Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9168. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33357 -0.86556 0.0448 H 1.88735 0.06249 0.2576 H 1.96915 -1.7392 -0.0616 C 0. -0.9352 -0.0728 H -0.50384 -1.90712 -0.28 C -0.90958 0.21746 0.0728 C -0.53176 1.49825 -0.0448 H -1.23367 2.31952 0.0616 H -1.97204 -0.04644 0.28 H 0.49962 1.82101 -0.2576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1015 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.3406 estimate D2E/DX2 ! ! R4 R(4,5) 1.1142 estimate D2E/DX2 ! ! R5 R(4,6) 1.4755 estimate D2E/DX2 ! ! R6 R(6,7) 1.3405 estimate D2E/DX2 ! ! R7 R(6,9) 1.1142 estimate D2E/DX2 ! ! R8 R(7,8) 1.0856 estimate D2E/DX2 ! ! R9 R(7,10) 1.1015 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.7431 estimate D2E/DX2 ! ! A2 A(2,1,4) 124.1154 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.1413 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.7622 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.3325 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.8999 estimate D2E/DX2 ! ! A7 A(4,6,7) 124.3317 estimate D2E/DX2 ! ! A8 A(4,6,9) 114.9071 estimate D2E/DX2 ! ! A9 A(7,6,9) 120.7558 estimate D2E/DX2 ! ! A10 A(6,7,8) 122.1396 estimate D2E/DX2 ! ! A11 A(6,7,10) 124.1135 estimate D2E/DX2 ! ! A12 A(8,7,10) 113.7467 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4323 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3205 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.3891 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.5008 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 20.0967 estimate D2E/DX2 ! ! D6 D(1,4,6,9) -160.7449 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -160.7448 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 18.4137 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 179.5008 estimate D2E/DX2 ! ! D10 D(4,6,7,10) -0.3204 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.3891 estimate D2E/DX2 ! ! D12 D(9,6,7,10) -179.4322 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333572 -0.865557 0.044800 2 1 0 1.887349 0.062492 0.257600 3 1 0 1.969153 -1.739199 -0.061600 4 6 0 0.000000 -0.935198 -0.072800 5 1 0 -0.503838 -1.907118 -0.280000 6 6 0 -0.909576 0.217461 0.072800 7 6 0 -0.531759 1.498251 -0.044800 8 1 0 -1.233670 2.319520 0.061600 9 1 0 -1.972035 -0.046443 0.280000 10 1 0 0.499620 1.821009 -0.257600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101466 0.000000 3 H 1.085603 1.831576 0.000000 4 C 1.340557 2.160240 2.126995 0.000000 5 H 2.136918 3.144225 2.488289 1.114187 0.000000 6 C 2.491069 2.807304 3.483341 1.475517 2.191558 7 C 3.012487 2.829299 4.090957 2.491029 3.413596 8 H 4.090933 3.856598 5.171697 3.483274 4.302768 9 H 3.413694 3.860986 4.302915 2.191638 2.435429 10 H 2.829233 2.298609 3.856556 2.807214 3.860876 6 7 8 9 10 6 C 0.000000 7 C 1.340522 0.000000 8 H 2.126926 1.085579 0.000000 9 H 1.114180 2.136813 2.488104 0.000000 10 H 2.160177 1.101453 1.831583 3.144117 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505377 -0.510667 -0.051666 2 1 0 1.118940 -1.520299 -0.262703 3 1 0 2.585400 -0.468396 0.049809 4 6 0 0.734463 0.579341 0.069449 5 1 0 1.186250 1.576948 0.274589 6 6 0 -0.734501 0.579312 -0.069452 7 6 0 -1.505337 -0.510707 0.051668 8 1 0 -2.585337 -0.468464 -0.049807 9 1 0 -1.186451 1.576835 -0.274595 10 1 0 -1.118815 -1.520292 0.262709 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3048192 5.8329179 4.5701448 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.4509945906 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.478772050115E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0037 ********************************************************************** 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 -- -1.02496 -0.93224 -0.79972 -0.67126 -0.61551 Alpha occ. eigenvalues -- -0.54572 -0.52094 -0.45873 -0.43650 -0.42764 Alpha occ. eigenvalues -- -0.35090 Alpha virt. eigenvalues -- 0.01365 0.07194 0.16141 0.18878 0.20746 Alpha virt. eigenvalues -- 0.21497 0.21548 0.22666 0.23228 0.23240 Alpha virt. eigenvalues -- 0.24004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327510 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845365 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852367 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.115279 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115293 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.327513 0.000000 0.000000 0.000000 8 H 0.000000 0.852368 0.000000 0.000000 9 H 0.000000 0.000000 0.859470 0.000000 10 H 0.000000 0.000000 0.000000 0.845364 Mulliken charges: 1 1 C -0.327510 2 H 0.154635 3 H 0.147633 4 C -0.115279 5 H 0.140529 6 C -0.115293 7 C -0.327513 8 H 0.147632 9 H 0.140530 10 H 0.154636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025241 4 C 0.025250 6 C 0.025236 7 C -0.025245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1020 Z= 0.0000 Tot= 0.1020 N-N= 7.045099459056D+01 E-N=-1.141789908867D+02 KE=-1.305900976910D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003085559 0.002789254 0.000209868 2 1 -0.006111595 -0.009349480 -0.002002481 3 1 -0.000698678 0.003325023 0.000502209 4 6 0.000539929 -0.000657939 0.000933665 5 1 0.004702704 0.009777406 0.001801388 6 6 -0.000521424 0.000646844 -0.000928288 7 6 0.002014199 -0.003614957 -0.000214874 8 1 0.003066706 -0.001437884 -0.000501942 9 1 0.010601343 0.002283167 -0.001800597 10 1 -0.010507625 -0.003761434 0.002001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.010601343 RMS 0.004321739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011337038 RMS 0.004961166 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 --- 0.01090 0.02031 0.02031 0.02875 0.02875 Eigenvalues --- 0.02876 0.02876 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.32161 0.32161 0.33520 0.33522 0.35088 Eigenvalues --- 0.35326 0.35329 0.57080 0.57088 RFO step: Lambda=-2.27757523D-03 EMin= 1.08980964D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02231463 RMS(Int)= 0.00013700 Iteration 2 RMS(Cart)= 0.00021955 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08147 -0.01134 0.00000 -0.03359 -0.03359 2.04788 R2 2.05149 -0.00313 0.00000 -0.00882 -0.00882 2.04268 R3 2.53329 -0.01013 0.00000 -0.01767 -0.01767 2.51562 R4 2.10551 -0.01099 0.00000 -0.03393 -0.03393 2.07158 R5 2.78832 -0.00761 0.00000 -0.02154 -0.02154 2.76678 R6 2.53322 -0.01006 0.00000 -0.01756 -0.01756 2.51566 R7 2.10549 -0.01098 0.00000 -0.03392 -0.03392 2.07158 R8 2.05145 -0.00312 0.00000 -0.00877 -0.00877 2.04267 R9 2.08144 -0.01133 0.00000 -0.03356 -0.03356 2.04788 A1 1.98519 -0.00064 0.00000 -0.00395 -0.00395 1.98124 A2 2.16622 -0.00160 0.00000 -0.00987 -0.00987 2.15635 A3 2.13177 0.00224 0.00000 0.01381 0.01381 2.14557 A4 2.10770 -0.00081 0.00000 -0.00307 -0.00308 2.10462 A5 2.17001 0.00229 0.00000 0.01033 0.01033 2.18034 A6 2.00538 -0.00148 0.00000 -0.00721 -0.00721 1.99817 A7 2.17000 0.00230 0.00000 0.01035 0.01035 2.18035 A8 2.00551 -0.00150 0.00000 -0.00731 -0.00732 1.99819 A9 2.10759 -0.00080 0.00000 -0.00299 -0.00299 2.10460 A10 2.13174 0.00225 0.00000 0.01383 0.01383 2.14557 A11 2.16619 -0.00160 0.00000 -0.00985 -0.00985 2.15634 A12 1.98525 -0.00065 0.00000 -0.00400 -0.00400 1.98126 D1 -3.13168 0.00011 0.00000 0.00289 0.00289 -3.12880 D2 -0.00559 0.00020 0.00000 0.00704 0.00704 0.00145 D3 0.00679 -0.00001 0.00000 -0.00100 -0.00100 0.00579 D4 3.13288 0.00008 0.00000 0.00315 0.00316 3.13604 D5 0.35075 0.00016 0.00000 0.01508 0.01509 0.36584 D6 -2.80553 0.00025 0.00000 0.01903 0.01903 -2.78650 D7 -2.80553 0.00025 0.00000 0.01904 0.01904 -2.78649 D8 0.32138 0.00034 0.00000 0.02299 0.02298 0.34436 D9 3.13288 0.00008 0.00000 0.00315 0.00315 3.13603 D10 -0.00559 0.00020 0.00000 0.00703 0.00703 0.00144 D11 0.00679 -0.00001 0.00000 -0.00100 -0.00100 0.00579 D12 -3.13168 0.00011 0.00000 0.00289 0.00289 -3.12880 Item Value Threshold Converged? Maximum Force 0.011337 0.000450 NO RMS Force 0.004961 0.000300 NO Maximum Displacement 0.061975 0.001800 NO RMS Displacement 0.022269 0.001200 NO Predicted change in Energy=-1.148311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328803 -0.870537 0.048066 2 1 0 1.873164 0.039462 0.271577 3 1 0 1.964801 -1.737629 -0.061872 4 6 0 0.004233 -0.924516 -0.073231 5 1 0 -0.497891 -1.874854 -0.288755 6 6 0 -0.898186 0.219087 0.073239 7 6 0 -0.537688 1.494822 -0.048069 8 1 0 -1.233131 2.315003 0.061864 9 1 0 -1.939239 -0.048275 0.288764 10 1 0 0.473950 1.812655 -0.271582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083690 0.000000 3 H 1.080939 1.810424 0.000000 4 C 1.331207 2.130973 2.122524 0.000000 5 H 2.111614 3.098464 2.476926 1.096230 0.000000 6 C 2.479394 2.784238 3.470401 1.464118 2.162374 7 C 3.014623 2.834158 4.087955 2.479417 3.378495 8 H 4.087953 3.856310 5.163904 3.470418 4.268303 9 H 3.378484 3.813451 4.268301 2.162389 2.397374 10 H 2.834161 2.323152 3.856311 2.784256 3.813462 6 7 8 9 10 6 C 0.000000 7 C 1.331230 0.000000 8 H 2.122542 1.080936 0.000000 9 H 1.096233 2.111622 2.476924 0.000000 10 H 2.130990 1.083692 1.810432 3.098472 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506393 -0.502839 -0.052402 2 1 0 1.128586 -1.493884 -0.274831 3 1 0 2.581372 -0.464987 0.054444 4 6 0 0.728603 0.570424 0.071138 5 1 0 1.164217 1.553301 0.285413 6 6 0 -0.728585 0.570433 -0.071140 7 6 0 -1.506407 -0.502835 0.052402 8 1 0 -2.581384 -0.464961 -0.054438 9 1 0 -1.164208 1.553310 -0.285408 10 1 0 -1.128605 -1.493885 0.274825 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9080125 5.8464073 4.6112441 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.7595177070 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000449 0.000014 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467873866415E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005597194 0.000670525 0.000861606 2 1 -0.000150433 -0.001370610 -0.000254265 3 1 0.000378585 0.000514591 0.000119391 4 6 -0.003277486 -0.003746899 -0.000974324 5 1 0.000100333 0.000576843 -0.000124138 6 6 -0.004402004 -0.002285001 0.000971877 7 6 0.001948531 0.005258063 -0.000859334 8 1 0.000588568 0.000247989 -0.000119280 9 1 0.000586786 -0.000037270 0.000123817 10 1 -0.001370073 0.000171769 0.000254650 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597194 RMS 0.002012279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005854999 RMS 0.001691009 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-03 DEPred=-1.15D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 5.0454D-01 2.7430D-01 Trust test= 9.49D-01 RLast= 9.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01074 0.02032 0.02033 0.02874 0.02875 Eigenvalues --- 0.02875 0.02876 0.15502 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16114 0.21336 0.22000 Eigenvalues --- 0.27965 0.32161 0.32824 0.33521 0.35267 Eigenvalues --- 0.35327 0.37505 0.57084 0.71495 RFO step: Lambda=-2.02677438D-04 EMin= 1.07360654D-02 Quartic linear search produced a step of -0.04821. Iteration 1 RMS(Cart)= 0.01727793 RMS(Int)= 0.00009373 Iteration 2 RMS(Cart)= 0.00013279 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04788 -0.00128 0.00162 -0.00819 -0.00658 2.04130 R2 2.04268 -0.00020 0.00042 -0.00174 -0.00132 2.04136 R3 2.51562 0.00585 0.00085 0.00736 0.00822 2.52383 R4 2.07158 -0.00052 0.00164 -0.00616 -0.00452 2.06705 R5 2.76678 0.00429 0.00104 0.00870 0.00974 2.77652 R6 2.51566 0.00582 0.00085 0.00733 0.00817 2.52383 R7 2.07158 -0.00052 0.00164 -0.00616 -0.00453 2.06705 R8 2.04267 -0.00020 0.00042 -0.00174 -0.00131 2.04136 R9 2.04788 -0.00128 0.00162 -0.00820 -0.00658 2.04130 A1 1.98124 -0.00081 0.00019 -0.00537 -0.00518 1.97607 A2 2.15635 0.00036 0.00048 0.00080 0.00128 2.15763 A3 2.14557 0.00045 -0.00067 0.00456 0.00390 2.14947 A4 2.10462 -0.00017 0.00015 -0.00085 -0.00071 2.10392 A5 2.18034 0.00070 -0.00050 0.00443 0.00393 2.18428 A6 1.99817 -0.00053 0.00035 -0.00358 -0.00323 1.99494 A7 2.18035 0.00070 -0.00050 0.00443 0.00393 2.18428 A8 1.99819 -0.00053 0.00035 -0.00360 -0.00325 1.99494 A9 2.10460 -0.00017 0.00014 -0.00083 -0.00069 2.10391 A10 2.14557 0.00045 -0.00067 0.00456 0.00390 2.14947 A11 2.15634 0.00036 0.00047 0.00081 0.00128 2.15762 A12 1.98126 -0.00081 0.00019 -0.00537 -0.00518 1.97608 D1 -3.12880 0.00003 -0.00014 0.00160 0.00146 -3.12733 D2 0.00145 0.00001 -0.00034 0.00119 0.00085 0.00230 D3 0.00579 0.00002 0.00005 0.00069 0.00074 0.00653 D4 3.13604 0.00000 -0.00015 0.00028 0.00013 3.13617 D5 0.36584 0.00028 -0.00073 0.02597 0.02524 0.39108 D6 -2.78650 0.00026 -0.00092 0.02560 0.02468 -2.76181 D7 -2.78649 0.00026 -0.00092 0.02559 0.02468 -2.76181 D8 0.34436 0.00024 -0.00111 0.02523 0.02412 0.36848 D9 3.13603 0.00000 -0.00015 0.00029 0.00014 3.13617 D10 0.00144 0.00001 -0.00034 0.00119 0.00085 0.00230 D11 0.00579 0.00002 0.00005 0.00069 0.00074 0.00653 D12 -3.12880 0.00003 -0.00014 0.00160 0.00146 -3.12734 Item Value Threshold Converged? Maximum Force 0.005855 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.036661 0.001800 NO RMS Displacement 0.017291 0.001200 NO Predicted change in Energy=-1.036312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335079 -0.879539 0.053402 2 1 0 1.882050 0.021147 0.290976 3 1 0 1.970300 -1.745590 -0.062237 4 6 0 0.006696 -0.925368 -0.077004 5 1 0 -0.497205 -1.868878 -0.305816 6 6 0 -0.898450 0.221694 0.077007 7 6 0 -0.544988 1.503007 -0.053404 8 1 0 -1.239594 2.322197 0.062235 9 1 0 -1.933270 -0.048993 0.305825 10 1 0 0.458198 1.825541 -0.290982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080210 0.000000 3 H 1.080242 1.803859 0.000000 4 C 1.335555 2.132664 2.128080 0.000000 5 H 2.113077 3.096645 2.482561 1.093838 0.000000 6 C 2.490366 2.795922 3.481281 1.469272 2.162878 7 C 3.036871 2.864441 4.108544 2.490365 3.381657 8 H 4.108543 3.884818 5.183222 3.481279 4.272202 9 H 3.381660 3.815993 4.272208 2.162881 2.397575 10 H 2.864433 2.371048 3.884811 2.795915 3.815986 6 7 8 9 10 6 C 0.000000 7 C 1.335554 0.000000 8 H 2.128076 1.080241 0.000000 9 H 1.093838 2.113073 2.482552 0.000000 10 H 2.132659 1.080210 1.803864 3.096639 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517429 -0.501930 -0.055296 2 1 0 1.148901 -1.489258 -0.292413 3 1 0 2.590940 -0.464107 0.059003 4 6 0 0.730684 0.569273 0.076094 5 1 0 1.159499 1.549318 0.304373 6 6 0 -0.730685 0.569272 -0.076094 7 6 0 -1.517428 -0.501932 0.055296 8 1 0 -2.590939 -0.464108 -0.059003 9 1 0 -1.159508 1.549313 -0.304375 10 1 0 -1.148891 -1.489257 0.292412 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9419637 5.7720860 4.5721681 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6535129113 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000349 -0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.466953161066E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001304137 0.000350249 0.000193402 2 1 0.000229025 0.000230779 0.000037971 3 1 -0.000106294 -0.000000115 0.000003131 4 6 0.000892096 0.000289138 -0.000085066 5 1 -0.000249262 -0.000187919 -0.000320240 6 6 0.000488245 0.000799492 0.000085367 7 6 0.000038386 -0.001349396 -0.000193545 8 1 -0.000024691 -0.000102614 -0.000003194 9 1 -0.000240875 -0.000199429 0.000320216 10 1 0.000277508 0.000169813 -0.000038041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349396 RMS 0.000452011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132230 RMS 0.000432582 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.21D-05 DEPred=-1.04D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 5.0454D-01 1.6278D-01 Trust test= 8.88D-01 RLast= 5.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00861 0.02033 0.02034 0.02875 0.02875 Eigenvalues --- 0.02876 0.02878 0.15466 0.15999 0.16000 Eigenvalues --- 0.16000 0.16044 0.16126 0.22000 0.23266 Eigenvalues --- 0.30686 0.32161 0.32767 0.33521 0.35243 Eigenvalues --- 0.35327 0.38010 0.57084 0.81397 RFO step: Lambda=-2.66430023D-05 EMin= 8.61490007D-03 Quartic linear search produced a step of -0.09907. Iteration 1 RMS(Cart)= 0.01126818 RMS(Int)= 0.00005717 Iteration 2 RMS(Cart)= 0.00008824 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04130 0.00032 0.00065 -0.00077 -0.00011 2.04119 R2 2.04136 -0.00006 0.00013 -0.00049 -0.00036 2.04100 R3 2.52383 -0.00113 -0.00081 0.00011 -0.00071 2.52313 R4 2.06705 0.00034 0.00045 -0.00017 0.00027 2.06733 R5 2.77652 -0.00085 -0.00096 0.00007 -0.00089 2.77563 R6 2.52383 -0.00113 -0.00081 0.00010 -0.00071 2.52312 R7 2.06705 0.00034 0.00045 -0.00017 0.00027 2.06733 R8 2.04136 -0.00006 0.00013 -0.00048 -0.00035 2.04100 R9 2.04130 0.00032 0.00065 -0.00077 -0.00011 2.04119 A1 1.97607 0.00001 0.00051 -0.00119 -0.00067 1.97539 A2 2.15763 0.00016 -0.00013 0.00119 0.00106 2.15869 A3 2.14947 -0.00017 -0.00039 0.00000 -0.00038 2.14909 A4 2.10392 0.00055 0.00007 0.00225 0.00232 2.10624 A5 2.18428 -0.00083 -0.00039 -0.00245 -0.00284 2.18144 A6 1.99494 0.00029 0.00032 0.00019 0.00051 1.99545 A7 2.18428 -0.00083 -0.00039 -0.00245 -0.00284 2.18144 A8 1.99494 0.00029 0.00032 0.00019 0.00051 1.99545 A9 2.10391 0.00055 0.00007 0.00226 0.00233 2.10624 A10 2.14947 -0.00017 -0.00039 0.00000 -0.00038 2.14908 A11 2.15762 0.00016 -0.00013 0.00119 0.00106 2.15868 A12 1.97608 0.00000 0.00051 -0.00119 -0.00068 1.97540 D1 -3.12733 -0.00003 -0.00014 -0.00050 -0.00064 -3.12798 D2 0.00230 -0.00003 -0.00008 -0.00055 -0.00063 0.00166 D3 0.00653 -0.00001 -0.00007 -0.00021 -0.00028 0.00625 D4 3.13617 -0.00001 -0.00001 -0.00026 -0.00027 3.13590 D5 0.39108 0.00022 -0.00250 0.02357 0.02106 0.41215 D6 -2.76181 0.00022 -0.00245 0.02353 0.02109 -2.74073 D7 -2.76181 0.00022 -0.00244 0.02353 0.02109 -2.74073 D8 0.36848 0.00022 -0.00239 0.02350 0.02111 0.38959 D9 3.13617 -0.00001 -0.00001 -0.00026 -0.00027 3.13590 D10 0.00230 -0.00003 -0.00008 -0.00055 -0.00063 0.00166 D11 0.00653 -0.00001 -0.00007 -0.00021 -0.00028 0.00625 D12 -3.12734 -0.00003 -0.00014 -0.00050 -0.00064 -3.12798 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.030718 0.001800 NO RMS Displacement 0.011267 0.001200 NO Predicted change in Energy=-1.461308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333399 -0.878324 0.057556 2 1 0 1.878539 0.020234 0.306835 3 1 0 1.970229 -1.742255 -0.063217 4 6 0 0.006218 -0.924927 -0.080741 5 1 0 -0.497134 -1.865775 -0.322072 6 6 0 -0.898133 0.221128 0.080744 7 6 0 -0.544196 1.501091 -0.057558 8 1 0 -1.236364 2.321355 0.063215 9 1 0 -1.930235 -0.049650 0.322080 10 1 0 0.456493 1.822342 -0.306842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080150 0.000000 3 H 1.080053 1.803251 0.000000 4 C 1.335181 2.132870 2.127363 0.000000 5 H 2.114245 3.097802 2.483977 1.093983 0.000000 6 C 2.487784 2.793096 3.478951 1.468799 2.162921 7 C 3.033189 2.862756 4.103859 2.487782 3.377569 8 H 4.103859 3.880352 5.177948 3.478948 4.269305 9 H 3.377570 3.809445 4.269307 2.162920 2.401462 10 H 2.862752 2.376218 3.880348 2.793091 3.809442 6 7 8 9 10 6 C 0.000000 7 C 1.335179 0.000000 8 H 2.127360 1.080053 0.000000 9 H 1.093982 2.114243 2.483975 0.000000 10 H 2.132866 1.080150 1.803253 3.097800 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515471 -0.501587 -0.058385 2 1 0 1.147639 -1.486159 -0.307465 3 1 0 2.588237 -0.466341 0.061803 4 6 0 0.729990 0.569153 0.080344 5 1 0 1.156903 1.547117 0.321444 6 6 0 -0.729992 0.569151 -0.080344 7 6 0 -1.515469 -0.501589 0.058385 8 1 0 -2.588236 -0.466343 -0.061803 9 1 0 -1.156906 1.547115 -0.321444 10 1 0 -1.147633 -1.486159 0.307465 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9203803 5.7818744 4.5826418 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6705000588 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.466689608171E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000812880 0.000043391 0.000142242 2 1 0.000173117 0.000284878 0.000083333 3 1 0.000004892 -0.000113051 -0.000005953 4 6 0.000657839 0.000015422 -0.000132136 5 1 -0.000105205 -0.000126477 -0.000272078 6 6 0.000167457 0.000633276 0.000132432 7 6 -0.000146146 -0.000798381 -0.000142549 8 1 -0.000108682 0.000031385 0.000005939 9 1 -0.000147732 -0.000072963 0.000272122 10 1 0.000317341 0.000102520 -0.000083351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812880 RMS 0.000301289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600808 RMS 0.000231125 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.64D-05 DEPred=-1.46D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 5.0454D-01 1.2776D-01 Trust test= 1.80D+00 RLast= 4.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00108 0.02034 0.02046 0.02874 0.02875 Eigenvalues --- 0.02875 0.02908 0.15661 0.15999 0.16000 Eigenvalues --- 0.16000 0.16041 0.16592 0.22000 0.24516 Eigenvalues --- 0.28915 0.32161 0.33218 0.33521 0.35327 Eigenvalues --- 0.35443 0.43864 0.57084 0.84080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.99863638D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.40239 -4.40239 Iteration 1 RMS(Cart)= 0.10652516 RMS(Int)= 0.01298020 Iteration 2 RMS(Cart)= 0.02101057 RMS(Int)= 0.00016566 Iteration 3 RMS(Cart)= 0.00023948 RMS(Int)= 0.00000738 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04119 0.00034 -0.00050 -0.00126 -0.00177 2.03942 R2 2.04100 0.00009 -0.00157 0.00005 -0.00152 2.03949 R3 2.52313 -0.00060 -0.00311 -0.00068 -0.00379 2.51934 R4 2.06733 0.00022 0.00120 -0.00181 -0.00061 2.06672 R5 2.77563 -0.00011 -0.00393 0.00466 0.00072 2.77635 R6 2.52312 -0.00060 -0.00312 -0.00067 -0.00379 2.51933 R7 2.06733 0.00022 0.00120 -0.00181 -0.00060 2.06672 R8 2.04100 0.00009 -0.00156 0.00005 -0.00151 2.03950 R9 2.04119 0.00034 -0.00051 -0.00126 -0.00177 2.03942 A1 1.97539 0.00004 -0.00297 -0.00267 -0.00564 1.96975 A2 2.15869 0.00004 0.00467 0.00167 0.00634 2.16503 A3 2.14909 -0.00008 -0.00169 0.00097 -0.00072 2.14837 A4 2.10624 0.00022 0.01022 0.00498 0.01520 2.12144 A5 2.18144 -0.00039 -0.01249 -0.00600 -0.01850 2.16295 A6 1.99545 0.00016 0.00226 0.00098 0.00324 1.99869 A7 2.18144 -0.00039 -0.01249 -0.00600 -0.01850 2.16294 A8 1.99545 0.00016 0.00224 0.00096 0.00319 1.99864 A9 2.10624 0.00022 0.01025 0.00500 0.01524 2.12148 A10 2.14908 -0.00008 -0.00169 0.00098 -0.00071 2.14838 A11 2.15868 0.00004 0.00469 0.00169 0.00637 2.16505 A12 1.97540 0.00004 -0.00299 -0.00269 -0.00569 1.96971 D1 -3.12798 0.00001 -0.00283 0.00479 0.00197 -3.12601 D2 0.00166 -0.00001 -0.00279 -0.00054 -0.00335 -0.00168 D3 0.00625 -0.00001 -0.00123 0.00014 -0.00108 0.00517 D4 3.13590 -0.00002 -0.00119 -0.00520 -0.00640 3.12950 D5 0.41215 0.00024 0.09274 0.14385 0.23656 0.64871 D6 -2.74073 0.00023 0.09283 0.13884 0.23167 -2.50905 D7 -2.74073 0.00023 0.09283 0.13884 0.23167 -2.50906 D8 0.38959 0.00021 0.09292 0.13384 0.22678 0.61637 D9 3.13590 -0.00002 -0.00119 -0.00519 -0.00639 3.12951 D10 0.00166 -0.00001 -0.00278 -0.00054 -0.00333 -0.00167 D11 0.00625 -0.00001 -0.00123 0.00014 -0.00108 0.00518 D12 -3.12798 0.00001 -0.00282 0.00479 0.00198 -3.12600 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.332806 0.001800 NO RMS Displacement 0.123443 0.001200 NO Predicted change in Energy=-1.185281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325426 -0.886083 0.102916 2 1 0 1.855524 -0.026269 0.482943 3 1 0 1.970786 -1.733578 -0.070410 4 6 0 0.011578 -0.913701 -0.121591 5 1 0 -0.486472 -1.813187 -0.494374 6 6 0 -0.885969 0.223738 0.121594 7 6 0 -0.553591 1.495142 -0.102917 8 1 0 -1.227774 2.319902 0.070413 9 1 0 -1.876599 -0.051544 0.494382 10 1 0 0.405908 1.810798 -0.482955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079216 0.000000 3 H 1.079249 1.798441 0.000000 4 C 1.333177 2.133807 2.124456 0.000000 5 H 2.121144 3.103735 2.494835 1.093662 0.000000 6 C 2.474332 2.776483 3.468285 1.469183 2.165197 7 C 3.040281 2.908910 4.098557 2.474327 3.332085 8 H 4.098564 3.896335 5.165396 3.468292 4.236855 9 H 3.332066 3.732226 4.236815 2.165168 2.452239 10 H 2.908940 2.531632 3.896363 2.776505 3.732257 6 7 8 9 10 6 C 0.000000 7 C 1.333173 0.000000 8 H 2.124466 1.079256 0.000000 9 H 1.093663 2.121168 2.494891 0.000000 10 H 2.133820 1.079215 1.798421 3.103763 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517538 -0.490496 -0.088903 2 1 0 1.174458 -1.439257 -0.472119 3 1 0 2.580974 -0.472135 0.094254 4 6 0 0.723304 0.558019 0.128280 5 1 0 1.117444 1.506197 0.504722 6 6 0 -0.723304 0.558024 -0.128279 7 6 0 -1.517539 -0.490486 0.088901 8 1 0 -2.580982 -0.472137 -0.094259 9 1 0 -1.117394 1.506224 -0.504720 10 1 0 -1.174493 -1.439258 0.472122 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0617240 5.7353958 4.6370879 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.7031940811 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001215 0.000002 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465221615084E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001107679 -0.001681443 -0.000116175 2 1 -0.000182013 0.001003204 0.000264177 3 1 0.000428063 -0.000679454 -0.000233601 4 6 -0.000576829 -0.000032744 0.000456448 5 1 0.000317814 0.000005747 -0.000178494 6 6 -0.000165717 -0.000562466 -0.000457015 7 6 -0.001381012 0.001477098 0.000116513 8 1 -0.000561083 0.000570540 0.000233740 9 1 0.000078889 0.000312765 0.000178469 10 1 0.000934211 -0.000413248 -0.000264063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681443 RMS 0.000662091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708964 RMS 0.000727024 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.47D-04 DEPred=-1.19D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D-01 1.3949D+00 Trust test= 1.24D+00 RLast= 4.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00068 0.02041 0.02073 0.02875 0.02876 Eigenvalues --- 0.02877 0.02929 0.15737 0.15999 0.16000 Eigenvalues --- 0.16000 0.16109 0.17656 0.22000 0.24872 Eigenvalues --- 0.30476 0.32161 0.33521 0.34152 0.35327 Eigenvalues --- 0.36710 0.44804 0.57084 0.75793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74094648D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62322 -4.90879 4.28557 Iteration 1 RMS(Cart)= 0.05083610 RMS(Int)= 0.00108229 Iteration 2 RMS(Cart)= 0.00146634 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03942 0.00080 -0.00061 0.00190 0.00129 2.04071 R2 2.03949 0.00083 0.00058 0.00107 0.00165 2.04113 R3 2.51934 0.00129 0.00067 0.00046 0.00113 2.52047 R4 2.06672 -0.00009 -0.00155 0.00063 -0.00091 2.06581 R5 2.77635 0.00171 0.00428 -0.00056 0.00372 2.78007 R6 2.51933 0.00129 0.00067 0.00044 0.00112 2.52045 R7 2.06672 -0.00009 -0.00155 0.00063 -0.00092 2.06581 R8 2.03950 0.00082 0.00058 0.00106 0.00164 2.04114 R9 2.03942 0.00080 -0.00061 0.00189 0.00129 2.04071 A1 1.96975 0.00053 -0.00063 0.00250 0.00187 1.97162 A2 2.16503 -0.00086 -0.00059 -0.00375 -0.00435 2.16067 A3 2.14837 0.00033 0.00120 0.00133 0.00252 2.15089 A4 2.12144 -0.00098 -0.00048 0.00167 0.00118 2.12262 A5 2.16295 0.00139 0.00063 -0.00098 -0.00036 2.16259 A6 1.99869 -0.00040 -0.00019 -0.00057 -0.00076 1.99793 A7 2.16294 0.00139 0.00063 -0.00098 -0.00036 2.16259 A8 1.99864 -0.00040 -0.00019 -0.00054 -0.00074 1.99790 A9 2.12148 -0.00099 -0.00048 0.00165 0.00116 2.12264 A10 2.14838 0.00033 0.00120 0.00133 0.00252 2.15090 A11 2.16505 -0.00086 -0.00059 -0.00376 -0.00436 2.16069 A12 1.96971 0.00053 -0.00063 0.00252 0.00188 1.97159 D1 -3.12601 -0.00007 0.00398 -0.01154 -0.00756 -3.13356 D2 -0.00168 0.00000 0.00063 -0.00233 -0.00170 -0.00338 D3 0.00517 0.00003 0.00052 -0.00074 -0.00022 0.00495 D4 3.12950 0.00010 -0.00283 0.00846 0.00564 3.13513 D5 0.64871 0.00010 0.05715 0.03453 0.09169 0.74040 D6 -2.50905 0.00016 0.05402 0.04317 0.09718 -2.41187 D7 -2.50906 0.00016 0.05401 0.04318 0.09719 -2.41187 D8 0.61637 0.00021 0.05088 0.05181 0.10268 0.71905 D9 3.12951 0.00010 -0.00282 0.00845 0.00563 3.13514 D10 -0.00167 0.00000 0.00063 -0.00233 -0.00169 -0.00336 D11 0.00518 0.00003 0.00052 -0.00075 -0.00023 0.00495 D12 -3.12600 -0.00007 0.00398 -0.01153 -0.00755 -3.13355 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.128446 0.001800 NO RMS Displacement 0.050949 0.001200 NO Predicted change in Energy=-3.820125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326386 -0.899636 0.123431 2 1 0 1.849559 -0.057184 0.550914 3 1 0 1.973362 -1.741944 -0.073033 4 6 0 0.017790 -0.907192 -0.134387 5 1 0 -0.477155 -1.783447 -0.561291 6 6 0 -0.878194 0.228264 0.134390 7 6 0 -0.566551 1.499222 -0.123429 8 1 0 -1.235319 2.324341 0.073033 9 1 0 -1.845513 -0.049378 0.561296 10 1 0 0.374451 1.812172 -0.550923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079897 0.000000 3 H 1.080120 1.800848 0.000000 4 C 1.333773 2.132494 2.127167 0.000000 5 H 2.121962 3.103318 2.499030 1.093179 0.000000 6 C 2.476378 2.774097 3.472192 1.471152 2.166053 7 C 3.065725 2.952072 4.118113 2.476369 3.312948 8 H 4.118118 3.926386 5.181857 3.472191 4.225056 9 H 3.312945 3.695095 4.225040 2.166037 2.477822 10 H 2.952090 2.623830 3.926403 2.774104 3.695107 6 7 8 9 10 6 C 0.000000 7 C 1.333763 0.000000 8 H 2.127167 1.080125 0.000000 9 H 1.093178 2.121969 2.499055 0.000000 10 H 2.132496 1.079896 1.800833 3.103327 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529606 -0.482427 -0.099895 2 1 0 1.198966 -1.414999 -0.532521 3 1 0 2.588468 -0.468543 0.112894 4 6 0 0.721039 0.549535 0.145506 5 1 0 1.095705 1.480886 0.578231 6 6 0 -0.721044 0.549535 -0.145505 7 6 0 -1.529602 -0.482424 0.099894 8 1 0 -2.588468 -0.468553 -0.112893 9 1 0 -1.095688 1.480895 -0.578228 10 1 0 -1.198981 -1.414997 0.532527 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2923341 5.6484838 4.6289962 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6416221842 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001181 -0.000002 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464695999183E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000002733 -0.001003626 -0.000675137 2 1 -0.000191720 0.000607819 0.000325712 3 1 -0.000095755 -0.000301963 0.000060018 4 6 0.000265702 0.000778861 0.000261874 5 1 0.000082746 -0.000154049 0.000016207 6 6 0.000818491 0.000063866 -0.000260712 7 6 -0.000977183 0.000244524 0.000673194 8 1 -0.000316074 -0.000024654 -0.000059656 9 1 -0.000131510 0.000118469 -0.000015763 10 1 0.000548036 -0.000329247 -0.000325737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003626 RMS 0.000436513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748983 RMS 0.000339706 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.26D-05 DEPred=-3.82D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4853D-01 5.8568D-01 Trust test= 1.38D+00 RLast= 1.95D-01 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.02042 0.02159 0.02875 0.02875 Eigenvalues --- 0.02879 0.03267 0.12774 0.15922 0.16000 Eigenvalues --- 0.16000 0.16000 0.16255 0.20492 0.22000 Eigenvalues --- 0.29265 0.32161 0.32839 0.33521 0.35327 Eigenvalues --- 0.35538 0.39942 0.57084 0.82833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.73670326D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00464 0.20279 -2.40377 2.19633 Iteration 1 RMS(Cart)= 0.01113867 RMS(Int)= 0.00004546 Iteration 2 RMS(Cart)= 0.00006667 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04071 0.00051 -0.00011 0.00201 0.00190 2.04261 R2 2.04113 0.00017 0.00047 0.00022 0.00069 2.04182 R3 2.52047 -0.00034 0.00077 -0.00096 -0.00019 2.52028 R4 2.06581 0.00008 -0.00073 0.00114 0.00041 2.06622 R5 2.78007 0.00009 0.00213 -0.00189 0.00024 2.78032 R6 2.52045 -0.00033 0.00078 -0.00095 -0.00018 2.52027 R7 2.06581 0.00008 -0.00073 0.00114 0.00041 2.06622 R8 2.04114 0.00017 0.00047 0.00021 0.00069 2.04183 R9 2.04071 0.00051 -0.00011 0.00201 0.00190 2.04261 A1 1.97162 0.00047 0.00032 0.00316 0.00348 1.97509 A2 2.16067 -0.00052 -0.00103 -0.00318 -0.00421 2.15646 A3 2.15089 0.00005 0.00071 0.00001 0.00071 2.15160 A4 2.12262 -0.00053 -0.00194 -0.00005 -0.00200 2.12062 A5 2.16259 0.00075 0.00239 0.00059 0.00298 2.16557 A6 1.99793 -0.00022 -0.00046 -0.00056 -0.00102 1.99691 A7 2.16259 0.00075 0.00239 0.00059 0.00299 2.16557 A8 1.99790 -0.00022 -0.00046 -0.00054 -0.00100 1.99690 A9 2.12264 -0.00053 -0.00195 -0.00007 -0.00202 2.12062 A10 2.15090 0.00005 0.00071 0.00000 0.00071 2.15161 A11 2.16069 -0.00052 -0.00104 -0.00319 -0.00423 2.15647 A12 1.97159 0.00048 0.00032 0.00317 0.00349 1.97508 D1 -3.13356 0.00016 0.00179 0.00114 0.00293 -3.13064 D2 -0.00338 0.00004 0.00069 -0.00102 -0.00033 -0.00371 D3 0.00495 -0.00009 0.00039 -0.00290 -0.00251 0.00244 D4 3.13513 -0.00021 -0.00071 -0.00506 -0.00577 3.12937 D5 0.74040 0.00017 0.00323 0.01696 0.02019 0.76059 D6 -2.41187 0.00005 0.00220 0.01494 0.01713 -2.39474 D7 -2.41187 0.00005 0.00219 0.01494 0.01713 -2.39474 D8 0.71905 -0.00007 0.00116 0.01291 0.01407 0.73313 D9 3.13514 -0.00021 -0.00071 -0.00506 -0.00576 3.12937 D10 -0.00336 0.00004 0.00069 -0.00103 -0.00034 -0.00370 D11 0.00495 -0.00009 0.00039 -0.00290 -0.00251 0.00244 D12 -3.13355 0.00016 0.00178 0.00114 0.00292 -3.13064 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.024542 0.001800 NO RMS Displacement 0.011163 0.001200 NO Predicted change in Energy=-1.454450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328731 -0.904863 0.125556 2 1 0 1.850669 -0.065945 0.563901 3 1 0 1.972497 -1.749879 -0.071839 4 6 0 0.021266 -0.903782 -0.137535 5 1 0 -0.474708 -1.775716 -0.572576 6 6 0 -0.874068 0.230846 0.137536 7 6 0 -0.571092 1.502720 -0.125557 8 1 0 -1.243245 2.325337 0.071841 9 1 0 -1.837427 -0.048782 0.572581 10 1 0 0.366192 1.815282 -0.563907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080902 0.000000 3 H 1.080487 1.804063 0.000000 4 C 1.333673 2.130892 2.127792 0.000000 5 H 2.120887 3.101979 2.498042 1.093397 0.000000 6 C 2.478367 2.773817 3.474196 1.471281 2.165650 7 C 3.077148 2.966646 4.129423 2.478363 3.310174 8 H 4.129423 3.941149 5.193171 3.474196 4.221914 9 H 3.310175 3.688146 4.221910 2.165647 2.480058 10 H 2.966652 2.648515 3.941157 2.773820 3.688150 6 7 8 9 10 6 C 0.000000 7 C 1.333669 0.000000 8 H 2.127792 1.080488 0.000000 9 H 1.093397 2.120887 2.498047 0.000000 10 H 2.130892 1.080901 1.804056 3.101980 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535279 -0.479882 -0.100657 2 1 0 1.207185 -1.409295 -0.544386 3 1 0 2.594085 -0.461798 0.113947 4 6 0 0.720342 0.545843 0.149244 5 1 0 1.090486 1.475324 0.590351 6 6 0 -0.720343 0.545842 -0.149243 7 6 0 -1.535277 -0.479880 0.100657 8 1 0 -2.594084 -0.461803 -0.113950 9 1 0 -1.090484 1.475324 -0.590352 10 1 0 -1.207190 -1.409294 0.544388 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4265500 5.6137470 4.6190599 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6162059219 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000396 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464544304348E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000049233 -0.000375638 -0.000092203 2 1 -0.000083589 0.000146787 0.000013701 3 1 -0.000180401 0.000071104 -0.000016884 4 6 0.000144917 0.000467477 0.000290078 5 1 -0.000020567 -0.000070443 -0.000069178 6 6 0.000488117 0.000028039 -0.000289481 7 6 -0.000376460 0.000044576 0.000091663 8 1 0.000026954 -0.000192515 0.000016909 9 1 -0.000073611 -0.000003430 0.000069281 10 1 0.000123872 -0.000115956 -0.000013886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488117 RMS 0.000191897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325757 RMS 0.000137463 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 5 6 7 DE= -1.52D-05 DEPred=-1.45D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 9.8499D-01 1.1170D-01 Trust test= 1.04D+00 RLast= 3.72D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.02042 0.02168 0.02852 0.02875 Eigenvalues --- 0.02875 0.03511 0.10495 0.15869 0.15999 Eigenvalues --- 0.16000 0.16000 0.16337 0.19951 0.22000 Eigenvalues --- 0.28886 0.32161 0.33012 0.33521 0.35327 Eigenvalues --- 0.35861 0.42302 0.57084 0.85304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.25970161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36736 -0.20949 -0.23046 0.86462 -0.79202 Iteration 1 RMS(Cart)= 0.01280418 RMS(Int)= 0.00006403 Iteration 2 RMS(Cart)= 0.00008822 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04261 0.00008 0.00094 -0.00033 0.00061 2.04322 R2 2.04182 -0.00016 0.00034 -0.00082 -0.00047 2.04135 R3 2.52028 -0.00033 -0.00018 -0.00033 -0.00050 2.51977 R4 2.06622 0.00009 0.00027 0.00015 0.00042 2.06664 R5 2.78032 -0.00032 -0.00008 -0.00049 -0.00058 2.77974 R6 2.52027 -0.00032 -0.00018 -0.00032 -0.00050 2.51977 R7 2.06622 0.00009 0.00027 0.00015 0.00042 2.06664 R8 2.04183 -0.00016 0.00034 -0.00081 -0.00047 2.04135 R9 2.04261 0.00008 0.00094 -0.00033 0.00061 2.04322 A1 1.97509 0.00018 0.00145 0.00042 0.00186 1.97696 A2 2.15646 -0.00013 -0.00185 0.00007 -0.00179 2.15467 A3 2.15160 -0.00005 0.00041 -0.00047 -0.00007 2.15153 A4 2.12062 -0.00012 0.00019 -0.00044 -0.00025 2.12037 A5 2.16557 0.00020 0.00014 0.00078 0.00092 2.16649 A6 1.99691 -0.00008 -0.00032 -0.00034 -0.00067 1.99624 A7 2.16557 0.00020 0.00014 0.00078 0.00092 2.16649 A8 1.99690 -0.00008 -0.00031 -0.00035 -0.00066 1.99624 A9 2.12062 -0.00012 0.00018 -0.00043 -0.00026 2.12037 A10 2.15161 -0.00005 0.00041 -0.00048 -0.00007 2.15153 A11 2.15647 -0.00013 -0.00186 0.00007 -0.00180 2.15467 A12 1.97508 0.00018 0.00145 0.00042 0.00187 1.97695 D1 -3.13064 -0.00002 -0.00077 -0.00058 -0.00135 -3.13199 D2 -0.00371 -0.00002 -0.00065 -0.00060 -0.00124 -0.00495 D3 0.00244 0.00000 -0.00110 0.00062 -0.00048 0.00196 D4 3.12937 0.00001 -0.00098 0.00061 -0.00037 3.12900 D5 0.76059 0.00001 0.02140 0.00246 0.02386 0.78444 D6 -2.39474 0.00002 0.02152 0.00244 0.02396 -2.37078 D7 -2.39474 0.00002 0.02152 0.00244 0.02396 -2.37078 D8 0.73313 0.00002 0.02163 0.00243 0.02406 0.75719 D9 3.12937 0.00001 -0.00098 0.00060 -0.00038 3.12900 D10 -0.00370 -0.00002 -0.00065 -0.00060 -0.00125 -0.00495 D11 0.00244 0.00000 -0.00110 0.00062 -0.00048 0.00196 D12 -3.13064 -0.00002 -0.00077 -0.00058 -0.00135 -3.13199 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.030745 0.001800 NO RMS Displacement 0.012817 0.001200 NO Predicted change in Energy=-2.029725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329289 -0.908881 0.130368 2 1 0 1.849791 -0.074734 0.580170 3 1 0 1.971405 -1.753677 -0.071919 4 6 0 0.023742 -0.900866 -0.140657 5 1 0 -0.472044 -1.766749 -0.588364 6 6 0 -0.870654 0.232575 0.140660 7 6 0 -0.574870 1.504200 -0.130369 8 1 0 -1.247197 2.325156 0.071916 9 1 0 -1.828088 -0.048274 0.588369 10 1 0 0.357443 1.816469 -0.580175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081224 0.000000 3 H 1.080237 1.805230 0.000000 4 C 1.333406 2.129916 2.127299 0.000000 5 H 2.120688 3.101501 2.497465 1.093618 0.000000 6 C 2.478462 2.772801 3.473857 1.470976 2.165101 7 C 3.084925 2.979409 4.135298 2.478464 3.304457 8 H 4.135299 3.950839 5.197784 3.473858 4.216696 9 H 3.304458 3.677984 4.216696 2.165102 2.485299 10 H 2.979411 2.673977 3.950840 2.772804 3.677985 6 7 8 9 10 6 C 0.000000 7 C 1.333407 0.000000 8 H 2.127301 1.080237 0.000000 9 H 1.093618 2.120687 2.497465 0.000000 10 H 2.129917 1.081224 1.805229 3.101501 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539027 -0.477264 -0.102888 2 1 0 1.214721 -1.402594 -0.558559 3 1 0 2.596197 -0.458023 0.118321 4 6 0 0.719285 0.542659 0.153534 5 1 0 1.083846 1.468246 0.607828 6 6 0 -0.719284 0.542659 -0.153534 7 6 0 -1.539028 -0.477264 0.102888 8 1 0 -2.596198 -0.458022 -0.118319 9 1 0 -1.083847 1.468246 -0.607827 10 1 0 -1.214723 -1.402594 0.558560 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5291155 5.5896737 4.6173744 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6077361204 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000404 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464523878748E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000051426 0.000009352 -0.000002448 2 1 -0.000016372 -0.000030001 -0.000018421 3 1 -0.000057669 0.000042842 0.000012695 4 6 -0.000004291 0.000101177 0.000061279 5 1 -0.000036360 -0.000043180 -0.000027794 6 6 0.000097430 -0.000026285 -0.000061512 7 6 0.000020931 0.000046877 0.000002447 8 1 0.000028228 -0.000066209 -0.000012590 9 1 -0.000050312 -0.000025450 0.000027816 10 1 -0.000033013 -0.000009122 0.000018528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101177 RMS 0.000042800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105097 RMS 0.000032949 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.04D-06 DEPred=-2.03D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 9.8499D-01 1.4456D-01 Trust test= 1.01D+00 RLast= 4.82D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.02042 0.02183 0.02832 0.02875 Eigenvalues --- 0.02875 0.03729 0.10021 0.15770 0.15999 Eigenvalues --- 0.16000 0.16000 0.16353 0.19452 0.22000 Eigenvalues --- 0.28868 0.32161 0.33318 0.33521 0.35327 Eigenvalues --- 0.35659 0.41943 0.57084 0.81678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.91357844D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12536 -0.18446 0.00499 0.03183 0.02227 Iteration 1 RMS(Cart)= 0.00444919 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04322 -0.00004 -0.00007 -0.00005 -0.00012 2.04310 R2 2.04135 -0.00007 -0.00016 -0.00005 -0.00021 2.04114 R3 2.51977 -0.00002 -0.00003 0.00007 0.00005 2.51982 R4 2.06664 0.00006 0.00009 0.00017 0.00026 2.06690 R5 2.77974 -0.00011 -0.00030 -0.00004 -0.00035 2.77940 R6 2.51977 -0.00003 -0.00003 0.00007 0.00004 2.51982 R7 2.06664 0.00006 0.00009 0.00017 0.00026 2.06690 R8 2.04135 -0.00007 -0.00016 -0.00005 -0.00021 2.04114 R9 2.04322 -0.00004 -0.00007 -0.00005 -0.00012 2.04310 A1 1.97696 0.00001 0.00005 0.00003 0.00009 1.97704 A2 2.15467 0.00002 0.00012 0.00004 0.00016 2.15483 A3 2.15153 -0.00003 -0.00017 -0.00008 -0.00025 2.15129 A4 2.12037 0.00001 -0.00032 0.00001 -0.00031 2.12006 A5 2.16649 0.00000 0.00037 0.00004 0.00041 2.16690 A6 1.99624 -0.00001 -0.00005 -0.00005 -0.00010 1.99614 A7 2.16649 0.00000 0.00037 0.00004 0.00041 2.16690 A8 1.99624 -0.00001 -0.00005 -0.00005 -0.00010 1.99614 A9 2.12037 0.00001 -0.00032 0.00001 -0.00031 2.12006 A10 2.15153 -0.00003 -0.00017 -0.00008 -0.00025 2.15129 A11 2.15467 0.00002 0.00012 0.00004 0.00016 2.15483 A12 1.97695 0.00001 0.00005 0.00004 0.00009 1.97704 D1 -3.13199 0.00000 0.00002 -0.00008 -0.00005 -3.13204 D2 -0.00495 0.00000 0.00003 0.00014 0.00017 -0.00478 D3 0.00196 -0.00001 0.00012 -0.00036 -0.00023 0.00173 D4 3.12900 0.00000 0.00013 -0.00014 0.00000 3.12899 D5 0.78444 -0.00001 -0.00843 -0.00007 -0.00850 0.77595 D6 -2.37078 -0.00001 -0.00843 0.00014 -0.00828 -2.37906 D7 -2.37078 -0.00001 -0.00843 0.00014 -0.00829 -2.37906 D8 0.75719 0.00000 -0.00842 0.00035 -0.00807 0.74911 D9 3.12900 0.00000 0.00013 -0.00013 0.00000 3.12900 D10 -0.00495 0.00000 0.00003 0.00014 0.00017 -0.00478 D11 0.00196 -0.00001 0.00012 -0.00036 -0.00023 0.00173 D12 -3.13199 0.00000 0.00002 -0.00008 -0.00006 -3.13204 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.011311 0.001800 NO RMS Displacement 0.004448 0.001200 NO Predicted change in Energy=-1.109293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329413 -0.907872 0.128762 2 1 0 1.850664 -0.071927 0.574185 3 1 0 1.971159 -1.753236 -0.071725 4 6 0 0.023222 -0.901489 -0.139310 5 1 0 -0.472935 -1.769547 -0.582709 6 6 0 -0.871382 0.232215 0.139311 7 6 0 -0.573861 1.504085 -0.128764 8 1 0 -1.246825 2.324814 0.071725 9 1 0 -1.831016 -0.048489 0.582715 10 1 0 0.360376 1.816664 -0.574189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081161 0.000000 3 H 1.080126 1.805137 0.000000 4 C 1.333431 2.129974 2.127087 0.000000 5 H 2.120644 3.101520 2.496992 1.093755 0.000000 6 C 2.478590 2.773292 3.473700 1.470793 2.164977 7 C 3.083231 2.975949 4.134068 2.478590 3.306497 8 H 4.134068 3.948578 5.196777 3.473700 4.217936 9 H 3.306497 3.681764 4.217937 2.164978 2.482869 10 H 2.975948 2.665801 3.948579 2.773292 3.681764 6 7 8 9 10 6 C 0.000000 7 C 1.333430 0.000000 8 H 2.127086 1.080126 0.000000 9 H 1.093755 2.120643 2.496990 0.000000 10 H 2.129974 1.081160 1.805136 3.101519 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538236 -0.478010 -0.102018 2 1 0 1.212692 -1.405042 -0.553173 3 1 0 2.595758 -0.458126 0.116900 4 6 0 0.719548 0.543429 0.151852 5 1 0 1.085874 1.470654 0.601694 6 6 0 -0.719548 0.543429 -0.151851 7 6 0 -1.538236 -0.478010 0.102018 8 1 0 -2.595757 -0.458127 -0.116901 9 1 0 -1.085875 1.470653 -0.601695 10 1 0 -1.212692 -1.405042 0.553173 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5096892 5.5958205 4.6169350 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6107860463 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000110 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522538457E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000013547 0.000012248 0.000009186 2 1 -0.000006056 -0.000009021 -0.000003740 3 1 -0.000005242 0.000002361 0.000000569 4 6 -0.000008994 0.000015487 -0.000007392 5 1 -0.000003749 -0.000007899 -0.000003139 6 6 0.000012937 -0.000012698 0.000007563 7 6 0.000015296 0.000010824 -0.000009178 8 1 0.000001007 -0.000005582 -0.000000629 9 1 -0.000008583 -0.000001958 0.000003102 10 1 -0.000010162 -0.000003764 0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015487 RMS 0.000008400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015684 RMS 0.000005766 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.34D-07 DEPred=-1.11D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.66D-02 DXMaxT set to 5.86D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.02042 0.02226 0.02836 0.02875 Eigenvalues --- 0.02875 0.03738 0.10494 0.15000 0.15999 Eigenvalues --- 0.16000 0.16000 0.16256 0.19662 0.22000 Eigenvalues --- 0.28659 0.29597 0.32161 0.33521 0.34674 Eigenvalues --- 0.35327 0.38943 0.57085 0.81455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.41943396D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78857 0.25905 -0.06052 0.00207 0.01083 Iteration 1 RMS(Cart)= 0.00110606 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04310 -0.00001 0.00002 -0.00005 -0.00003 2.04307 R2 2.04114 -0.00001 -0.00001 -0.00002 -0.00002 2.04112 R3 2.51982 0.00000 -0.00004 0.00003 -0.00001 2.51981 R4 2.06690 0.00001 -0.00003 0.00006 0.00002 2.06692 R5 2.77940 -0.00002 0.00000 -0.00002 -0.00002 2.77937 R6 2.51982 0.00000 -0.00004 0.00003 -0.00001 2.51981 R7 2.06690 0.00001 -0.00003 0.00006 0.00002 2.06692 R8 2.04114 0.00000 0.00000 -0.00002 -0.00002 2.04112 R9 2.04310 -0.00001 0.00002 -0.00005 -0.00003 2.04307 A1 1.97704 0.00000 0.00001 0.00001 0.00001 1.97706 A2 2.15483 0.00000 -0.00002 0.00001 0.00000 2.15483 A3 2.15129 0.00000 0.00001 -0.00003 -0.00001 2.15127 A4 2.12006 0.00000 0.00007 0.00002 0.00009 2.12015 A5 2.16690 -0.00001 -0.00008 -0.00003 -0.00011 2.16680 A6 1.99614 0.00001 0.00001 0.00001 0.00002 1.99616 A7 2.16690 -0.00001 -0.00008 -0.00003 -0.00011 2.16680 A8 1.99614 0.00001 0.00001 0.00001 0.00002 1.99616 A9 2.12006 0.00000 0.00007 0.00002 0.00009 2.12015 A10 2.15129 0.00000 0.00001 -0.00003 -0.00001 2.15127 A11 2.15483 0.00000 -0.00002 0.00001 0.00000 2.15483 A12 1.97704 0.00000 0.00000 0.00001 0.00001 1.97706 D1 -3.13204 0.00000 -0.00001 0.00005 0.00004 -3.13200 D2 -0.00478 0.00000 -0.00007 0.00002 -0.00005 -0.00483 D3 0.00173 0.00000 0.00006 -0.00007 0.00000 0.00173 D4 3.12899 0.00000 0.00000 -0.00009 -0.00009 3.12890 D5 0.77595 0.00000 0.00168 0.00046 0.00214 0.77808 D6 -2.37906 0.00000 0.00162 0.00043 0.00205 -2.37701 D7 -2.37906 0.00000 0.00162 0.00043 0.00205 -2.37701 D8 0.74911 0.00000 0.00156 0.00041 0.00197 0.75108 D9 3.12900 0.00000 0.00000 -0.00009 -0.00010 3.12890 D10 -0.00478 0.00000 -0.00007 0.00002 -0.00005 -0.00483 D11 0.00173 0.00000 0.00006 -0.00007 -0.00001 0.00172 D12 -3.13204 0.00000 -0.00001 0.00005 0.00004 -3.13200 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002792 0.001800 NO RMS Displacement 0.001106 0.001200 YES Predicted change in Energy=-1.023267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329391 -0.908080 0.129154 2 1 0 1.850474 -0.072631 0.575662 3 1 0 1.971128 -1.753337 -0.071742 4 6 0 0.023359 -0.901290 -0.139652 5 1 0 -0.472743 -1.768843 -0.584132 6 6 0 -0.871156 0.232302 0.139655 7 6 0 -0.574067 1.504112 -0.129155 8 1 0 -1.246931 2.324808 0.071740 9 1 0 -1.830287 -0.048467 0.584137 10 1 0 0.359647 1.816643 -0.575667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081144 0.000000 3 H 1.080113 1.805121 0.000000 4 C 1.333425 2.129953 2.127064 0.000000 5 H 2.120702 3.101547 2.497056 1.093768 0.000000 6 C 2.478505 2.773149 3.473619 1.470782 2.164990 7 C 3.083593 2.976792 4.134282 2.478505 3.305981 8 H 4.134282 3.949122 5.196898 3.473619 4.217524 9 H 3.305981 3.680851 4.217525 2.164990 2.483440 10 H 2.976792 2.667861 3.949122 2.773150 3.680850 6 7 8 9 10 6 C 0.000000 7 C 1.333425 0.000000 8 H 2.127064 1.080113 0.000000 9 H 1.093768 2.120702 2.497056 0.000000 10 H 2.129953 1.081144 1.805121 3.101547 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538404 -0.477836 -0.102228 2 1 0 1.213218 -1.404428 -0.554502 3 1 0 2.595804 -0.458011 0.117221 4 6 0 0.719452 0.543226 0.152277 5 1 0 1.085346 1.470096 0.603235 6 6 0 -0.719452 0.543226 -0.152277 7 6 0 -1.538404 -0.477836 0.102227 8 1 0 -2.595804 -0.458011 -0.117220 9 1 0 -1.085346 1.470096 -0.603235 10 1 0 -1.213218 -1.404428 0.554502 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145095 5.5945310 4.6172054 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6105325379 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522445002E-01 A.U. after 8 cycles NFock= 7 Conv=0.88D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000005408 0.000002440 0.000005272 2 1 -0.000002044 -0.000001151 -0.000002342 3 1 0.000000827 -0.000001951 -0.000001936 4 6 -0.000002742 -0.000001665 -0.000000240 5 1 0.000001255 -0.000001096 -0.000001035 6 6 -0.000002290 -0.000002238 0.000000222 7 6 0.000003636 0.000004673 -0.000005320 8 1 -0.000001706 0.000001259 0.000001966 9 1 -0.000000755 0.000001457 0.000001053 10 1 -0.000001589 -0.000001728 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000002538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004337 RMS 0.000001858 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -9.35D-09 DEPred=-1.02D-08 R= 9.13D-01 Trust test= 9.13D-01 RLast= 4.11D-03 DXMaxT set to 5.86D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.02042 0.02257 0.02837 0.02875 Eigenvalues --- 0.02875 0.04235 0.10568 0.14869 0.15999 Eigenvalues --- 0.16000 0.16000 0.16251 0.19663 0.22000 Eigenvalues --- 0.28916 0.29219 0.32161 0.33521 0.34736 Eigenvalues --- 0.35327 0.39898 0.57085 0.82825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.07851493D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.88529 0.10187 0.01803 -0.00819 0.00300 Iteration 1 RMS(Cart)= 0.00004374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R2 2.04112 0.00000 0.00000 0.00001 0.00001 2.04112 R3 2.51981 0.00000 0.00000 0.00001 0.00001 2.51981 R4 2.06692 0.00000 -0.00001 0.00001 0.00000 2.06692 R5 2.77937 0.00000 0.00000 0.00000 0.00001 2.77938 R6 2.51981 0.00000 0.00000 0.00001 0.00001 2.51981 R7 2.06692 0.00000 -0.00001 0.00001 0.00000 2.06692 R8 2.04112 0.00000 0.00000 0.00001 0.00001 2.04112 R9 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 A1 1.97706 0.00000 0.00000 0.00001 0.00001 1.97707 A2 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A3 2.15127 0.00000 0.00000 -0.00001 0.00000 2.15127 A4 2.12015 0.00000 0.00000 -0.00001 -0.00001 2.12014 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A7 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A9 2.12015 0.00000 0.00000 -0.00001 -0.00001 2.12014 A10 2.15127 0.00000 0.00000 -0.00001 0.00000 2.15127 A11 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97706 0.00000 0.00000 0.00001 0.00001 1.97707 D1 -3.13200 0.00000 -0.00002 -0.00001 -0.00003 -3.13204 D2 -0.00483 0.00000 0.00000 -0.00001 -0.00002 -0.00484 D3 0.00173 0.00000 0.00001 0.00000 0.00001 0.00174 D4 3.12890 0.00000 0.00003 0.00000 0.00003 3.12893 D5 0.77808 0.00000 -0.00007 0.00000 -0.00008 0.77800 D6 -2.37701 0.00000 -0.00006 0.00000 -0.00006 -2.37707 D7 -2.37701 0.00000 -0.00006 0.00000 -0.00006 -2.37707 D8 0.75108 0.00000 -0.00004 0.00000 -0.00004 0.75104 D9 3.12890 0.00000 0.00003 0.00001 0.00003 3.12893 D10 -0.00483 0.00000 0.00000 -0.00001 -0.00002 -0.00484 D11 0.00172 0.00000 0.00001 0.00000 0.00001 0.00174 D12 -3.13200 0.00000 -0.00002 -0.00002 -0.00003 -3.13204 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.888022D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4627 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2589 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4756 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1484 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3714 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1484 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3714 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4756 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2589 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4627 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2771 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4505 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2766 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0988 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2727 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5808 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) -136.1928 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1927 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 43.0338 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 179.2727 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2766 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0988 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) -179.4504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329391 -0.908080 0.129154 2 1 0 1.850474 -0.072631 0.575662 3 1 0 1.971128 -1.753337 -0.071742 4 6 0 0.023359 -0.901290 -0.139652 5 1 0 -0.472743 -1.768843 -0.584132 6 6 0 -0.871156 0.232302 0.139655 7 6 0 -0.574067 1.504112 -0.129155 8 1 0 -1.246931 2.324808 0.071740 9 1 0 -1.830287 -0.048467 0.584137 10 1 0 0.359647 1.816643 -0.575667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081144 0.000000 3 H 1.080113 1.805121 0.000000 4 C 1.333425 2.129953 2.127064 0.000000 5 H 2.120702 3.101547 2.497056 1.093768 0.000000 6 C 2.478505 2.773149 3.473619 1.470782 2.164990 7 C 3.083593 2.976792 4.134282 2.478505 3.305981 8 H 4.134282 3.949122 5.196898 3.473619 4.217524 9 H 3.305981 3.680851 4.217525 2.164990 2.483440 10 H 2.976792 2.667861 3.949122 2.773150 3.680850 6 7 8 9 10 6 C 0.000000 7 C 1.333425 0.000000 8 H 2.127064 1.080113 0.000000 9 H 1.093768 2.120702 2.497056 0.000000 10 H 2.129953 1.081144 1.805121 3.101547 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538404 -0.477836 -0.102228 2 1 0 1.213218 -1.404428 -0.554502 3 1 0 2.595804 -0.458011 0.117221 4 6 0 0.719452 0.543226 0.152277 5 1 0 1.085346 1.470096 0.603235 6 6 0 -0.719452 0.543226 -0.152277 7 6 0 -1.538404 -0.477836 0.102227 8 1 0 -2.595804 -0.458011 -0.117220 9 1 0 -1.085346 1.470096 -0.603235 10 1 0 -1.213218 -1.404428 0.554502 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145095 5.5945310 4.6172054 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43498 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846220 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.331128 0.000000 0.000000 0.000000 8 H 0.000000 0.851163 0.000000 0.000000 9 H 0.000000 0.000000 0.858772 0.000000 10 H 0.000000 0.000000 0.000000 0.846220 Mulliken charges: 1 1 C -0.331128 2 H 0.153780 3 H 0.148837 4 C -0.112717 5 H 0.141228 6 C -0.112717 7 C -0.331128 8 H 0.148837 9 H 0.141228 10 H 0.153780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028511 4 C 0.028511 6 C 0.028511 7 C -0.028511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061053253793D+01 E-N=-1.143415035030D+02 KE=-1.311230888693D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|SL7514|02-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.3293910559,-0.9080795737,0.1291537167|H,1.850474416 ,-0.0726310519,0.575661976|H,1.9711280787,-1.7533366453,-0.0717422331| C,0.023358976,-0.9012896603,-0.1396522213|H,-0.4727428993,-1.768843106 5,-0.58413196|C,-0.8711559474,0.2323016738,0.1396547044|C,-0.574067351 5,1.5041123047,-0.1291550084|H,-1.2469307781,2.3248076986,0.0717403649 |H,-1.830287011,-0.0484670784,0.5841373593|H,0.3596474606,1.8166434389 ,-0.5756666984||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=8 .831e-009|RMSF=2.538e-006|Dipole=-0.0440871,-0.034789,-0.0000003|PG=C0 1 [X(C4H6)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:17:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3293910559,-0.9080795737,0.1291537167 H,0,1.850474416,-0.0726310519,0.575661976 H,0,1.9711280787,-1.7533366453,-0.0717422331 C,0,0.023358976,-0.9012896603,-0.1396522213 H,0,-0.4727428993,-1.7688431065,-0.58413196 C,0,-0.8711559474,0.2323016738,0.1396547044 C,0,-0.5740673515,1.5041123047,-0.1291550084 H,0,-1.2469307781,2.3248076986,0.0717403649 H,0,-1.830287011,-0.0484670784,0.5841373593 H,0,0.3596474606,1.8166434389,-0.5756666984 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2771 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4627 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2589 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4756 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1484 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3714 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1484 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.3714 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 121.4756 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.2589 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4627 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.2771 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4505 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2766 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0988 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2727 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 44.5808 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) -136.1928 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -136.1927 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 43.0338 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 179.2727 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) -0.2766 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0988 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) -179.4504 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329391 -0.908080 0.129154 2 1 0 1.850474 -0.072631 0.575662 3 1 0 1.971128 -1.753337 -0.071742 4 6 0 0.023359 -0.901290 -0.139652 5 1 0 -0.472743 -1.768843 -0.584132 6 6 0 -0.871156 0.232302 0.139655 7 6 0 -0.574067 1.504112 -0.129155 8 1 0 -1.246931 2.324808 0.071740 9 1 0 -1.830287 -0.048467 0.584137 10 1 0 0.359647 1.816643 -0.575667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081144 0.000000 3 H 1.080113 1.805121 0.000000 4 C 1.333425 2.129953 2.127064 0.000000 5 H 2.120702 3.101547 2.497056 1.093768 0.000000 6 C 2.478505 2.773149 3.473619 1.470782 2.164990 7 C 3.083593 2.976792 4.134282 2.478505 3.305981 8 H 4.134282 3.949122 5.196898 3.473619 4.217524 9 H 3.305981 3.680851 4.217525 2.164990 2.483440 10 H 2.976792 2.667861 3.949122 2.773150 3.680850 6 7 8 9 10 6 C 0.000000 7 C 1.333425 0.000000 8 H 2.127064 1.080113 0.000000 9 H 1.093768 2.120702 2.497056 0.000000 10 H 2.129953 1.081144 1.805121 3.101547 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538404 -0.477836 -0.102228 2 1 0 1.213218 -1.404428 -0.554502 3 1 0 2.595804 -0.458011 0.117221 4 6 0 0.719452 0.543226 0.152277 5 1 0 1.085346 1.470096 0.603235 6 6 0 -0.719452 0.543226 -0.152277 7 6 0 -1.538404 -0.477836 0.102227 8 1 0 -2.595804 -0.458011 -0.117220 9 1 0 -1.085346 1.470096 -0.603235 10 1 0 -1.213218 -1.404428 0.554502 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145095 5.5945310 4.6172054 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6105325379 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522445002E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0035 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43498 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846220 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.331128 0.000000 0.000000 0.000000 8 H 0.000000 0.851163 0.000000 0.000000 9 H 0.000000 0.000000 0.858772 0.000000 10 H 0.000000 0.000000 0.000000 0.846220 Mulliken charges: 1 1 C -0.331128 2 H 0.153780 3 H 0.148837 4 C -0.112717 5 H 0.141228 6 C -0.112717 7 C -0.331128 8 H 0.148837 9 H 0.141228 10 H 0.153780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028511 4 C 0.028511 6 C 0.028511 7 C -0.028511 APT charges: 1 1 C -0.427445 2 H 0.168151 3 H 0.195532 4 C -0.085375 5 H 0.149129 6 C -0.085375 7 C -0.427445 8 H 0.195532 9 H 0.149129 10 H 0.168151 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063762 4 C 0.063753 6 C 0.063753 7 C -0.063762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061053253793D+01 E-N=-1.143415035024D+02 KE=-1.311230888691D+01 Exact polarizability: 50.205 0.000 36.604 -3.204 0.000 11.226 Approx polarizability: 30.369 0.000 29.169 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6102 -1.3134 -0.1564 0.3787 0.4565 2.9645 Low frequencies --- 77.9204 281.9597 431.3412 Diagonal vibrational polarizability: 1.8277138 2.9966476 5.6199884 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 -- 77.9204 281.9597 431.3412 Red. masses -- 1.6803 2.2351 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1996 0.7314 7.4270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 8 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 9 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6921 675.2045 915.3993 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8408 0.5700 5.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 -0.03 2 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 4 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 7 6 -0.05 -0.03 0.02 0.02 0.02 0.00 0.12 -0.01 0.03 8 1 -0.11 0.38 0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 9 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 10 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3384 972.9727 1038.6882 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9800 4.7877 38.7205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 2 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 8 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 9 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1702 1046.8668 1136.8746 Red. masses -- 1.3421 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0991 134.8364 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 2 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 3 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 4 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 5 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 7 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 8 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 9 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 10 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3602 1285.9646 1328.6416 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3136 0.2118 10.9226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 2 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 8 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 9 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5169 1778.4338 1789.4718 Red. masses -- 1.2725 8.4040 9.0932 Frc consts -- 1.3675 15.6608 17.1559 IR Inten -- 24.4799 2.3347 0.9388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 8 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 9 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5612 2723.5994 2746.5557 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3433 0.0515 73.6031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 2 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 3 1 0.39 -0.02 0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 4 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 5 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 0.19 0.50 0.24 6 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 7 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 8 1 0.39 0.02 0.07 0.42 0.02 0.08 0.29 0.01 0.05 9 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 10 1 0.11 -0.38 0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.6226 2784.5632 2790.5984 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3941 140.9817 74.6945 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 2 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 3 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.49 0.01 0.10 4 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 6 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 8 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 9 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88484 322.59026 390.87306 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03253 0.26849 0.22159 Rotational constants (GHZ): 21.51451 5.59453 4.61721 Zero-point vibrational energy 206184.3 (Joules/Mol) 49.27922 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.11 405.68 620.60 865.70 971.47 (Kelvin) 1317.05 1345.74 1399.89 1494.44 1503.76 1506.21 1635.71 1811.94 1850.21 1911.62 1943.09 2558.77 2574.65 3915.71 3918.65 3951.68 3960.41 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.863 Vibration 1 0.599 1.964 3.943 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249741D-23 -23.602510 -54.346787 Total V=0 0.330649D+13 12.519368 28.826909 Vib (Bot) 0.434357D-35 -35.362153 -81.424367 Vib (Bot) 1 0.264384D+01 0.422235 0.972233 Vib (Bot) 2 0.681170D+00 -0.166744 -0.383943 Vib (Bot) 3 0.403523D+00 -0.394131 -0.907521 Vib (Bot) 4 0.247734D+00 -0.606014 -1.395398 Vib (V=0) 0.575074D+01 0.759724 1.749329 Vib (V=0) 1 0.319071D+01 0.503887 1.160242 Vib (V=0) 2 0.134498D+01 0.128716 0.296380 Vib (V=0) 3 0.114252D+01 0.057864 0.133236 Vib (V=0) 4 0.105801D+01 0.024489 0.056387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368156D+05 4.566032 10.513676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005409 0.000002441 0.000005270 2 1 -0.000002044 -0.000001152 -0.000002341 3 1 0.000000827 -0.000001951 -0.000001936 4 6 -0.000002743 -0.000001665 -0.000000239 5 1 0.000001256 -0.000001096 -0.000001035 6 6 -0.000002290 -0.000002239 0.000000222 7 6 0.000003636 0.000004673 -0.000005319 8 1 -0.000001706 0.000001259 0.000001965 9 1 -0.000000755 0.000001458 0.000001053 10 1 -0.000001589 -0.000001728 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000002539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004336 RMS 0.000001858 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42688 0.77719 0.78882 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04305 R2 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R3 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R6 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R7 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R8 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R9 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04305 A1 1.97706 0.00000 0.00000 0.00002 0.00002 1.97708 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A4 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99616 0.00000 0.00000 0.00002 0.00002 1.99617 A7 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99616 0.00000 0.00000 0.00002 0.00002 1.99617 A9 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12013 A10 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97706 0.00000 0.00000 0.00002 0.00002 1.97708 D1 -3.13200 0.00000 0.00000 -0.00003 -0.00003 -3.13203 D2 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D3 0.00173 0.00000 0.00000 0.00001 0.00001 0.00174 D4 3.12890 0.00000 0.00000 0.00003 0.00003 3.12893 D5 0.77808 0.00000 0.00000 -0.00010 -0.00010 0.77798 D6 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D7 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D8 0.75108 0.00000 0.00000 -0.00007 -0.00007 0.75101 D9 3.12890 0.00000 0.00000 0.00003 0.00003 3.12893 D10 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D11 0.00172 0.00000 0.00000 0.00001 0.00001 0.00174 D12 -3.13200 0.00000 0.00000 -0.00003 -0.00003 -3.13203 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.331544D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4627 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2589 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4756 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1484 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3714 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1484 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3714 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4756 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2589 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4627 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2771 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4505 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2766 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0988 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2727 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5808 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) -136.1928 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1927 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 43.0338 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 179.2727 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2766 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0988 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) -179.4504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|SL7514|02-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.3293910559,-0.9080795737,0.1291537167|H,1.8504 74416,-0.0726310519,0.575661976|H,1.9711280787,-1.7533366453,-0.071742 2331|C,0.023358976,-0.9012896603,-0.1396522213|H,-0.4727428993,-1.7688 431065,-0.58413196|C,-0.8711559474,0.2323016738,0.1396547044|C,-0.5740 673515,1.5041123047,-0.1291550084|H,-1.2469307781,2.3248076986,0.07174 03649|H,-1.830287011,-0.0484670784,0.5841373593|H,0.3596474606,1.81664 34389,-0.5756666984||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|R MSD=9.637e-010|RMSF=2.539e-006|ZeroPoint=0.0785314|Thermal=0.0834483|D ipole=-0.0440871,-0.034789,-0.0000003|DipoleDeriv=-0.4402865,0.1092875 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COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:17:51 2017.