426 RMS(Int)= 0.00376568 Iteration 2 RMS(Cart)= 0.00414184 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02929 0.00393 0.00343 0.00874 0.01217 2.04145 R2 2.02809 0.00325 0.00286 0.00718 0.01004 2.03813 R3 2.54335 -0.00481 -0.00829 0.00006 -0.00822 2.53512 R4 2.03023 0.00689 0.00387 0.01914 0.02301 2.05324 R5 2.81885 -0.01287 -0.04298 0.02530 -0.01767 2.80117 R6 1.84610 0.05962 0.03140 0.09639 0.12780 1.97390 R7 2.64625 -0.05407 -0.12419 -0.00952 -0.13371 2.51254 R8 2.02225 0.00588 0.00012 0.02208 0.02220 2.04445 R9 1.84381 0.05545 0.03032 0.08799 0.11832 1.96212 A1 2.06777 -0.00820 -0.01160 -0.03597 -0.04756 2.02020 A2 2.11336 0.00495 0.00706 0.02151 0.02857 2.14192 A3 2.10206 0.00326 0.00454 0.01446 0.01900 2.12106 A4 2.10758 -0.00276 0.00434 -0.02361 -0.01927 2.08831 A5 2.11743 0.01382 0.01177 0.05869 0.07046 2.18789 A6 2.05818 -0.01106 -0.01611 -0.03509 -0.05120 2.00698 A7 2.09639 -0.01053 -0.00092 -0.07415 -0.07508 2.02132 A8 2.09437 0.01123 0.00092 0.06815 0.06907 2.16344 A9 2.09242 -0.00070 0.00000 0.00600 0.00600 2.09843 A10 2.08406 0.00317 -0.00393 0.03796 0.03403 2.11809 A11 2.10101 0.00423 0.00125 0.03210 0.03335 2.13436 A12 2.09811 -0.00740 0.00268 -0.07006 -0.06738 2.03073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059624 0.000450 NO RMS Force 0.017918 0.000300 NO Maximum Displacement 0.324820 0.001800 NO RMS Displacement 0.100983 0.001200 NO Predicted change in Energy=-1.647211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.921678 -1.086798 0.000000 2 1 0 -4.528361 -2.092944 0.000000 3 1 0 -5.997033 -1.004097 0.000000 4 6 0 -4.134558 -0.000454 0.000000 5 1 0 -4.583806 0.988849 0.000000 6 6 0 -2.652314 -0.015166 0.000000 7 1 0 -2.188172 0.920592 0.000000 8 6 0 -1.920653 -1.125324 0.000000 9 1 0 -2.382231 -2.103794 0.000000 10 1 0 -0.882534 -1.105435 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080291 0.000000 3 H 1.078531 1.828275 0.000000 4 C 1.341529 2.129224 2.115682 0.000000 5 H 2.102967 3.082292 2.443163 1.086529 0.000000 6 C 2.509663 2.799413 3.487855 1.482318 2.176858 7 H 3.391411 3.815479 4.267534 2.153310 2.396606 8 C 3.001272 2.781443 4.078182 2.483286 3.400310 9 H 2.735520 2.146157 3.778376 2.737643 3.796232 10 H 4.039187 3.777198 5.115503 3.434624 4.252698 6 7 8 9 10 6 C 0.000000 7 H 1.044543 0.000000 8 C 1.329578 2.063332 0.000000 9 H 2.106018 3.030606 1.081877 0.000000 10 H 2.078655 2.410285 1.038310 1.801613 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339227 -0.855917 0.000000 2 1 0 1.868992 0.085559 0.000000 3 1 0 1.956068 -1.740640 0.000000 4 6 0 0.000000 -0.934472 0.000000 5 1 0 -0.481316 -1.908576 0.000000 6 6 0 -0.927087 0.222151 0.000000 7 1 0 -1.945264 -0.011057 0.000000 8 6 0 -0.531033 1.491370 0.000000 9 1 0 0.518581 1.753606 0.000000 10 1 0 -1.203706 2.282317 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7461321 5.9015146 4.5945371 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9168367707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000000 0.000000 0.011557 Ang= 1.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=5.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.497232027990E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007844060 0.008298901 0.000000000 2 1 -0.002472046 -0.000746354 0.000000000 3 1 -0.000825176 -0.002818727 0.000000000 4 6 0.003260174 -0.007130062 0.000000000 5 1 0.000319433 0.003882830 0.000000000 6 6 -0.025629606 -0.011521715 0.000000000 7 1 0.008657647 0.024823230 0.000000000 8 6 -0.016812883 -0.008072187 0.000000000 9 1 0.003203639 -0.003144129 0.000000000 10 1 0.022454758 -0.003571786 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025629606 RMS 0.009288111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026085000 RMS 0.007174693 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= -1.60D-02 DEPred=-1.65D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 8.4853D-01 8.4059D-01 Trust test= 9.74D-01 RLast= 2.80D-01 DXMaxT set to 8.41D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01510 Eigenvalues --- 0.02681 0.02681 0.14400 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16102 0.21636 0.22070 Eigenvalues --- 0.29127 0.35189 0.37217 0.37230 0.37269 Eigenvalues --- 0.39467 0.54247 0.59574 0.71612 RFO step: Lambda=-3.91074198D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.23132. Iteration 1 RMS(Cart)= 0.02869248 RMS(Int)= 0.00043167 Iteration 2 RMS(Cart)= 0.00051574 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.60D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04145 -0.00020 0.00281 -0.00100 0.00181 2.04327 R2 2.03813 0.00061 0.00232 0.00159 0.00391 2.04204 R3 2.53512 -0.00650 -0.00190 -0.01606 -0.01796 2.51716 R4 2.05324 0.00340 0.00532 0.00890 0.01422 2.06747 R5 2.80117 -0.00811 -0.00409 -0.04466 -0.04875 2.75243 R6 1.97390 0.02609 0.02956 0.04675 0.07632 2.05022 R7 2.51254 0.01722 -0.03093 0.04583 0.01490 2.52744 R8 2.04445 0.00148 0.00514 0.00170 0.00684 2.05129 R9 1.96212 0.02238 0.02737 0.04034 0.06771 2.02983 A1 2.02020 -0.00370 -0.01100 -0.02209 -0.03309 1.98711 A2 2.14192 0.00155 0.00661 0.00851 0.01512 2.15704 A3 2.12106 0.00215 0.00439 0.01358 0.01798 2.13904 A4 2.08831 0.00226 -0.00446 0.01888 0.01443 2.10274 A5 2.18789 -0.00063 0.01630 -0.00967 0.00663 2.19452 A6 2.00698 -0.00163 -0.01184 -0.00921 -0.02105 1.98593 A7 2.02132 -0.00395 -0.01737 -0.01590 -0.03327 1.98805 A8 2.16344 0.00144 0.01598 -0.00204 0.01394 2.17738 A9 2.09843 0.00251 0.00139 0.01794 0.01933 2.11775 A10 2.11809 0.00316 0.00787 0.01627 0.02414 2.14223 A11 2.13436 0.00235 0.00771 0.01192 0.01963 2.15399 A12 2.03073 -0.00551 -0.01559 -0.02819 -0.04377 1.98696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026085 0.000450 NO RMS Force 0.007175 0.000300 NO Maximum Displacement 0.079621 0.001800 NO RMS Displacement 0.028883 0.001200 NO Predicted change in Energy=-2.652148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.921801 -1.077888 0.000000 2 1 0 -4.552310 -2.094048 0.000000 3 1 0 -5.999935 -1.004939 0.000000 4 6 0 -4.130816 -0.006144 0.000000 5 1 0 -4.559937 1.000242 0.000000 6 6 0 -2.674399 -0.023739 0.000000 7 1 0 -2.222781 0.962725 0.000000 8 6 0 -1.925291 -1.131728 0.000000 9 1 0 -2.352854 -2.129471 0.000000 10 1 0 -0.851219 -1.119583 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081251 0.000000 3 H 1.080599 1.811568 0.000000 4 C 1.332026 2.130024 2.119244 0.000000 5 H 2.109401 3.094300 2.468673 1.094055 0.000000 6 C 2.482346 2.795126 3.467267 1.456523 2.145644 7 H 3.383609 3.843250 4.258943 2.139931 2.337457 8 C 2.996994 2.797729 4.076616 2.476142 3.389197 9 H 2.775845 2.199741 3.816513 2.769416 3.829663 10 H 4.070796 3.827226 5.149992 3.463453 4.271797 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 C 1.337462 2.115475 0.000000 9 H 2.130140 3.094930 1.085495 0.000000 10 H 2.127173 2.493429 1.074141 1.809635 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330233 -0.857158 0.000000 2 1 0 1.880907 0.073360 0.000000 3 1 0 1.958207 -1.736558 0.000000 4 6 0 0.000000 -0.926235 0.000000 5 1 0 -0.505272 -1.896626 0.000000 6 6 0 -0.910860 0.210336 0.000000 7 1 0 -1.959784 -0.066845 0.000000 8 6 0 -0.530190 1.492480 0.000000 9 1 0 0.512180 1.795408 0.000000 10 1 0 -1.221338 2.314728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7159169 5.9332891 4.6122771 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8500946228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000405 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 1 Cut=1.00D-07 Err=1.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.472100586570E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-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 -0.003110158 -0.003375877 0.000000000 2 1 -0.000851236 -0.000134062 0.000000000 3 1 -0.000185460 -0.001088847 0.000000000 4 6 -0.005802723 0.004534601 0.000000000 5 1 -0.001535347 0.000823470 0.000000000 6 6 0.007227741 -0.005786108 0.000000000 7 1 0.003924583 0.003782479 0.000000000 8 6 -0.004092849 0.000175079 0.000000000 9 1 0.001897148 0.001266768 0.000000000 10 1 0.002528300 -0.000197503 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007227741 RMS 0.002733422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011493257 RMS 0.002640064 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.51D-03 DEPred=-2.65D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4137D+00 4.2952D-01 Trust test= 9.48D-01 RLast= 1.43D-01 DXMaxT set to 8.41D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01532 Eigenvalues --- 0.02681 0.02681 0.13121 0.16000 0.16000 Eigenvalues --- 0.16008 0.16100 0.16547 0.21221 0.22189 Eigenvalues --- 0.30101 0.35843 0.37223 0.37232 0.37579 Eigenvalues --- 0.38788 0.56753 0.59713 0.70827 RFO step: Lambda=-7.11346522D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01839. Iteration 1 RMS(Cart)= 0.01975743 RMS(Int)= 0.00006973 Iteration 2 RMS(Cart)= 0.00007402 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.35D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04327 -0.00016 -0.00003 0.00006 0.00003 2.04330 R2 2.04204 0.00011 -0.00007 0.00111 0.00104 2.04308 R3 2.51716 0.00616 0.00033 0.00809 0.00842 2.52558 R4 2.06747 0.00136 -0.00026 0.00621 0.00595 2.07342 R5 2.75243 0.01149 0.00090 0.03018 0.03108 2.78351 R6 2.05022 0.00507 -0.00140 0.02301 0.02161 2.07182 R7 2.52744 -0.00084 -0.00027 -0.00799 -0.00826 2.51918 R8 2.05129 -0.00191 -0.00013 -0.00407 -0.00419 2.04710 R9 2.02983 0.00253 -0.00125 0.01724 0.01599 2.04583 A1 1.98711 -0.00132 0.00061 -0.01415 -0.01354 1.97357 A2 2.15704 0.00040 -0.00028 0.00528 0.00500 2.16204 A3 2.13904 0.00092 -0.00033 0.00887 0.00854 2.14757 A4 2.10274 -0.00109 -0.00027 -0.00439 -0.00465 2.09809 A5 2.19452 -0.00008 -0.00012 0.00131 0.00119 2.19570 A6 1.98593 0.00117 0.00039 0.00308 0.00346 1.98940 A7 1.98805 0.00121 0.00061 0.00373 0.00434 1.99239 A8 2.17738 0.00167 -0.00026 0.00988 0.00963 2.18701 A9 2.11775 -0.00288 -0.00036 -0.01361 -0.01397 2.10379 A10 2.14223 0.00155 -0.00044 0.01335 0.01291 2.15514 A11 2.15399 -0.00055 -0.00036 -0.00027 -0.00063 2.15336 A12 1.98696 -0.00100 0.00081 -0.01308 -0.01228 1.97468 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011493 0.000450 NO RMS Force 0.002640 0.000300 NO Maximum Displacement 0.055180 0.001800 NO RMS Displacement 0.019763 0.001200 NO Predicted change in Energy=-3.577351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.939915 -1.076574 0.000000 2 1 0 -4.581189 -2.096599 0.000000 3 1 0 -6.018809 -1.006779 0.000000 4 6 0 -4.140300 -0.005689 0.000000 5 1 0 -4.569722 1.003992 0.000000 6 6 0 -2.667531 -0.029948 0.000000 7 1 0 -2.202468 0.962890 0.000000 8 6 0 -1.915099 -1.130391 0.000000 9 1 0 -2.323654 -2.133671 0.000000 10 1 0 -0.832655 -1.111803 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081266 0.000000 3 H 1.081149 1.804012 0.000000 4 C 1.336480 2.136887 2.128609 0.000000 5 H 2.113243 3.100612 2.478518 1.097205 0.000000 6 C 2.501830 2.816581 3.490739 1.472969 2.165032 7 H 3.413653 3.875407 4.294654 2.166412 2.367611 8 C 3.025294 2.835770 4.105571 2.493286 3.406261 9 H 2.821751 2.257839 3.863167 2.797948 3.858724 10 H 4.107411 3.875736 5.187217 3.487694 4.294446 6 7 8 9 10 6 C 0.000000 7 H 1.096362 0.000000 8 C 1.333090 2.112914 0.000000 9 H 2.131643 3.098931 1.083276 0.000000 10 H 2.130066 2.486109 1.082604 1.807565 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335309 -0.876915 0.000000 2 1 0 1.899914 0.045232 0.000000 3 1 0 1.962286 -1.757701 0.000000 4 6 0 0.000000 -0.932833 0.000000 5 1 0 -0.511953 -1.903278 0.000000 6 6 0 -0.910945 0.224672 0.000000 7 1 0 -1.974524 -0.041432 0.000000 8 6 0 -0.532519 1.502922 0.000000 9 1 0 0.503484 1.819442 0.000000 10 1 0 -1.230282 2.330665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7863125 5.8166346 4.5448493 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6287325844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002462 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=6.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469648587595E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.001874860 0.001168647 0.000000000 2 1 0.000046287 0.000444356 0.000000000 3 1 0.000518932 0.000108700 0.000000000 4 6 0.001080329 0.000131819 0.000000000 5 1 0.000473058 -0.001197527 0.000000000 6 6 -0.004119583 0.002371193 0.000000000 7 1 -0.000462372 -0.000890206 0.000000000 8 6 0.001168215 -0.003137572 0.000000000 9 1 0.000739908 0.000803311 0.000000000 10 1 -0.001319633 0.000197279 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004119583 RMS 0.001238088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003982120 RMS 0.001091424 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.45D-04 DEPred=-3.58D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 1.4137D+00 1.5937D-01 Trust test= 6.85D-01 RLast= 5.31D-02 DXMaxT set to 8.41D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01527 Eigenvalues --- 0.02681 0.02681 0.12737 0.16000 0.16004 Eigenvalues --- 0.16045 0.16133 0.16308 0.21214 0.22369 Eigenvalues --- 0.32553 0.36793 0.37215 0.37232 0.37478 Eigenvalues --- 0.40737 0.59569 0.63432 0.68795 RFO step: Lambda=-3.24104979D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.23602. Iteration 1 RMS(Cart)= 0.00659803 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.20D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04330 -0.00040 -0.00001 -0.00088 -0.00088 2.04241 R2 2.04308 -0.00051 -0.00025 -0.00091 -0.00115 2.04192 R3 2.52558 -0.00284 -0.00199 -0.00098 -0.00297 2.52261 R4 2.07342 -0.00129 -0.00140 -0.00159 -0.00299 2.07043 R5 2.78351 -0.00398 -0.00734 -0.00055 -0.00789 2.77562 R6 2.07182 -0.00100 -0.00510 0.00142 -0.00368 2.06814 R7 2.51918 0.00210 0.00195 0.00196 0.00391 2.52308 R8 2.04710 -0.00102 0.00099 -0.00348 -0.00249 2.04461 R9 2.04583 -0.00132 -0.00377 -0.00014 -0.00392 2.04191 A1 1.97357 0.00023 0.00319 -0.00137 0.00182 1.97539 A2 2.16204 -0.00016 -0.00118 0.00007 -0.00111 2.16093 A3 2.14757 -0.00006 -0.00201 0.00130 -0.00071 2.14686 A4 2.09809 0.00079 0.00110 0.00096 0.00206 2.10015 A5 2.19570 -0.00165 -0.00028 -0.00546 -0.00574 2.18996 A6 1.98940 0.00086 -0.00082 0.00450 0.00368 1.99307 A7 1.99239 0.00014 -0.00102 0.00283 0.00181 1.99420 A8 2.18701 -0.00036 -0.00227 0.00080 -0.00147 2.18554 A9 2.10379 0.00022 0.00330 -0.00364 -0.00034 2.10345 A10 2.15514 0.00067 -0.00305 0.00555 0.00250 2.15764 A11 2.15336 -0.00056 0.00015 -0.00357 -0.00342 2.14994 A12 1.97468 -0.00011 0.00290 -0.00198 0.00092 1.97560 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003982 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.021881 0.001800 NO RMS Displacement 0.006602 0.001200 NO Predicted change in Energy=-4.126159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.933743 -1.075443 0.000000 2 1 0 -4.569610 -2.093055 0.000000 3 1 0 -6.012274 -1.009610 0.000000 4 6 0 -4.139728 -0.002355 0.000000 5 1 0 -4.570838 1.004886 0.000000 6 6 0 -2.671167 -0.028586 0.000000 7 1 0 -2.203764 0.960997 0.000000 8 6 0 -1.920721 -1.132885 0.000000 9 1 0 -2.329135 -2.134802 0.000000 10 1 0 -0.840361 -1.113722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080799 0.000000 3 H 1.080538 1.804198 0.000000 4 C 1.334908 2.134438 2.126262 0.000000 5 H 2.111746 3.097941 2.477081 1.095623 0.000000 6 C 2.493022 2.804659 3.482154 1.468795 2.162594 7 H 3.405859 3.863219 4.288128 2.162407 2.367480 8 C 3.013570 2.817541 4.093409 2.490400 3.404877 9 H 2.811801 2.240864 3.851177 2.797423 3.857832 10 H 4.093562 3.855696 5.172961 3.481517 4.290100 6 7 8 9 10 6 C 0.000000 7 H 1.094414 0.000000 8 C 1.335158 2.112926 0.000000 9 H 2.133806 3.098337 1.081961 0.000000 10 H 2.128232 2.482605 1.080530 1.805285 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333294 -0.868201 0.000000 2 1 0 1.889857 0.058278 0.000000 3 1 0 1.965725 -1.744324 0.000000 4 6 0 0.000000 -0.933823 0.000000 5 1 0 -0.506104 -1.905547 0.000000 6 6 0 -0.910196 0.218958 0.000000 7 1 0 -1.971942 -0.046439 0.000000 8 6 0 -0.531336 1.499236 0.000000 9 1 0 0.502576 1.818085 0.000000 10 1 0 -1.230686 2.322921 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7237687 5.8579019 4.5669742 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6935145123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001303 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=2.23D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469178799438E-01 A.U. after 11 cycles NFock= 10 Conv=0.19D-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 -0.000042476 -0.000353320 0.000000000 2 1 -0.000049585 0.000020105 0.000000000 3 1 0.000071685 -0.000072067 0.000000000 4 6 0.000228536 0.001037471 0.000000000 5 1 0.000117658 -0.000382068 0.000000000 6 6 -0.000423917 -0.000105791 0.000000000 7 1 0.000147141 -0.000040573 0.000000000 8 6 -0.000212564 -0.000579433 0.000000000 9 1 0.000383932 0.000407278 0.000000000 10 1 -0.000220410 0.000068399 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037471 RMS 0.000282246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522072 RMS 0.000194636 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 Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.70D-05 DEPred=-4.13D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.4137D+00 4.3742D-02 Trust test= 1.14D+00 RLast= 1.46D-02 DXMaxT set to 8.41D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01527 Eigenvalues --- 0.02681 0.02681 0.12593 0.14803 0.16000 Eigenvalues --- 0.16005 0.16110 0.16153 0.20588 0.21514 Eigenvalues --- 0.32037 0.35387 0.36899 0.37232 0.37427 Eigenvalues --- 0.38789 0.59378 0.65903 0.72144 RFO step: Lambda=-4.68377509D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.14270. Iteration 1 RMS(Cart)= 0.00172375 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04241 -0.00004 -0.00013 -0.00004 -0.00017 2.04225 R2 2.04192 -0.00008 -0.00016 -0.00013 -0.00029 2.04163 R3 2.52261 0.00034 -0.00042 0.00119 0.00077 2.52338 R4 2.07043 -0.00040 -0.00043 -0.00091 -0.00134 2.06909 R5 2.77562 -0.00032 -0.00113 -0.00002 -0.00115 2.77447 R6 2.06814 0.00003 -0.00053 0.00069 0.00017 2.06831 R7 2.52308 0.00006 0.00056 -0.00016 0.00040 2.52348 R8 2.04461 -0.00052 -0.00035 -0.00154 -0.00189 2.04272 R9 2.04191 -0.00022 -0.00056 0.00012 -0.00044 2.04147 A1 1.97539 -0.00007 0.00026 -0.00095 -0.00069 1.97470 A2 2.16093 0.00001 -0.00016 0.00026 0.00010 2.16103 A3 2.14686 0.00006 -0.00010 0.00070 0.00060 2.14746 A4 2.10015 0.00018 0.00029 0.00062 0.00092 2.10106 A5 2.18996 -0.00044 -0.00082 -0.00188 -0.00270 2.18727 A6 1.99307 0.00027 0.00052 0.00126 0.00178 1.99486 A7 1.99420 0.00010 0.00026 0.00079 0.00105 1.99525 A8 2.18554 0.00010 -0.00021 0.00087 0.00066 2.18619 A9 2.10345 -0.00021 -0.00005 -0.00166 -0.00171 2.10174 A10 2.15764 0.00032 0.00036 0.00241 0.00277 2.16041 A11 2.14994 -0.00024 -0.00049 -0.00147 -0.00195 2.14799 A12 1.97560 -0.00009 0.00013 -0.00095 -0.00082 1.97478 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.003804 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-3.106147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.932960 -1.075005 0.000000 2 1 0 -4.567597 -2.092082 0.000000 3 1 0 -6.011461 -1.011265 0.000000 4 6 0 -4.140138 -0.000531 0.000000 5 1 0 -4.571392 1.005878 0.000000 6 6 0 -2.672222 -0.028754 0.000000 7 1 0 -2.202392 0.959778 0.000000 8 6 0 -1.922438 -1.133757 0.000000 9 1 0 -2.328406 -2.135587 0.000000 10 1 0 -0.842334 -1.113249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080710 0.000000 3 H 1.080383 1.803582 0.000000 4 C 1.335313 2.134784 2.126836 0.000000 5 H 2.112062 3.097962 2.478440 1.094915 0.000000 6 C 2.491099 2.801743 3.480782 1.468187 2.162708 7 H 3.405341 3.861094 4.288825 2.162650 2.369449 8 C 3.011095 2.813406 4.090857 2.490461 3.405142 9 H 2.812212 2.239613 3.850843 2.800149 3.860024 10 H 4.090805 3.851713 5.170133 3.480467 4.289123 6 7 8 9 10 6 C 0.000000 7 H 1.094503 0.000000 8 C 1.335368 2.112170 0.000000 9 H 2.134703 3.097929 1.080960 0.000000 10 H 2.127116 2.479355 1.080299 1.803770 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 -0.865657 0.000000 2 1 0 1.887652 0.062174 0.000000 3 1 0 1.968716 -1.739585 0.000000 4 6 0 0.000000 -0.934857 0.000000 5 1 0 -0.504074 -1.906840 0.000000 6 6 0 -0.909784 0.217474 0.000000 7 1 0 -1.971903 -0.046796 0.000000 8 6 0 -0.531668 1.498191 0.000000 9 1 0 0.500200 1.820254 0.000000 10 1 0 -1.232990 2.319891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7004523 5.8655879 4.5705089 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7018246955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000555 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=1.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469143788473E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-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 0.000021069 0.000035419 0.000000000 2 1 0.000003462 -0.000003615 0.000000000 3 1 0.000013517 -0.000001176 0.000000000 4 6 -0.000190576 0.000173427 0.000000000 5 1 0.000024749 -0.000136035 0.000000000 6 6 0.000100003 -0.000163171 0.000000000 7 1 0.000051073 0.000008283 0.000000000 8 6 -0.000090145 -0.000016627 0.000000000 9 1 0.000064152 0.000084458 0.000000000 10 1 0.000002698 0.000019036 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190576 RMS 0.000069939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134786 RMS 0.000049241 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -3.50D-06 DEPred=-3.11D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-03 DXNew= 1.4137D+00 1.8134D-02 Trust test= 1.13D+00 RLast= 6.04D-03 DXMaxT set to 8.41D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.10984 0.14216 0.16000 Eigenvalues --- 0.16005 0.16138 0.16156 0.19976 0.21763 Eigenvalues --- 0.31680 0.34619 0.37222 0.37239 0.37886 Eigenvalues --- 0.41607 0.59390 0.65536 0.70622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.64190416D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15080 -0.15080 Iteration 1 RMS(Cart)= 0.00043427 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.17D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 -0.00003 0.00001 -0.00001 2.04224 R2 2.04163 -0.00001 -0.00004 -0.00003 -0.00007 2.04156 R3 2.52338 -0.00005 0.00012 -0.00025 -0.00013 2.52324 R4 2.06909 -0.00013 -0.00020 -0.00030 -0.00051 2.06858 R5 2.77447 0.00013 -0.00017 0.00045 0.00028 2.77475 R6 2.06831 0.00003 0.00003 0.00016 0.00019 2.06850 R7 2.52348 -0.00008 0.00006 -0.00019 -0.00013 2.52335 R8 2.04272 -0.00010 -0.00029 -0.00018 -0.00046 2.04226 R9 2.04147 0.00000 -0.00007 0.00013 0.00007 2.04154 A1 1.97470 0.00000 -0.00010 0.00002 -0.00008 1.97462 A2 2.16103 0.00000 0.00001 -0.00002 0.00000 2.16103 A3 2.14746 0.00000 0.00009 0.00000 0.00009 2.14754 A4 2.10106 -0.00001 0.00014 -0.00013 0.00000 2.10107 A5 2.18727 -0.00005 -0.00041 -0.00009 -0.00049 2.18677 A6 1.99486 0.00005 0.00027 0.00022 0.00049 1.99535 A7 1.99525 0.00000 0.00016 -0.00003 0.00013 1.99538 A8 2.18619 0.00008 0.00010 0.00039 0.00049 2.18668 A9 2.10174 -0.00009 -0.00026 -0.00036 -0.00061 2.10113 A10 2.16041 0.00005 0.00042 0.00023 0.00065 2.16106 A11 2.14799 -0.00004 -0.00029 -0.00016 -0.00045 2.14753 A12 1.97478 -0.00001 -0.00012 -0.00007 -0.00019 1.97459 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.863754D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0402 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.382 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3211 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.2969 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.3194 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2597 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 120.4208 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 123.7826 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 123.0706 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1468 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -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) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.932960 -1.075005 0.000000 2 1 0 -4.567597 -2.092082 0.000000 3 1 0 -6.011461 -1.011265 0.000000 4 6 0 -4.140138 -0.000531 0.000000 5 1 0 -4.571392 1.005878 0.000000 6 6 0 -2.672222 -0.028754 0.000000 7 1 0 -2.202392 0.959778 0.000000 8 6 0 -1.922438 -1.133757 0.000000 9 1 0 -2.328406 -2.135587 0.000000 10 1 0 -0.842334 -1.113249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080710 0.000000 3 H 1.080383 1.803582 0.000000 4 C 1.335313 2.134784 2.126836 0.000000 5 H 2.112062 3.097962 2.478440 1.094915 0.000000 6 C 2.491099 2.801743 3.480782 1.468187 2.162708 7 H 3.405341 3.861094 4.288825 2.162650 2.369449 8 C 3.011095 2.813406 4.090857 2.490461 3.405142 9 H 2.812212 2.239613 3.850843 2.800149 3.860024 10 H 4.090805 3.851713 5.170133 3.480467 4.289123 6 7 8 9 10 6 C 0.000000 7 H 1.094503 0.000000 8 C 1.335368 2.112170 0.000000 9 H 2.134703 3.097929 1.080960 0.000000 10 H 2.127116 2.479355 1.080299 1.803770 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 -0.865657 0.000000 2 1 0 1.887652 0.062174 0.000000 3 1 0 1.968716 -1.739585 0.000000 4 6 0 0.000000 -0.934857 0.000000 5 1 0 -0.504074 -1.906840 0.000000 6 6 0 -0.909784 0.217474 0.000000 7 1 0 -1.971903 -0.046796 0.000000 8 6 0 -0.531668 1.498191 0.000000 9 1 0 0.500200 1.820254 0.000000 10 1 0 -1.232990 2.319891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7004523 5.8655879 4.5705089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03447 -0.94031 -0.80969 -0.67665 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52088 -0.45600 -0.43940 -0.43742 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18987 0.21341 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23002 0.23272 0.23401 Alpha virt. eigenvalues -- 0.24472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848490 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851729 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113754 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113756 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 0.862318 0.000000 0.000000 0.000000 8 C 0.000000 4.323661 0.000000 0.000000 9 H 0.000000 0.000000 0.848464 0.000000 10 H 0.000000 0.000000 0.000000 0.851736 Mulliken charges: 1 1 C -0.323757 2 H 0.151510 3 H 0.148271 4 C -0.113754 5 H 0.137665 6 C -0.113756 7 H 0.137682 8 C -0.323661 9 H 0.151536 10 H 0.148264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 4 C 0.023911 6 C 0.023926 8 C -0.023861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0565 Y= -0.0450 Z= 0.0000 Tot= 0.0723 N-N= 7.070182469549D+01 E-N=-1.145190835580D+02 KE=-1.311498460509D+01 Symmetry A' KE=-1.164029751813D+01 Symmetry A" KE=-1.474687086954D+00 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C4H6|KK3015|19-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-4.9329599729,-1.0750050389,0.0000000007|H,-4 .5675966722,-2.0920815706,0.0000000007|H,-6.011461149,-1.0112648284,0. 0000000007|C,-4.1401383505,-0.0005314213,0.0000000007|H,-4.5713920343, 1.0058781052,0.0000000007|C,-2.6722224515,-0.0287535773,0.0000000007|H ,-2.2023918134,0.959778359,0.0000000007|C,-1.9224381128,-1.1337565457, 0.0000000007|H,-2.3284062894,-2.1355871282,0.0000000007|H,-0.842334133 9,-1.1132491937,0.0000000007||Version=EM64W-G09RevD.01|State=1-A'|HF=0 .0469144|RMSD=9.337e-009|RMSF=6.994e-005|Dipole=0.0004232,0.0284412,0. |PG=CS [SG(C4H6)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:13:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9329599729,-1.0750050389,0.0000000007 H,0,-4.5675966722,-2.0920815706,0.0000000007 H,0,-6.011461149,-1.0112648284,0.0000000007 C,0,-4.1401383505,-0.0005314213,0.0000000007 H,0,-4.5713920343,1.0058781052,0.0000000007 C,0,-2.6722224515,-0.0287535773,0.0000000007 H,0,-2.2023918134,0.959778359,0.0000000007 C,0,-1.9224381128,-1.1337565457,0.0000000007 H,0,-2.3284062894,-2.1355871282,0.0000000007 H,0,-0.8423341339,-1.1132491937,0.0000000007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3354 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.142 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8177 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0402 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.382 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3211 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.2969 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3194 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2597 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.4208 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.7826 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0706 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1468 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 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) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.932960 -1.075005 0.000000 2 1 0 -4.567597 -2.092082 0.000000 3 1 0 -6.011461 -1.011265 0.000000 4 6 0 -4.140138 -0.000531 0.000000 5 1 0 -4.571392 1.005878 0.000000 6 6 0 -2.672222 -0.028754 0.000000 7 1 0 -2.202392 0.959778 0.000000 8 6 0 -1.922438 -1.133757 0.000000 9 1 0 -2.328406 -2.135587 0.000000 10 1 0 -0.842334 -1.113249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080710 0.000000 3 H 1.080383 1.803582 0.000000 4 C 1.335313 2.134784 2.126836 0.000000 5 H 2.112062 3.097962 2.478440 1.094915 0.000000 6 C 2.491099 2.801743 3.480782 1.468187 2.162708 7 H 3.405341 3.861094 4.288825 2.162650 2.369449 8 C 3.011095 2.813406 4.090857 2.490461 3.405142 9 H 2.812212 2.239613 3.850843 2.800149 3.860024 10 H 4.090805 3.851713 5.170133 3.480467 4.289123 6 7 8 9 10 6 C 0.000000 7 H 1.094503 0.000000 8 C 1.335368 2.112170 0.000000 9 H 2.134703 3.097929 1.080960 0.000000 10 H 2.127116 2.479355 1.080299 1.803770 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 -0.865657 0.000000 2 1 0 1.887652 0.062174 0.000000 3 1 0 1.968716 -1.739585 0.000000 4 6 0 0.000000 -0.934857 0.000000 5 1 0 -0.504074 -1.906840 0.000000 6 6 0 -0.909784 0.217474 0.000000 7 1 0 -1.971903 -0.046796 0.000000 8 6 0 -0.531668 1.498191 0.000000 9 1 0 0.500200 1.820254 0.000000 10 1 0 -1.232990 2.319891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7004523 5.8655879 4.5705089 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7018246955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Butadiene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143788472E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.76D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.51D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.69D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.28D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03447 -0.94031 -0.80969 -0.67665 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52088 -0.45600 -0.43940 -0.43742 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18987 0.21341 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23002 0.23272 0.23401 Alpha virt. eigenvalues -- 0.24472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848490 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851729 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113754 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113756 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 0.862318 0.000000 0.000000 0.000000 8 C 0.000000 4.323661 0.000000 0.000000 9 H 0.000000 0.000000 0.848464 0.000000 10 H 0.000000 0.000000 0.000000 0.851736 Mulliken charges: 1 1 C -0.323757 2 H 0.151510 3 H 0.148271 4 C -0.113754 5 H 0.137665 6 C -0.113756 7 H 0.137682 8 C -0.323661 9 H 0.151536 10 H 0.148264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 4 C 0.023911 6 C 0.023926 8 C -0.023861 APT charges: 1 1 C -0.417578 2 H 0.158473 3 H 0.198349 4 C -0.087974 5 H 0.148736 6 C -0.088253 7 H 0.148845 8 C -0.417409 9 H 0.158433 10 H 0.198376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060756 4 C 0.060762 6 C 0.060592 8 C -0.060599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0565 Y= -0.0450 Z= 0.0000 Tot= 0.0723 N-N= 7.070182469549D+01 E-N=-1.145190835649D+02 KE=-1.311498460088D+01 Symmetry A' KE=-1.164029751405D+01 Symmetry A" KE=-1.474687086825D+00 Exact polarizability: 44.245 -6.681 47.449 0.000 0.000 6.698 Approx polarizability: 31.806 -0.121 31.861 0.000 0.000 4.226 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 --- -81.6906 -4.2985 -0.0322 -0.0070 -0.0015 4.9071 Low frequencies --- 14.4763 283.5468 479.5806 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5958783 1.6206555 6.0211560 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -81.6887 283.5468 479.5805 Red. masses -- 1.5054 2.5510 1.1348 Frc consts -- 0.0059 0.1208 0.1538 IR Inten -- 0.0000 0.5846 7.9595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 -0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.13 0.40 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 0.04 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 -0.09 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 0.29 -0.40 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 0.42 0.04 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.3225 680.8291 910.7353 Red. masses -- 2.3540 1.3044 1.5072 Frc consts -- 0.4339 0.3562 0.7366 IR Inten -- 0.1803 0.0001 4.4536 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.00 0.00 -0.01 -0.06 0.11 0.00 2 1 0.45 -0.26 0.00 0.00 0.00 0.40 0.35 -0.19 0.00 3 1 -0.23 -0.28 0.00 0.00 0.00 -0.56 -0.50 -0.25 0.00 4 6 0.07 0.22 0.00 0.00 0.00 0.12 -0.04 0.07 0.00 5 1 0.13 0.16 0.00 0.00 0.00 0.12 0.06 0.01 0.00 6 6 -0.23 -0.02 0.00 0.00 0.00 -0.12 0.06 -0.06 0.00 7 1 -0.18 -0.09 0.00 0.00 0.00 -0.12 0.02 0.06 0.00 8 6 0.01 -0.10 0.00 0.00 0.00 0.01 0.09 -0.09 0.00 9 1 0.15 -0.49 0.00 0.00 0.00 -0.40 -0.10 0.39 0.00 10 1 0.33 0.16 0.00 0.00 0.00 0.56 -0.36 -0.43 0.00 7 8 9 A" A" A" Frequencies -- 937.7931 985.6930 1042.1095 Red. masses -- 1.1601 1.4440 1.3550 Frc consts -- 0.6011 0.8266 0.8670 IR Inten -- 40.4432 0.0028 0.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.49 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.63 0.00 0.00 0.65 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.47 10 11 12 A' A" A' Frequencies -- 1044.0176 1049.0560 1133.1582 Red. masses -- 1.5812 1.3258 1.7284 Frc consts -- 1.0154 0.8597 1.3076 IR Inten -- 28.3587 157.4804 0.2410 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.00 0.00 0.00 -0.11 0.07 0.03 0.00 2 1 -0.36 0.18 0.00 0.00 0.00 0.50 0.31 -0.15 0.00 3 1 0.45 0.23 0.00 0.00 0.00 0.47 0.02 -0.04 0.00 4 6 0.01 0.10 0.00 0.00 0.00 0.03 0.01 -0.17 0.00 5 1 -0.15 0.18 0.00 0.00 0.00 0.05 0.45 -0.37 0.00 6 6 -0.11 0.01 0.00 0.00 0.00 0.03 -0.16 0.05 0.00 7 1 -0.14 0.19 0.00 0.00 0.00 0.05 -0.26 0.53 0.00 8 6 0.10 -0.07 0.00 0.00 0.00 -0.12 0.04 0.06 0.00 9 1 -0.09 0.40 0.00 0.00 0.00 0.52 -0.07 0.34 0.00 10 1 -0.33 -0.38 0.00 0.00 0.00 0.48 -0.04 0.02 0.00 13 14 15 A' A' A' Frequencies -- 1268.7080 1299.6519 1330.9826 Red. masses -- 1.1188 1.2645 1.1003 Frc consts -- 1.0610 1.2584 1.1484 IR Inten -- 0.5155 0.0126 10.2189 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.02 -0.05 0.00 -0.05 -0.01 0.00 2 1 0.24 -0.08 0.00 -0.32 0.14 0.00 0.38 -0.26 0.00 3 1 0.08 0.06 0.00 -0.09 -0.07 0.00 0.38 0.30 0.00 4 6 0.01 -0.04 0.00 -0.01 0.09 0.00 -0.04 0.01 0.00 5 1 -0.58 0.28 0.00 0.56 -0.23 0.00 0.17 -0.11 0.00 6 6 0.04 -0.02 0.00 0.09 -0.04 0.00 0.00 0.04 0.00 7 1 -0.14 0.64 0.00 -0.09 0.59 0.00 0.06 -0.19 0.00 8 6 -0.05 -0.03 0.00 -0.05 -0.01 0.00 0.02 0.04 0.00 9 1 0.03 -0.26 0.00 0.06 -0.33 0.00 0.17 -0.44 0.00 10 1 -0.08 -0.07 0.00 -0.09 -0.07 0.00 -0.39 -0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.6759 1774.5821 1778.0707 Red. masses -- 1.2916 9.0310 8.1747 Frc consts -- 1.3903 16.7562 15.2272 IR Inten -- 31.9639 0.2045 0.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.36 -0.01 0.00 0.40 0.02 0.00 2 1 -0.34 0.26 0.00 -0.07 -0.19 0.00 0.07 0.21 0.00 3 1 -0.41 -0.34 0.00 -0.12 0.13 0.00 0.09 -0.20 0.00 4 6 0.05 -0.07 0.00 0.44 -0.10 0.00 -0.45 -0.02 0.00 5 1 -0.13 0.04 0.00 0.20 0.10 0.00 0.13 -0.26 0.00 6 6 -0.06 0.07 0.00 0.02 0.49 0.00 0.12 0.39 0.00 7 1 0.01 -0.14 0.00 0.17 0.15 0.00 0.21 -0.20 0.00 8 6 0.04 0.06 0.00 -0.11 -0.38 0.00 -0.10 -0.34 0.00 9 1 0.17 -0.39 0.00 -0.23 -0.02 0.00 -0.20 -0.02 0.00 10 1 -0.42 -0.32 0.00 0.12 -0.16 0.00 0.16 -0.12 0.00 19 20 21 A' A' A' Frequencies -- 2719.5254 2722.1665 2744.4978 Red. masses -- 1.0796 1.0848 1.0822 Frc consts -- 4.7045 4.7360 4.8027 IR Inten -- 31.0623 1.2078 48.2991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 0.25 0.37 0.00 -0.25 -0.37 0.00 0.15 0.22 0.00 3 1 -0.25 0.30 0.00 0.27 -0.32 0.00 -0.20 0.24 0.00 4 6 0.01 0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.04 0.00 5 1 -0.19 -0.36 0.00 0.15 0.28 0.00 0.29 0.54 0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 7 1 0.37 0.09 0.00 0.30 0.08 0.00 -0.54 -0.14 0.00 8 6 0.05 -0.01 0.00 0.05 -0.01 0.00 0.03 -0.01 0.00 9 1 -0.41 -0.15 0.00 -0.44 -0.17 0.00 -0.22 -0.09 0.00 10 1 -0.23 0.30 0.00 -0.26 0.35 0.00 -0.17 0.22 0.00 22 23 24 A' A' A' Frequencies -- 2754.0085 2782.5229 2789.0832 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8484 4.8135 4.8325 IR Inten -- 134.6831 142.7620 73.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 0.12 0.16 0.00 -0.25 -0.41 0.00 0.26 0.43 0.00 3 1 -0.14 0.17 0.00 -0.29 0.40 0.00 0.30 -0.42 0.00 4 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.28 0.53 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.64 0.17 0.00 0.04 0.01 0.00 0.02 0.01 0.00 8 6 -0.03 0.01 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 9 1 0.20 0.08 0.00 0.47 0.15 0.00 0.45 0.14 0.00 10 1 0.14 -0.19 0.00 -0.34 0.40 0.00 -0.32 0.38 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 87.18366 307.68292 394.86658 X -0.61952 0.78498 0.00000 Y 0.78498 0.61952 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99346 0.28150 0.21935 Rotational constants (GHZ): 20.70045 5.86559 4.57051 1 imaginary frequencies ignored. Zero-point vibrational energy 205885.2 (Joules/Mol) 49.20774 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.96 690.01 804.74 979.56 1310.34 (Kelvin) 1349.27 1418.19 1499.36 1502.11 1509.36 1630.36 1825.39 1869.91 1914.98 1944.76 2553.22 2558.24 3912.79 3916.59 3948.72 3962.40 4003.42 4012.86 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052314 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.149 65.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.188 3.831 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.865919D-24 -24.062522 -55.406006 Total V=0 0.101616D+13 12.006960 27.647048 Vib (Bot) 0.150496D-35 -35.822475 -82.484298 Vib (Bot) 1 0.676785D+00 -0.169549 -0.390401 Vib (Bot) 2 0.348861D+00 -0.457348 -1.053083 Vib (Bot) 3 0.278060D+00 -0.555862 -1.279920 Vib (V=0) 0.176607D+01 0.247008 0.568756 Vib (V=0) 1 0.134145D+01 0.127575 0.293751 Vib (V=0) 2 0.110968D+01 0.045196 0.104067 Vib (V=0) 3 0.107212D+01 0.030242 0.069635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368418D+05 4.566341 10.514388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021069 0.000035420 0.000000000 2 1 0.000003461 -0.000003614 0.000000000 3 1 0.000013517 -0.000001176 0.000000000 4 6 -0.000190577 0.000173426 0.000000000 5 1 0.000024749 -0.000136035 0.000000000 6 6 0.000100003 -0.000163172 0.000000000 7 1 0.000051073 0.000008283 0.000000000 8 6 -0.000090146 -0.000016627 0.000000000 9 1 0.000064152 0.000084458 0.000000000 10 1 0.000002697 0.000019036 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190577 RMS 0.000069939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134786 RMS 0.000049242 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 0.02669 Eigenvalues --- 0.04663 0.04664 0.08556 0.08611 0.10520 Eigenvalues --- 0.10525 0.11167 0.11552 0.13749 0.16957 Eigenvalues --- 0.26846 0.26924 0.27680 0.27887 0.28075 Eigenvalues --- 0.28145 0.43071 0.77051 0.78345 Eigenvalue 1 is -9.51D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D1 1 -0.51729 -0.49952 -0.49947 -0.48170 -0.02242 D11 D3 D12 D10 D4 1 -0.02235 -0.01129 -0.01123 0.00760 0.00748 Angle between quadratic step and forces= 30.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043920 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.12D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 0.00000 0.00003 0.00003 2.04228 R2 2.04163 -0.00001 0.00000 -0.00004 -0.00004 2.04158 R3 2.52338 -0.00005 0.00000 -0.00003 -0.00003 2.52334 R4 2.06909 -0.00013 0.00000 -0.00060 -0.00060 2.06849 R5 2.77447 0.00013 0.00000 0.00029 0.00029 2.77476 R6 2.06831 0.00003 0.00000 0.00018 0.00018 2.06849 R7 2.52348 -0.00008 0.00000 -0.00014 -0.00014 2.52334 R8 2.04272 -0.00010 0.00000 -0.00044 -0.00044 2.04228 R9 2.04147 0.00000 0.00000 0.00011 0.00011 2.04158 A1 1.97470 0.00000 0.00000 -0.00002 -0.00002 1.97469 A2 2.16103 0.00000 0.00000 -0.00003 -0.00003 2.16099 A3 2.14746 0.00000 0.00000 0.00005 0.00005 2.14751 A4 2.10106 -0.00001 0.00000 0.00009 0.00009 2.10116 A5 2.18727 -0.00005 0.00000 -0.00051 -0.00051 2.18676 A6 1.99486 0.00005 0.00000 0.00041 0.00041 1.99527 A7 1.99525 0.00000 0.00000 0.00002 0.00002 1.99527 A8 2.18619 0.00008 0.00000 0.00056 0.00056 2.18676 A9 2.10174 -0.00009 0.00000 -0.00058 -0.00058 2.10116 A10 2.16041 0.00005 0.00000 0.00058 0.00058 2.16099 A11 2.14799 -0.00004 0.00000 -0.00048 -0.00048 2.14751 A12 1.97478 -0.00001 0.00000 -0.00010 -0.00010 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.879729D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0402 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.382 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3211 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.2969 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.3194 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2597 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 120.4208 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 123.7826 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 123.0706 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1468 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -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) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C4H6|KK3015|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.9329599729,-1.0750050389,0.0000000007|H,-4.56 75966722,-2.0920815706,0.0000000007|H,-6.011461149,-1.0112648284,0.000 0000007|C,-4.1401383505,-0.0005314213,0.0000000007|H,-4.5713920343,1.0 058781052,0.0000000007|C,-2.6722224515,-0.0287535773,0.0000000007|H,-2 .2023918134,0.959778359,0.0000000007|C,-1.9224381128,-1.1337565457,0.0 000000007|H,-2.3284062894,-2.1355871282,0.0000000007|H,-0.8423341339,- 1.1132491937,0.0000000007||Version=EM64W-G09RevD.01|State=1-A'|HF=0.04 69144|RMSD=1.164e-009|RMSF=6.994e-005|ZeroPoint=0.0784175|Thermal=0.08 25335|Dipole=0.0004232,0.0284412,0.|DipoleDeriv=-0.4994993,0.0126812,0 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:13:54 2018.