Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.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 -5.17028 1.7772 0. H -4.65415 2.69511 -0.18961 H -6.22318 1.78703 0.19027 C -4.495 0.60222 0. H -5.01113 -0.31569 -0.18961 C -2.97961 0.58808 0.27384 H -2.44645 -0.33963 0.27384 C -2.31903 1.74658 0.51482 H -2.84678 2.67737 0.51613 H -1.26608 1.73043 0.70444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -156.33 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 23.67 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 23.67 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -156.33 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.170279 1.777199 0.000000 2 1 0 -4.654154 2.695111 -0.189614 3 1 0 -6.223180 1.787026 0.190267 4 6 0 -4.495004 0.602222 0.000000 5 1 0 -5.011128 -0.315690 -0.189614 6 6 0 -2.979613 0.588079 0.273842 7 1 0 -2.446449 -0.339626 0.273842 8 6 0 -2.319025 1.746578 0.514823 9 1 0 -2.846785 2.677367 0.516126 10 1 0 -1.266084 1.730427 0.704436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.031890 2.456582 1.070000 0.000000 6 C 2.507591 2.731019 3.459073 1.540000 2.271265 7 H 3.460518 3.781320 4.335127 2.271265 2.606327 8 C 2.897521 2.617016 3.917831 2.511867 3.463611 9 H 2.544663 1.940353 3.506984 2.699859 3.760431 10 H 3.967512 3.634414 4.984012 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 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 -1.449518 -0.543651 0.006305 2 1 0 -0.983441 -1.440938 0.356374 3 1 0 -2.456050 -0.571889 -0.355629 4 6 0 -0.769383 0.628443 0.019760 5 1 0 -1.298636 1.558113 0.042214 6 6 0 0.770510 0.622316 0.002672 7 1 0 1.307510 1.547744 0.013295 8 6 0 1.447816 -0.551147 -0.025772 9 1 0 0.916323 -1.479748 -0.036513 10 1 0 2.517749 -0.549048 -0.037531 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9792530 6.1199319 4.6507951 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 70.7317148790 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=887893. 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) = 0.622642577612E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.02859 -0.93495 -0.79585 -0.67932 -0.62546 Alpha occ. eigenvalues -- -0.54279 -0.52269 -0.47038 -0.45128 -0.41726 Alpha occ. eigenvalues -- -0.34765 Alpha virt. eigenvalues -- 0.00887 0.06343 0.14798 0.19110 0.20954 Alpha virt. eigenvalues -- 0.21687 0.21818 0.22839 0.23478 0.23701 Alpha virt. eigenvalues -- 0.24822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.337961 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844571 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848332 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107254 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861761 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110537 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.863120 0.000000 0.000000 0.000000 8 C 0.000000 4.330493 0.000000 0.000000 9 H 0.000000 0.000000 0.845110 0.000000 10 H 0.000000 0.000000 0.000000 0.850862 Mulliken charges: 1 1 C -0.337961 2 H 0.155429 3 H 0.151668 4 C -0.107254 5 H 0.138239 6 C -0.110537 7 H 0.136880 8 C -0.330493 9 H 0.154890 10 H 0.149138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030863 4 C 0.030985 6 C 0.026344 8 C -0.026465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0054 Y= 0.1380 Z= 0.0403 Tot= 0.1439 N-N= 7.073171487896D+01 E-N=-1.146201668744D+02 KE=-1.308632234425D+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 0.012848641 -0.029802718 -0.001752481 2 1 -0.002559701 0.009164951 0.008670380 3 1 -0.005896941 0.005625172 -0.008855538 4 6 0.035722296 0.024028952 0.009415038 5 1 0.002292118 -0.010041795 0.008090774 6 6 -0.032024274 0.027559951 -0.012210081 7 1 -0.004041254 -0.009457935 -0.001296787 8 6 -0.014747707 -0.031893772 -0.005617015 9 1 0.004398294 0.008400841 0.001566854 10 1 0.004008528 0.006416354 0.001988856 ------------------------------------------------------------------- Cartesian Forces: Max 0.035722296 RMS 0.015211917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044506510 RMS 0.011067272 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.88642023D-02 EMin= 2.36824082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10107105 RMS(Int)= 0.00611347 Iteration 2 RMS(Cart)= 0.00723143 RMS(Int)= 0.00021529 Iteration 3 RMS(Cart)= 0.00003786 RMS(Int)= 0.00021304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00509 0.00000 0.01302 0.01302 2.03502 R2 2.02201 0.00428 0.00000 0.01094 0.01094 2.03295 R3 2.56096 -0.01520 0.00000 -0.02724 -0.02724 2.53372 R4 2.02201 0.00608 0.00000 0.01553 0.01553 2.03754 R5 2.91018 -0.04451 0.00000 -0.14638 -0.14638 2.76380 R6 2.02201 0.00619 0.00000 0.01582 0.01582 2.03782 R7 2.56096 -0.01806 0.00000 -0.03235 -0.03235 2.52861 R8 2.02201 0.00514 0.00000 0.01314 0.01314 2.03515 R9 2.02201 0.00420 0.00000 0.01074 0.01074 2.03274 A1 2.09241 -0.00961 0.00000 -0.05374 -0.05374 2.03867 A2 2.09836 0.00597 0.00000 0.03338 0.03338 2.13173 A3 2.09241 0.00364 0.00000 0.02036 0.02036 2.11277 A4 2.09836 0.00117 0.00000 0.01604 0.01598 2.11433 A5 2.09241 0.01356 0.00000 0.05675 0.05669 2.14910 A6 2.09241 -0.01472 0.00000 -0.07280 -0.07285 2.01956 A7 2.09241 -0.01485 0.00000 -0.07396 -0.07406 2.01836 A8 2.09836 0.01290 0.00000 0.05401 0.05391 2.15226 A9 2.09241 0.00195 0.00000 0.01995 0.01984 2.11226 A10 2.09836 0.00652 0.00000 0.03643 0.03641 2.13477 A11 2.09241 0.00339 0.00000 0.01895 0.01893 2.11135 A12 2.09241 -0.00990 0.00000 -0.05537 -0.05538 2.03703 D1 -2.72847 -0.00748 0.00000 -0.16092 -0.16067 -2.88914 D2 0.41312 -0.00819 0.00000 -0.18207 -0.18232 0.23080 D3 0.41312 -0.00766 0.00000 -0.16484 -0.16459 0.24853 D4 -2.72847 -0.00837 0.00000 -0.18599 -0.18624 -2.91471 D5 3.14159 0.00014 0.00000 0.00839 0.00848 -3.13311 D6 0.00000 0.00105 0.00000 0.03549 0.03488 0.03488 D7 0.00000 -0.00056 0.00000 -0.01270 -0.01209 -0.01209 D8 -3.14159 0.00034 0.00000 0.01440 0.01431 -3.12728 D9 0.00000 -0.00055 0.00000 -0.01560 -0.01593 -0.01593 D10 3.14159 -0.00096 0.00000 -0.02464 -0.02498 3.11662 D11 3.14159 0.00036 0.00000 0.01150 0.01184 -3.12976 D12 0.00000 -0.00005 0.00000 0.00246 0.00279 0.00279 Item Value Threshold Converged? Maximum Force 0.044507 0.000450 NO RMS Force 0.011067 0.000300 NO Maximum Displacement 0.283795 0.001800 NO RMS Displacement 0.103014 0.001200 NO Predicted change in Energy=-1.107814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.188409 1.762271 0.001415 2 1 0 -4.734944 2.736432 -0.069752 3 1 0 -6.262987 1.728970 0.040089 4 6 0 -4.459886 0.637224 0.036471 5 1 0 -4.914971 -0.327007 -0.123874 6 6 0 -3.015100 0.627131 0.263441 7 1 0 -2.548873 -0.345237 0.259618 8 6 0 -2.299647 1.734076 0.494228 9 1 0 -2.745578 2.714182 0.513437 10 1 0 -1.241307 1.680651 0.679036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076887 0.000000 3 H 1.075790 1.833566 0.000000 4 C 1.340785 2.119815 2.107865 0.000000 5 H 2.110817 3.069202 2.463955 1.078219 0.000000 6 C 2.465862 2.741903 3.436962 1.462541 2.160996 7 H 3.387537 3.792634 4.259715 2.160323 2.397044 8 C 2.930632 2.693225 3.989277 2.465615 3.386744 9 H 2.671278 2.073205 3.683323 2.734977 3.789625 10 H 4.005677 3.725702 5.062397 3.443963 4.262765 6 7 8 9 10 6 C 0.000000 7 H 1.078369 0.000000 8 C 1.338082 2.107296 0.000000 9 H 2.119180 3.076225 1.076954 0.000000 10 H 2.104511 2.447419 1.075682 1.832605 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 -1.466414 -0.523323 0.005357 2 1 0 -1.040159 -1.488573 0.220494 3 1 0 -2.520524 -0.495008 -0.207654 4 6 0 -0.730254 0.597289 0.004275 5 1 0 -1.195294 1.569975 0.017478 6 6 0 0.732260 0.593038 0.012027 7 1 0 1.201741 1.563824 0.018445 8 6 0 1.464122 -0.526754 -0.018124 9 1 0 1.017060 -1.506371 -0.035854 10 1 0 2.538888 -0.485355 -0.034117 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0872425 6.1339196 4.7078597 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 71.0574961493 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002359 0.000056 -0.000607 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.503672139332E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0038 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 0.001295249 -0.009150221 -0.000960516 2 1 -0.002780055 0.003623457 0.005369593 3 1 -0.002571290 0.003827122 -0.005307473 4 6 -0.001257456 0.008763095 -0.001838087 5 1 -0.003824413 -0.007117067 0.004730713 6 6 0.000836949 0.006396809 -0.002462681 7 1 0.002916813 -0.006864280 -0.000565436 8 6 -0.000190549 -0.006997071 -0.000252923 9 1 0.002914897 0.003301463 0.000591445 10 1 0.002659855 0.004216694 0.000695364 ------------------------------------------------------------------- Cartesian Forces: Max 0.009150221 RMS 0.004291968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008717185 RMS 0.004099625 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= -1.19D-02 DEPred=-1.11D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D-01 1.2532D+00 Trust test= 1.07D+00 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01533 0.02336 0.02681 Eigenvalues --- 0.02681 0.02688 0.13906 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16324 0.20175 0.22001 Eigenvalues --- 0.34143 0.37050 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39022 0.53901 0.56607 RFO step: Lambda=-4.39823333D-03 EMin= 2.36897021D-03 Quartic linear search produced a step of 0.24965. Iteration 1 RMS(Cart)= 0.09988325 RMS(Int)= 0.00532722 Iteration 2 RMS(Cart)= 0.00569735 RMS(Int)= 0.00006005 Iteration 3 RMS(Cart)= 0.00002741 RMS(Int)= 0.00005485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 0.00175 0.00325 0.00464 0.00789 2.04291 R2 2.03295 0.00226 0.00273 0.00645 0.00918 2.04213 R3 2.53372 0.00080 -0.00680 0.00383 -0.00297 2.53075 R4 2.03754 0.00728 0.00388 0.02236 0.02623 2.06377 R5 2.76380 0.00872 -0.03654 0.04948 0.01294 2.77674 R6 2.03782 0.00745 0.00395 0.02291 0.02686 2.06468 R7 2.52861 0.00349 -0.00808 0.01025 0.00218 2.53078 R8 2.03515 0.00181 0.00328 0.00481 0.00809 2.04324 R9 2.03274 0.00253 0.00268 0.00733 0.01002 2.04276 A1 2.03867 -0.00562 -0.01342 -0.03605 -0.04948 1.98920 A2 2.13173 0.00274 0.00833 0.01683 0.02515 2.15688 A3 2.11277 0.00288 0.00508 0.01926 0.02433 2.13710 A4 2.11433 -0.00340 0.00399 -0.01972 -0.01586 2.09847 A5 2.14910 0.00739 0.01415 0.03505 0.04906 2.19817 A6 2.01956 -0.00399 -0.01819 -0.01471 -0.03304 1.98652 A7 2.01836 -0.00398 -0.01849 -0.01479 -0.03337 1.98499 A8 2.15226 0.00708 0.01346 0.03363 0.04700 2.19926 A9 2.11226 -0.00310 0.00495 -0.01820 -0.01334 2.09892 A10 2.13477 0.00255 0.00909 0.01513 0.02419 2.15896 A11 2.11135 0.00315 0.00473 0.02142 0.02611 2.13746 A12 2.03703 -0.00570 -0.01383 -0.03642 -0.05028 1.98675 D1 -2.88914 -0.00492 -0.04011 -0.15033 -0.19043 -3.07957 D2 0.23080 -0.00449 -0.04552 -0.11460 -0.16013 0.07067 D3 0.24853 -0.00472 -0.04109 -0.14111 -0.18218 0.06635 D4 -2.91471 -0.00429 -0.04650 -0.10537 -0.15188 -3.06659 D5 -3.13311 0.00010 0.00212 0.01303 0.01517 -3.11794 D6 0.03488 -0.00017 0.00871 -0.01467 -0.00601 0.02886 D7 -0.01209 0.00050 -0.00302 0.04688 0.04391 0.03182 D8 -3.12728 0.00023 0.00357 0.01918 0.02272 -3.10456 D9 -0.01593 -0.00008 -0.00398 0.00680 0.00279 -0.01315 D10 3.11662 0.00031 -0.00624 0.02456 0.01829 3.13490 D11 -3.12976 -0.00036 0.00296 -0.02245 -0.01946 3.13397 D12 0.00279 0.00003 0.00070 -0.00469 -0.00396 -0.00117 Item Value Threshold Converged? Maximum Force 0.008717 0.000450 NO RMS Force 0.004100 0.000300 NO Maximum Displacement 0.281416 0.001800 NO RMS Displacement 0.100162 0.001200 NO Predicted change in Energy=-3.322106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.243642 1.751013 -0.007419 2 1 0 -4.863508 2.761514 0.048057 3 1 0 -6.317843 1.690954 -0.108830 4 6 0 -4.465216 0.662685 0.048135 5 1 0 -4.900831 -0.331641 -0.071195 6 6 0 -3.013223 0.651320 0.273278 7 1 0 -2.573618 -0.348796 0.257463 8 6 0 -2.241588 1.724325 0.489578 9 1 0 -2.616233 2.738371 0.510039 10 1 0 -1.176001 1.648948 0.655002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081061 0.000000 3 H 1.080648 1.812678 0.000000 4 C 1.339213 2.136286 2.124665 0.000000 5 H 2.111642 3.095678 2.469864 1.092101 0.000000 6 C 2.502576 2.815528 3.485306 1.469388 2.155907 7 H 3.407109 3.868007 4.279483 2.155239 2.350368 8 C 3.043033 2.853974 4.120080 2.503292 3.407790 9 H 2.854105 2.294386 3.896408 2.817901 3.870684 10 H 4.122490 3.899217 5.198437 3.487110 4.280707 6 7 8 9 10 6 C 0.000000 7 H 1.092581 0.000000 8 C 1.339234 2.112333 0.000000 9 H 2.137625 3.097775 1.081234 0.000000 10 H 2.125173 2.470294 1.080982 1.811664 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 -1.521389 -0.509393 0.004644 2 1 0 -1.145680 -1.520350 0.078811 3 1 0 -2.597540 -0.445304 -0.070129 4 6 0 -0.734986 0.574599 -0.000166 5 1 0 -1.175734 1.573631 -0.019153 6 6 0 0.734379 0.574296 0.007894 7 1 0 1.174209 1.574283 0.025547 8 6 0 1.521609 -0.508985 -0.009940 9 1 0 1.146536 -1.523021 -0.020911 10 1 0 2.600534 -0.442341 -0.008759 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8801539 5.7708649 4.5224687 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 70.5904801337 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000831 0.000332 -0.000869 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.472199010429E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.004283447 -0.004272343 0.000448534 2 1 -0.000800567 -0.000408429 0.001307592 3 1 0.000429930 0.000949407 -0.001680236 4 6 -0.000977870 0.004946047 0.000708744 5 1 -0.001113145 -0.001167062 0.001002766 6 6 0.001247399 0.004814713 -0.000887371 7 1 0.000955029 -0.000874483 0.000193877 8 6 -0.004054949 -0.004181244 -0.001559861 9 1 0.000468093 -0.000605758 0.000332914 10 1 -0.000437367 0.000799153 0.000133042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004946047 RMS 0.002143983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005690439 RMS 0.001747197 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.15D-03 DEPred=-3.32D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1154D+00 Trust test= 9.47D-01 RLast= 3.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01557 0.02154 0.02681 Eigenvalues --- 0.02684 0.02698 0.13872 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16332 0.21831 0.22027 Eigenvalues --- 0.34279 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37272 0.38010 0.53891 0.60275 RFO step: Lambda=-5.50514778D-04 EMin= 2.37438139D-03 Quartic linear search produced a step of 0.13452. Iteration 1 RMS(Cart)= 0.03020447 RMS(Int)= 0.00077533 Iteration 2 RMS(Cart)= 0.00080519 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04291 -0.00060 0.00106 -0.00194 -0.00088 2.04203 R2 2.04213 -0.00032 0.00123 -0.00108 0.00016 2.04229 R3 2.53075 -0.00531 -0.00040 -0.01081 -0.01121 2.51954 R4 2.06377 0.00140 0.00353 0.00418 0.00770 2.07148 R5 2.77674 -0.00207 0.00174 -0.00599 -0.00425 2.77249 R6 2.06468 0.00118 0.00361 0.00352 0.00714 2.07181 R7 2.53078 -0.00569 0.00029 -0.01152 -0.01122 2.51956 R8 2.04324 -0.00072 0.00109 -0.00233 -0.00124 2.04200 R9 2.04276 -0.00047 0.00135 -0.00150 -0.00016 2.04260 A1 1.98920 -0.00095 -0.00666 -0.00594 -0.01262 1.97658 A2 2.15688 0.00005 0.00338 -0.00011 0.00325 2.16014 A3 2.13710 0.00090 0.00327 0.00610 0.00935 2.14645 A4 2.09847 0.00080 -0.00213 0.00289 0.00071 2.09918 A5 2.19817 -0.00247 0.00660 -0.01329 -0.00673 2.19143 A6 1.98652 0.00167 -0.00444 0.01052 0.00603 1.99256 A7 1.98499 0.00190 -0.00449 0.01196 0.00746 1.99246 A8 2.19926 -0.00266 0.00632 -0.01426 -0.00795 2.19132 A9 2.09892 0.00076 -0.00179 0.00229 0.00049 2.09941 A10 2.15896 -0.00014 0.00325 -0.00152 0.00171 2.16067 A11 2.13746 0.00087 0.00351 0.00593 0.00942 2.14688 A12 1.98675 -0.00073 -0.00676 -0.00434 -0.01113 1.97562 D1 -3.07957 -0.00103 -0.02562 -0.02914 -0.05477 -3.13434 D2 0.07067 -0.00132 -0.02154 -0.04755 -0.06908 0.00159 D3 0.06635 -0.00135 -0.02451 -0.04179 -0.06631 0.00004 D4 -3.06659 -0.00163 -0.02043 -0.06021 -0.08062 3.13597 D5 -3.11794 0.00013 0.00204 0.01228 0.01433 -3.10361 D6 0.02886 0.00019 -0.00081 0.01413 0.01334 0.04221 D7 0.03182 -0.00014 0.00591 -0.00509 0.00080 0.03263 D8 -3.10456 -0.00007 0.00306 -0.00324 -0.00019 -3.10475 D9 -0.01315 0.00022 0.00037 0.00973 0.01011 -0.00303 D10 3.13490 -0.00015 0.00246 -0.00507 -0.00261 3.13229 D11 3.13397 0.00029 -0.00262 0.01167 0.00905 -3.14017 D12 -0.00117 -0.00008 -0.00053 -0.00313 -0.00367 -0.00484 Item Value Threshold Converged? Maximum Force 0.005690 0.000450 NO RMS Force 0.001747 0.000300 NO Maximum Displacement 0.104267 0.001800 NO RMS Displacement 0.030186 0.001200 NO Predicted change in Energy=-3.152617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.231872 1.748271 -0.001380 2 1 0 -4.852848 2.755406 0.097138 3 1 0 -6.299550 1.708265 -0.164006 4 6 0 -4.466003 0.658743 0.061956 5 1 0 -4.910580 -0.336679 -0.052466 6 6 0 -3.014191 0.647448 0.273161 7 1 0 -2.565985 -0.352955 0.255701 8 6 0 -2.252226 1.722166 0.478258 9 1 0 -2.633755 2.732714 0.507868 10 1 0 -1.184691 1.665313 0.637877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080595 0.000000 3 H 1.080732 1.804895 0.000000 4 C 1.333281 2.132342 2.124722 0.000000 5 H 2.110179 3.096240 2.474565 1.096178 0.000000 6 C 2.491044 2.802701 3.479947 1.467139 2.161211 7 H 3.404144 3.862226 4.285357 2.161282 2.364816 8 C 3.018116 2.824194 4.097990 2.490981 3.404021 9 H 2.824655 2.256898 3.865095 2.803092 3.862522 10 H 4.098196 3.864722 5.177513 3.480213 4.285650 6 7 8 9 10 6 C 0.000000 7 H 1.096357 0.000000 8 C 1.333295 2.110476 0.000000 9 H 2.132640 3.096698 1.080578 0.000000 10 H 2.125120 2.475367 1.080899 1.804448 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 -1.509055 -0.508655 0.004852 2 1 0 -1.127777 -1.519386 0.031957 3 1 0 -2.588659 -0.460053 -0.003859 4 6 0 -0.733551 0.575803 -0.008659 5 1 0 -1.182154 1.575766 -0.029548 6 6 0 0.733485 0.575918 0.008728 7 1 0 1.181885 1.576136 0.031104 8 6 0 1.509045 -0.508512 -0.005159 9 1 0 1.128312 -1.519525 -0.028461 10 1 0 2.588852 -0.460265 0.000231 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8426587 5.8450909 4.5654177 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 70.7040231657 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000045 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469331947086E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 -0.001175625 0.002075624 -0.000520794 2 1 -0.000147728 0.000210596 0.000175092 3 1 0.000046864 0.000198040 0.000214105 4 6 0.000311328 -0.002863704 -0.000526139 5 1 0.000159470 0.000403285 0.000251605 6 6 -0.000222961 -0.002905331 0.000001607 7 1 -0.000202475 0.000519023 -0.000042310 8 6 0.001282555 0.001989746 0.000742001 9 1 0.000066922 0.000201324 -0.000018620 10 1 -0.000118351 0.000171396 -0.000276546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905331 RMS 0.001001569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002769581 RMS 0.000735790 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.87D-04 DEPred=-3.15D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4270D+00 4.2759D-01 Trust test= 9.09D-01 RLast= 1.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01518 0.01547 0.02023 0.02682 Eigenvalues --- 0.02689 0.02787 0.13857 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16298 0.21289 0.22001 Eigenvalues --- 0.34469 0.37186 0.37229 0.37230 0.37230 Eigenvalues --- 0.37252 0.38663 0.54010 0.68184 RFO step: Lambda=-4.00394664D-05 EMin= 2.36447456D-03 Quartic linear search produced a step of -0.08621. Iteration 1 RMS(Cart)= 0.00925587 RMS(Int)= 0.00004521 Iteration 2 RMS(Cart)= 0.00005173 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04203 0.00016 0.00008 0.00016 0.00024 2.04227 R2 2.04229 -0.00009 -0.00001 -0.00034 -0.00035 2.04193 R3 2.51954 0.00277 0.00097 0.00311 0.00408 2.52362 R4 2.07148 -0.00046 -0.00066 -0.00060 -0.00127 2.07021 R5 2.77249 0.00086 0.00037 0.00105 0.00141 2.77390 R6 2.07181 -0.00056 -0.00062 -0.00093 -0.00155 2.07027 R7 2.51956 0.00268 0.00097 0.00281 0.00378 2.52334 R8 2.04200 0.00016 0.00011 0.00012 0.00023 2.04222 R9 2.04260 -0.00017 0.00001 -0.00060 -0.00059 2.04201 A1 1.97658 -0.00027 0.00109 -0.00244 -0.00136 1.97522 A2 2.16014 0.00012 -0.00028 0.00079 0.00050 2.16064 A3 2.14645 0.00015 -0.00081 0.00170 0.00088 2.14733 A4 2.09918 0.00033 -0.00006 0.00198 0.00191 2.10109 A5 2.19143 -0.00065 0.00058 -0.00440 -0.00382 2.18761 A6 1.99256 0.00032 -0.00052 0.00245 0.00192 1.99448 A7 1.99246 0.00034 -0.00064 0.00274 0.00209 1.99454 A8 2.19132 -0.00063 0.00069 -0.00445 -0.00377 2.18755 A9 2.09941 0.00030 -0.00004 0.00173 0.00169 2.10109 A10 2.16067 0.00008 -0.00015 0.00037 0.00021 2.16089 A11 2.14688 0.00011 -0.00081 0.00141 0.00059 2.14747 A12 1.97562 -0.00018 0.00096 -0.00174 -0.00079 1.97483 D1 -3.13434 -0.00024 0.00472 -0.01546 -0.01073 3.13811 D2 0.00159 -0.00008 0.00596 -0.00937 -0.00342 -0.00183 D3 0.00004 0.00009 0.00572 -0.00622 -0.00050 -0.00046 D4 3.13597 0.00025 0.00695 -0.00013 0.00682 -3.14040 D5 -3.10361 0.00002 -0.00124 0.01711 0.01588 -3.08773 D6 0.04221 -0.00009 -0.00115 0.01192 0.01077 0.05298 D7 0.03263 0.00017 -0.00007 0.02287 0.02280 0.05543 D8 -3.10475 0.00006 0.00002 0.01768 0.01770 -3.08705 D9 -0.00303 0.00002 -0.00087 0.00291 0.00204 -0.00099 D10 3.13229 0.00029 0.00022 0.00978 0.01001 -3.14089 D11 -3.14017 -0.00009 -0.00078 -0.00257 -0.00335 3.13966 D12 -0.00484 0.00017 0.00032 0.00429 0.00461 -0.00023 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.022852 0.001800 NO RMS Displacement 0.009269 0.001200 NO Predicted change in Energy=-2.260676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.228486 1.749357 -0.006922 2 1 0 -4.845736 2.755440 0.089310 3 1 0 -6.297166 1.714096 -0.162672 4 6 0 -4.466314 0.654921 0.061661 5 1 0 -4.914313 -0.339575 -0.040373 6 6 0 -3.013701 0.643691 0.272561 7 1 0 -2.562257 -0.354137 0.245302 8 6 0 -2.255459 1.722504 0.482902 9 1 0 -2.641628 2.731209 0.518888 10 1 0 -1.186642 1.671186 0.633451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080722 0.000000 3 H 1.080545 1.804034 0.000000 4 C 1.335440 2.134690 2.127016 0.000000 5 H 2.112691 3.098490 2.478872 1.095508 0.000000 6 C 2.491161 2.801681 3.480853 1.467886 2.162653 7 H 3.405449 3.861098 4.288773 2.162719 2.369386 8 C 3.013228 2.816276 4.092949 2.490994 3.405216 9 H 2.816442 2.245711 3.855126 2.801697 3.861035 10 H 4.093006 3.854954 5.172341 3.480802 4.288675 6 7 8 9 10 6 C 0.000000 7 H 1.095538 0.000000 8 C 1.335294 2.112585 0.000000 9 H 2.134677 3.098469 1.080698 0.000000 10 H 2.127000 2.478893 1.080587 1.803818 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 -1.506651 -0.510304 0.008311 2 1 0 -1.122161 -1.519860 0.038695 3 1 0 -2.586186 -0.466806 -0.008691 4 6 0 -0.733831 0.578647 -0.009988 5 1 0 -1.183769 1.576908 -0.044176 6 6 0 0.733918 0.578609 0.010094 7 1 0 1.183992 1.576866 0.043573 8 6 0 1.506531 -0.510311 -0.008170 9 1 0 1.122196 -1.519879 -0.039272 10 1 0 2.586126 -0.467074 0.008387 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7191119 5.8589975 4.5683303 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 70.6942482607 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000014 0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469113665397E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 0.000084395 -0.000217043 0.000221157 2 1 -0.000005019 0.000003508 -0.000172261 3 1 0.000122679 0.000025084 -0.000068305 4 6 -0.000566368 -0.000243817 0.000220088 5 1 0.000130292 0.000412871 -0.000087121 6 6 0.000460426 -0.000344892 -0.000247849 7 1 -0.000138767 0.000405900 0.000098911 8 6 0.000054132 -0.000039810 -0.000125414 9 1 -0.000013017 -0.000003992 0.000117636 10 1 -0.000128754 0.000002193 0.000043158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566368 RMS 0.000217237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429341 RMS 0.000145545 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= -2.18D-05 DEPred=-2.26D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 1.4270D+00 1.1987D-01 Trust test= 9.66D-01 RLast= 4.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00203 0.01526 0.01693 0.02107 0.02667 Eigenvalues --- 0.02683 0.03291 0.13895 0.15943 0.16000 Eigenvalues --- 0.16000 0.16016 0.16111 0.19118 0.22001 Eigenvalues --- 0.34247 0.37177 0.37217 0.37230 0.37230 Eigenvalues --- 0.37272 0.38166 0.54171 0.71410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.87907718D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96866 0.03134 Iteration 1 RMS(Cart)= 0.01316181 RMS(Int)= 0.00008412 Iteration 2 RMS(Cart)= 0.00013874 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04227 -0.00001 -0.00001 -0.00001 -0.00002 2.04225 R2 2.04193 -0.00011 0.00001 -0.00042 -0.00041 2.04153 R3 2.52362 -0.00027 -0.00013 0.00068 0.00055 2.52417 R4 2.07021 -0.00042 0.00004 -0.00147 -0.00143 2.06878 R5 2.77390 0.00022 -0.00004 0.00148 0.00144 2.77534 R6 2.07027 -0.00043 0.00005 -0.00157 -0.00152 2.06874 R7 2.52334 -0.00008 -0.00012 0.00095 0.00083 2.52417 R8 2.04222 0.00000 -0.00001 0.00003 0.00002 2.04225 R9 2.04201 -0.00012 0.00002 -0.00051 -0.00049 2.04153 A1 1.97522 -0.00003 0.00004 -0.00039 -0.00035 1.97487 A2 2.16064 0.00002 -0.00002 0.00018 0.00016 2.16080 A3 2.14733 0.00001 -0.00003 0.00021 0.00018 2.14751 A4 2.10109 -0.00001 -0.00006 0.00035 0.00028 2.10138 A5 2.18761 -0.00012 0.00012 -0.00173 -0.00161 2.18600 A6 1.99448 0.00013 -0.00006 0.00139 0.00132 1.99581 A7 1.99454 0.00011 -0.00007 0.00134 0.00127 1.99582 A8 2.18755 -0.00011 0.00012 -0.00164 -0.00152 2.18602 A9 2.10109 0.00000 -0.00005 0.00030 0.00025 2.10134 A10 2.16089 0.00001 -0.00001 0.00000 -0.00001 2.16087 A11 2.14747 0.00000 -0.00002 0.00009 0.00007 2.14754 A12 1.97483 -0.00001 0.00002 -0.00008 -0.00006 1.97477 D1 3.13811 0.00020 0.00034 0.00585 0.00619 -3.13889 D2 -0.00183 0.00008 0.00011 0.00031 0.00042 -0.00141 D3 -0.00046 -0.00001 0.00002 0.00081 0.00082 0.00036 D4 -3.14040 -0.00013 -0.00021 -0.00473 -0.00495 3.13784 D5 -3.08773 0.00006 -0.00050 0.02330 0.02281 -3.06492 D6 0.05298 0.00014 -0.00034 0.02752 0.02718 0.08016 D7 0.05543 -0.00006 -0.00071 0.01806 0.01735 0.07278 D8 -3.08705 0.00003 -0.00055 0.02227 0.02172 -3.06533 D9 -0.00099 0.00005 -0.00006 0.00117 0.00110 0.00011 D10 -3.14089 -0.00010 -0.00031 -0.00214 -0.00245 3.13985 D11 3.13966 0.00015 0.00011 0.00562 0.00572 -3.13780 D12 -0.00023 -0.00001 -0.00014 0.00231 0.00217 0.00194 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.038898 0.001800 NO RMS Displacement 0.013160 0.001200 NO Predicted change in Energy=-5.060635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.227121 1.749473 -0.010150 2 1 0 -4.840774 2.755636 0.069275 3 1 0 -6.296236 1.715734 -0.161692 4 6 0 -4.467537 0.653477 0.067331 5 1 0 -4.917917 -0.340219 -0.023249 6 6 0 -3.012630 0.642966 0.267487 7 1 0 -2.558753 -0.352469 0.228213 8 6 0 -2.256777 1.722264 0.486540 9 1 0 -2.646691 2.728793 0.539472 10 1 0 -1.187266 1.673038 0.630880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080711 0.000000 3 H 1.080329 1.803638 0.000000 4 C 1.335732 2.135037 2.127200 0.000000 5 H 2.112485 3.098198 2.479087 1.094751 0.000000 6 C 2.491066 2.800852 3.480961 1.468648 2.163631 7 H 3.405168 3.859171 4.289320 2.163624 2.372559 8 C 3.011708 2.814073 4.091146 2.491085 3.405200 9 H 2.814209 2.244061 3.851896 2.800953 3.859270 10 H 4.091111 3.851694 5.170258 3.480987 4.289388 6 7 8 9 10 6 C 0.000000 7 H 1.094732 0.000000 8 C 1.335733 2.112449 0.000000 9 H 2.135079 3.098192 1.080710 0.000000 10 H 2.127218 2.479071 1.080330 1.803579 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 -1.505802 -0.510651 0.011489 2 1 0 -1.120365 -1.519171 0.059038 3 1 0 -2.585115 -0.468997 -0.009901 4 6 0 -0.734172 0.579312 -0.015817 5 1 0 -1.184703 1.576006 -0.061663 6 6 0 0.734139 0.579328 0.015634 7 1 0 1.184648 1.576003 0.061671 8 6 0 1.505819 -0.510608 -0.011436 9 1 0 1.120529 -1.519129 -0.060132 10 1 0 2.585098 -0.469002 0.011762 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6903790 5.8622950 4.5700091 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 70.6946348906 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000007 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469041036751E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.000351671 -0.000508289 -0.000061235 2 1 0.000001193 -0.000016163 -0.000018933 3 1 0.000004942 -0.000013366 0.000064303 4 6 -0.000095495 0.000424293 -0.000092705 5 1 0.000068521 0.000114859 0.000089317 6 6 0.000093435 0.000421644 0.000167756 7 1 -0.000064361 0.000117003 -0.000094790 8 6 -0.000343350 -0.000505235 -0.000030193 9 1 -0.000005404 -0.000019609 -0.000004108 10 1 -0.000011153 -0.000015137 -0.000019412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508289 RMS 0.000202570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648784 RMS 0.000176066 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 2 3 4 5 6 DE= -7.26D-06 DEPred=-5.06D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.4270D+00 1.3930D-01 Trust test= 1.44D+00 RLast= 4.64D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.01526 0.01893 0.02131 0.02657 Eigenvalues --- 0.02685 0.04351 0.13955 0.15992 0.16000 Eigenvalues --- 0.16001 0.16022 0.16504 0.22001 0.23157 Eigenvalues --- 0.35147 0.37208 0.37230 0.37230 0.37242 Eigenvalues --- 0.37286 0.38095 0.54227 0.97215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.78860738D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83776 -0.58133 -0.25643 Iteration 1 RMS(Cart)= 0.06758922 RMS(Int)= 0.00206805 Iteration 2 RMS(Cart)= 0.00320535 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 -0.00002 0.00004 -0.00007 -0.00002 2.04223 R2 2.04153 -0.00001 -0.00043 -0.00094 -0.00137 2.04015 R3 2.52417 -0.00064 0.00151 -0.00002 0.00148 2.52565 R4 2.06878 -0.00014 -0.00152 -0.00345 -0.00497 2.06381 R5 2.77534 -0.00033 0.00157 0.00196 0.00353 2.77887 R6 2.06874 -0.00013 -0.00167 -0.00368 -0.00535 2.06340 R7 2.52417 -0.00065 0.00166 0.00050 0.00217 2.52634 R8 2.04225 -0.00002 0.00008 0.00001 0.00009 2.04233 R9 2.04153 -0.00001 -0.00056 -0.00116 -0.00172 2.03981 A1 1.97487 0.00001 -0.00064 -0.00150 -0.00215 1.97272 A2 2.16080 0.00000 0.00027 0.00064 0.00089 2.16169 A3 2.14751 -0.00001 0.00038 0.00085 0.00122 2.14873 A4 2.10138 0.00000 0.00073 0.00092 0.00164 2.10301 A5 2.18600 0.00006 -0.00233 -0.00386 -0.00620 2.17980 A6 1.99581 -0.00005 0.00160 0.00291 0.00450 2.00031 A7 1.99582 -0.00005 0.00160 0.00288 0.00448 2.00030 A8 2.18602 0.00005 -0.00224 -0.00373 -0.00598 2.18004 A9 2.10134 0.00000 0.00064 0.00083 0.00146 2.10280 A10 2.16087 -0.00001 0.00004 0.00007 0.00011 2.16099 A11 2.14754 -0.00002 0.00021 0.00055 0.00076 2.14830 A12 1.97477 0.00002 -0.00025 -0.00063 -0.00089 1.97388 D1 -3.13889 0.00000 0.00243 0.00622 0.00865 -3.13024 D2 -0.00141 0.00003 -0.00052 0.00055 0.00003 -0.00138 D3 0.00036 0.00004 0.00056 0.00023 0.00079 0.00115 D4 3.13784 0.00007 -0.00239 -0.00544 -0.00783 3.13001 D5 -3.06492 0.00007 0.02318 0.09992 0.12310 -2.94182 D6 0.08016 0.00004 0.02553 0.10428 0.12982 0.20998 D7 0.07278 0.00010 0.02038 0.09455 0.11493 0.18771 D8 -3.06533 0.00008 0.02273 0.09891 0.12165 -2.94368 D9 0.00011 0.00001 0.00145 0.00455 0.00600 0.00611 D10 3.13985 0.00003 0.00051 0.00023 0.00074 3.14059 D11 -3.13780 -0.00001 0.00393 0.00915 0.01308 -3.12472 D12 0.00194 0.00000 0.00300 0.00483 0.00783 0.00976 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.195872 0.001800 NO RMS Displacement 0.067540 0.001200 NO Predicted change in Energy=-1.681315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.221425 1.749331 -0.033322 2 1 0 -4.822560 2.753728 -0.031270 3 1 0 -6.293694 1.720985 -0.155709 4 6 0 -4.471411 0.650087 0.090851 5 1 0 -4.931755 -0.340070 0.070927 6 6 0 -3.009046 0.642523 0.245284 7 1 0 -2.545391 -0.340015 0.136229 8 6 0 -2.262117 1.719272 0.509777 9 1 0 -2.665421 2.713051 0.643123 10 1 0 -1.188882 1.679801 0.618217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080699 0.000000 3 H 1.079603 1.801743 0.000000 4 C 1.336517 2.136241 2.127987 0.000000 5 H 2.111960 3.097411 2.480764 1.092119 0.000000 6 C 2.489432 2.796874 3.480344 1.470517 2.166265 7 H 3.399305 3.845101 4.287508 2.166083 2.387258 8 C 3.008881 2.814019 4.086134 2.489907 3.400066 9 H 2.814159 2.260467 3.845347 2.796860 3.845157 10 H 4.085431 3.844317 5.163310 3.480435 4.288182 6 7 8 9 10 6 C 0.000000 7 H 1.091902 0.000000 8 C 1.336880 2.111976 0.000000 9 H 2.136221 3.097186 1.080756 0.000000 10 H 2.127915 2.480339 1.079422 1.802331 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 -1.503946 -0.510303 0.029936 2 1 0 -1.118664 -1.511998 0.156727 3 1 0 -2.581644 -0.476035 -0.024227 4 6 0 -0.734237 0.579947 -0.042034 5 1 0 -1.183194 1.568478 -0.160221 6 6 0 0.733925 0.580145 0.041155 7 1 0 1.182462 1.568523 0.160204 8 6 0 1.504344 -0.510119 -0.029751 9 1 0 1.119181 -1.511180 -0.162269 10 1 0 2.581338 -0.475808 0.033949 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6293923 5.8645242 4.5802417 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 70.6987203838 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000003 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468662894994E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 0.000985148 -0.001313053 -0.000368279 2 1 0.000141863 -0.000085404 0.000121961 3 1 -0.000350504 -0.000171770 0.000218075 4 6 0.000882764 0.002494103 -0.000345267 5 1 -0.000138255 -0.000916490 0.000307619 6 6 -0.000675601 0.002829363 0.000881314 7 1 0.000192296 -0.000940240 -0.000544876 8 6 -0.001361461 -0.001690590 -0.000083921 9 1 -0.000060083 -0.000073031 -0.000214733 10 1 0.000383832 -0.000132887 0.000028108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829363 RMS 0.000940587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160792 RMS 0.000648899 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 3 4 5 6 7 DE= -3.78D-05 DEPred=-1.68D-05 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 1.4270D+00 7.3866D-01 Trust test= 2.25D+00 RLast= 2.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.30551 0.00002 0.01524 0.01927 0.02137 Eigenvalues --- 0.02682 0.02744 0.06194 0.13998 0.15998 Eigenvalues --- 0.16000 0.16002 0.16035 0.17026 0.22002 Eigenvalues --- 0.28220 0.37161 0.37213 0.37230 0.37230 Eigenvalues --- 0.37278 0.38128 0.53556 0.61133 Eigenvalue 2 is 1.80D-05 Eigenvector: D6 D5 D8 D7 D11 1 -0.55076 -0.49928 -0.48681 -0.43533 -0.07709 D1 D4 D12 A5 A8 1 -0.06550 0.06134 -0.03747 0.02931 0.02809 Use linear search instead of GDIIS. RFO step: Lambda=-3.05547249D-01 EMin=-3.05512973D-01 I= 1 Eig= -3.06D-01 Dot1= 1.94D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.94D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.93D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17278504 RMS(Int)= 0.01871338 Iteration 2 RMS(Cart)= 0.03182567 RMS(Int)= 0.00137694 Iteration 3 RMS(Cart)= 0.00020052 RMS(Int)= 0.00136654 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04223 -0.00003 0.00000 0.00412 0.00412 2.04635 R2 2.04015 0.00033 0.00000 0.06553 0.06553 2.10568 R3 2.52565 -0.00172 0.00000 -0.12956 -0.12956 2.39609 R4 2.06381 0.00088 0.00000 0.19165 0.19165 2.25546 R5 2.77887 -0.00151 0.00000 -0.23064 -0.23064 2.54824 R6 2.06340 0.00098 0.00000 0.20658 0.20658 2.26997 R7 2.52634 -0.00216 0.00000 -0.19416 -0.19416 2.33217 R8 2.04233 -0.00007 0.00000 -0.00420 -0.00420 2.03813 R9 2.03981 0.00039 0.00000 0.07565 0.07565 2.11547 A1 1.97272 0.00024 0.00000 0.03912 0.03578 2.00850 A2 2.16169 -0.00012 0.00000 -0.02065 -0.02397 2.13772 A3 2.14873 -0.00011 0.00000 -0.01724 -0.02056 2.12818 A4 2.10301 -0.00001 0.00000 -0.00513 -0.00626 2.09675 A5 2.17980 0.00063 0.00000 0.15684 0.15582 2.33561 A6 2.00031 -0.00062 0.00000 -0.15077 -0.15174 1.84858 A7 2.00030 -0.00060 0.00000 -0.14517 -0.14570 1.85460 A8 2.18004 0.00059 0.00000 0.14711 0.14655 2.32660 A9 2.10280 0.00001 0.00000 -0.00135 -0.00197 2.10084 A10 2.16099 -0.00007 0.00000 -0.00830 -0.00957 2.15142 A11 2.14830 -0.00008 0.00000 -0.00900 -0.01028 2.13802 A12 1.97388 0.00016 0.00000 0.01784 0.01656 1.99044 D1 -3.13024 -0.00016 0.00000 -0.11873 -0.11969 3.03325 D2 -0.00138 -0.00001 0.00000 -0.02509 -0.02373 -0.02511 D3 0.00115 0.00013 0.00000 0.04096 0.03960 0.04075 D4 3.13001 0.00029 0.00000 0.13461 0.13557 -3.01761 D5 -2.94182 0.00016 0.00000 0.02371 0.02406 -2.91776 D6 0.20998 0.00006 0.00000 -0.04178 -0.03948 0.17049 D7 0.18771 0.00031 0.00000 0.11326 0.11096 0.29867 D8 -2.94368 0.00021 0.00000 0.04777 0.04742 -2.89626 D9 0.00611 -0.00011 0.00000 -0.04527 -0.04436 -0.03825 D10 3.14059 0.00004 0.00000 0.05444 0.05526 -3.08734 D11 -3.12472 -0.00022 0.00000 -0.11366 -0.11449 3.04398 D12 0.00976 -0.00006 0.00000 -0.01395 -0.01486 -0.00510 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.376877 0.001800 NO RMS Displacement 0.173200 0.001200 NO Predicted change in Energy=-5.692951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.254420 1.742076 -0.091203 2 1 0 -4.993223 2.791955 -0.044709 3 1 0 -6.346844 1.529083 -0.144712 4 6 0 -4.398044 0.819836 0.063084 5 1 0 -4.747751 -0.320176 0.114127 6 6 0 -3.066783 0.808203 0.277506 7 1 0 -2.706794 -0.323398 0.096364 8 6 0 -2.245312 1.688504 0.548317 9 1 0 -2.503212 2.732242 0.633957 10 1 0 -1.149320 1.480366 0.641377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082881 0.000000 3 H 1.114280 1.853951 0.000000 4 C 1.267955 2.062792 2.084234 0.000000 5 H 2.133485 3.125835 2.458425 1.193536 0.000000 6 C 2.407036 2.783930 3.384780 1.348469 2.031154 7 H 3.285081 3.866922 4.091426 2.041670 2.041037 8 C 3.076781 3.019983 4.162723 2.371558 3.238135 9 H 3.012545 2.581532 4.102124 2.752014 3.824321 10 H 4.178159 4.119050 5.256859 3.365254 4.058159 6 7 8 9 10 6 C 0.000000 7 H 1.201218 0.000000 8 C 1.234132 2.113049 0.000000 9 H 2.036319 3.109242 1.078534 0.000000 10 H 2.064188 2.444653 1.119456 1.843983 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 -1.550228 -0.435838 0.040621 2 1 0 -1.305222 -1.488337 0.110255 3 1 0 -2.629739 -0.211895 -0.121013 4 6 0 -0.662461 0.467896 -0.012702 5 1 0 -0.974921 1.604472 -0.200035 6 6 0 0.685543 0.455645 0.020513 7 1 0 1.028142 1.594172 0.191709 8 6 0 1.525531 -0.446622 -0.037948 9 1 0 1.267537 -1.491861 -0.102363 10 1 0 2.623891 -0.253037 0.058544 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6668129 5.8021903 4.7464768 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 71.6429029472 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000762 0.002634 0.004260 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.964776100347E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0073 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 -0.082172074 0.072479569 -0.002998066 2 1 -0.004163503 0.003827569 -0.005118977 3 1 0.012277081 0.007033553 -0.004278165 4 6 -0.061201276 -0.116316697 0.003444501 5 1 -0.002576755 0.031241913 -0.005306711 6 6 0.015624915 -0.162523182 -0.034659845 7 1 0.000170632 0.031436525 0.008670901 8 6 0.130926032 0.118153286 0.032805110 9 1 0.003474858 0.007638258 0.005140554 10 1 -0.012359910 0.007029206 0.002300697 ------------------------------------------------------------------- Cartesian Forces: Max 0.162523182 RMS 0.055375722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184805539 RMS 0.045850263 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97853. Iteration 1 RMS(Cart)= 0.16613398 RMS(Int)= 0.01666931 Iteration 2 RMS(Cart)= 0.02021257 RMS(Int)= 0.00018471 Iteration 3 RMS(Cart)= 0.00019933 RMS(Int)= 0.00002862 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04635 0.00249 -0.00403 0.00000 -0.00403 2.04231 R2 2.10568 -0.01318 -0.06412 0.00000 -0.06412 2.04156 R3 2.39609 0.11214 0.12678 0.00000 0.12678 2.52287 R4 2.25546 -0.02931 -0.18754 0.00000 -0.18754 2.06792 R5 2.54824 0.13833 0.22569 0.00000 0.22569 2.77392 R6 2.26997 -0.03087 -0.20214 0.00000 -0.20214 2.06783 R7 2.33217 0.18481 0.19000 0.00000 0.19000 2.52217 R8 2.03813 0.00697 0.00411 0.00000 0.00411 2.04224 R9 2.11547 -0.01322 -0.07403 0.00000 -0.07403 2.04144 A1 2.00850 -0.00721 -0.03501 0.00000 -0.03494 1.97356 A2 2.13772 0.00471 0.02345 0.00000 0.02352 2.16125 A3 2.12818 0.00357 0.02012 0.00000 0.02019 2.14836 A4 2.09675 -0.00752 0.00613 0.00000 0.00615 2.10290 A5 2.33561 -0.01206 -0.15247 0.00000 -0.15245 2.18316 A6 1.84858 0.01971 0.14848 0.00000 0.14850 1.99708 A7 1.85460 0.01623 0.14257 0.00000 0.14258 1.99718 A8 2.32660 -0.00908 -0.14341 0.00000 -0.14340 2.18320 A9 2.10084 -0.00707 0.00192 0.00000 0.00194 2.10277 A10 2.15142 0.00471 0.00936 0.00000 0.00939 2.16081 A11 2.13802 0.00338 0.01006 0.00000 0.01008 2.14810 A12 1.99044 -0.00767 -0.01620 0.00000 -0.01618 1.97426 D1 3.03325 0.00576 0.11712 0.00000 0.11715 -3.13279 D2 -0.02511 0.00251 0.02322 0.00000 0.02319 -0.00192 D3 0.04075 -0.00270 -0.03875 0.00000 -0.03873 0.00202 D4 -3.01761 -0.00595 -0.13266 0.00000 -0.13269 3.13289 D5 -2.91776 0.00067 -0.02354 0.00000 -0.02355 -2.94131 D6 0.17049 0.00245 0.03864 0.00000 0.03859 0.20908 D7 0.29867 -0.00150 -0.10858 0.00000 -0.10854 0.19013 D8 -2.89626 0.00027 -0.04640 0.00000 -0.04640 -2.94266 D9 -0.03825 0.00192 0.04341 0.00000 0.04339 0.00514 D10 -3.08734 -0.00365 -0.05407 0.00000 -0.05409 -3.14143 D11 3.04398 0.00442 0.11203 0.00000 0.11205 -3.12716 D12 -0.00510 -0.00114 0.01454 0.00000 0.01456 0.00946 Item Value Threshold Converged? Maximum Force 0.184806 0.000450 NO RMS Force 0.045850 0.000300 NO Maximum Displacement 0.368968 0.001800 NO RMS Displacement 0.169477 0.001200 NO Predicted change in Energy=-3.445465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.222565 1.749197 -0.034400 2 1 0 -4.826641 2.754804 -0.031258 3 1 0 -6.295638 1.716966 -0.155337 4 6 0 -4.469847 0.653645 0.090209 5 1 0 -4.928111 -0.339899 0.071493 6 6 0 -3.010263 0.645994 0.246016 7 1 0 -2.548515 -0.339905 0.135693 8 6 0 -2.261284 1.718583 0.510474 9 1 0 -2.661555 2.713693 0.642648 10 1 0 -1.187284 1.675616 0.618571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080746 0.000000 3 H 1.080347 1.802902 0.000000 4 C 1.335045 2.134696 2.127077 0.000000 5 H 2.112401 3.098070 2.480378 1.094297 0.000000 6 C 2.487965 2.796997 3.478758 1.467897 2.163466 7 H 3.397620 3.846421 4.284431 2.163499 2.380462 8 C 3.011148 2.819270 4.088926 2.487663 3.397355 9 H 2.819117 2.267915 3.851858 2.796231 3.845506 10 H 4.088432 3.851213 5.166810 3.478334 4.284318 6 7 8 9 10 6 C 0.000000 7 H 1.094249 0.000000 8 C 1.334674 2.111951 0.000000 9 H 2.134079 3.097458 1.080708 0.000000 10 H 2.126539 2.479606 1.080281 1.803235 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 -1.505368 -0.508707 0.030096 2 1 0 -1.123118 -1.511774 0.155601 3 1 0 -2.583562 -0.470397 -0.026308 4 6 0 -0.732660 0.577647 -0.041347 5 1 0 -1.179052 1.569588 -0.160815 6 6 0 0.732946 0.577484 0.040625 7 1 0 1.179617 1.569191 0.160551 8 6 0 1.505183 -0.508812 -0.029841 9 1 0 1.122624 -1.511030 -0.160757 10 1 0 2.582890 -0.471248 0.034527 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7230830 5.8608154 4.5824556 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 70.7138826755 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000063 0.000110 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000758 -0.002568 -0.004151 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468456682419E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 -0.000305469 0.000197569 -0.000343066 2 1 0.000059390 -0.000013732 0.000018019 3 1 -0.000030867 -0.000063149 0.000141965 4 6 -0.000319782 -0.000055754 -0.000197728 5 1 -0.000014571 -0.000100790 0.000228058 6 6 0.000000313 -0.000426602 0.000202068 7 1 0.000010551 -0.000110665 -0.000364883 8 6 0.000542895 0.000525155 0.000356332 9 1 -0.000003199 0.000071051 -0.000110277 10 1 0.000060738 -0.000023083 0.000069511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542895 RMS 0.000229355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860055 RMS 0.000236271 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 Update second derivatives using D2CorX and points 3 4 5 6 8 7 9 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00557 0.00004 0.01526 0.02018 0.02111 Eigenvalues --- 0.02667 0.02684 0.13840 0.15075 0.15955 Eigenvalues --- 0.15999 0.16001 0.16043 0.17964 0.22000 Eigenvalues --- 0.29071 0.36662 0.37189 0.37220 0.37230 Eigenvalues --- 0.37230 0.37346 0.52311 0.65796 RFO step: Lambda=-5.59739589D-03 EMin=-5.57101190D-03 I= 1 Eig= -5.57D-03 Dot1= 2.30D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.30D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.49D-05. Quartic linear search produced a step of -0.01155. Iteration 1 RMS(Cart)= 0.06317000 RMS(Int)= 0.02316136 Iteration 2 RMS(Cart)= 0.02003420 RMS(Int)= 0.00457651 Iteration 3 RMS(Cart)= 0.00062783 RMS(Int)= 0.00455404 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00455404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04231 0.00001 0.00000 0.00659 0.00658 2.04890 R2 2.04156 0.00002 -0.00002 0.01233 0.01232 2.05388 R3 2.52287 0.00027 0.00003 0.06297 0.06300 2.58587 R4 2.06792 0.00009 -0.00005 0.03446 0.03441 2.10233 R5 2.77392 0.00062 0.00006 -0.02581 -0.02576 2.74817 R6 2.06783 0.00014 -0.00005 0.03369 0.03364 2.10147 R7 2.52217 0.00086 0.00005 0.04446 0.04451 2.56667 R8 2.04224 0.00005 0.00000 0.00471 0.00471 2.04695 R9 2.04144 0.00007 -0.00002 0.01150 0.01149 2.05292 A1 1.97356 0.00009 -0.00001 -0.00572 -0.01764 1.95592 A2 2.16125 -0.00004 0.00001 0.00020 -0.01128 2.14997 A3 2.14836 -0.00005 0.00000 0.00709 -0.00439 2.14397 A4 2.10290 -0.00011 0.00000 0.03516 0.02870 2.13160 A5 2.18316 0.00033 -0.00004 -0.01604 -0.02209 2.16107 A6 1.99708 -0.00022 0.00004 -0.01732 -0.02311 1.97397 A7 1.99718 -0.00028 0.00004 -0.01448 -0.01754 1.97964 A8 2.18320 0.00036 -0.00004 -0.01714 -0.02038 2.16281 A9 2.10277 -0.00008 0.00000 0.03275 0.02934 2.13211 A10 2.16081 0.00001 0.00000 0.00197 -0.00379 2.15702 A11 2.14810 -0.00002 0.00000 0.00556 -0.00020 2.14791 A12 1.97426 0.00000 0.00000 -0.00672 -0.01258 1.96168 D1 -3.13279 -0.00005 0.00003 -0.27436 -0.27419 2.87621 D2 -0.00192 0.00004 0.00001 -0.05794 -0.05543 -0.05735 D3 0.00202 0.00008 -0.00001 0.03155 0.02903 0.03106 D4 3.13289 0.00017 -0.00003 0.24796 0.24779 -2.90250 D5 -2.94131 0.00016 -0.00001 0.10421 0.10488 -2.83643 D6 0.20908 0.00011 0.00001 -0.04525 -0.04229 0.16679 D7 0.19013 0.00025 -0.00003 0.30932 0.30634 0.49648 D8 -2.94266 0.00020 -0.00001 0.15986 0.15917 -2.78349 D9 0.00514 -0.00007 0.00001 -0.01610 -0.01477 -0.00963 D10 -3.14143 -0.00003 -0.00001 0.19935 0.19974 -2.94169 D11 -3.12716 -0.00013 0.00003 -0.17376 -0.17414 2.98189 D12 0.00946 -0.00009 0.00000 0.04169 0.04038 0.04984 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178010 0.001800 NO RMS Displacement 0.077046 0.001200 NO Predicted change in Energy=-1.176867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.190358 1.764600 -0.128598 2 1 0 -4.773069 2.759332 -0.019357 3 1 0 -6.276894 1.772552 -0.103033 4 6 0 -4.452827 0.622114 0.023886 5 1 0 -4.927459 -0.375487 0.154989 6 6 0 -3.021280 0.610919 0.279695 7 1 0 -2.542658 -0.371044 0.071552 8 6 0 -2.296141 1.719662 0.579094 9 1 0 -2.721100 2.713825 0.645216 10 1 0 -1.209916 1.732222 0.590664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084230 0.000000 3 H 1.086866 1.800618 0.000000 4 C 1.368385 2.161510 2.160286 0.000000 5 H 2.174744 3.143457 2.549828 1.112507 0.000000 6 C 2.490498 2.788167 3.477771 1.454267 2.149900 7 H 3.407543 3.844769 4.309292 2.153458 2.386265 8 C 2.979822 2.752131 4.039119 2.482773 3.390184 9 H 2.756275 2.157383 3.753603 2.785711 3.827818 10 H 4.045034 3.758076 5.114401 3.474198 4.295623 6 7 8 9 10 6 C 0.000000 7 H 1.112049 0.000000 8 C 1.358226 2.165507 0.000000 9 H 2.155441 3.142825 1.083200 0.000000 10 H 2.152919 2.543503 1.086359 1.802830 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 -1.492473 -0.522784 0.072871 2 1 0 -1.075587 -1.522929 0.111231 3 1 0 -2.553741 -0.531502 -0.161463 4 6 0 -0.723843 0.606415 -0.008327 5 1 0 -1.150655 1.593493 -0.293249 6 6 0 0.730187 0.599372 0.016953 7 1 0 1.173122 1.592597 0.249261 8 6 0 1.484200 -0.527433 -0.063988 9 1 0 1.066394 -1.523434 -0.146099 10 1 0 2.552036 -0.541650 0.135265 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4164786 5.9904460 4.6055847 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 70.5164440853 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 -0.000191 0.001381 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.555980935240E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0043 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 0.013585988 -0.032097325 0.022879099 2 1 0.001144440 -0.003080202 -0.008977300 3 1 0.004686464 -0.002230424 -0.008740223 4 6 -0.031504316 0.026403649 0.013861398 5 1 0.000714254 0.010120311 -0.009601313 6 6 0.025274714 0.018740883 -0.010008108 7 1 -0.001023648 0.009100557 0.007573151 8 6 -0.007842814 -0.020882650 -0.018792838 9 1 -0.000780712 -0.003320425 0.005195907 10 1 -0.004254369 -0.002754375 0.006610227 ------------------------------------------------------------------- Cartesian Forces: Max 0.032097325 RMS 0.014376035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042272955 RMS 0.010640734 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 8 7 10 9 ITU= 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98755. Iteration 1 RMS(Cart)= 0.07021180 RMS(Int)= 0.02037656 Iteration 2 RMS(Cart)= 0.01439771 RMS(Int)= 0.00034149 Iteration 3 RMS(Cart)= 0.00050924 RMS(Int)= 0.00005561 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04890 -0.00329 -0.00650 0.00000 -0.00650 2.04240 R2 2.05388 -0.00491 -0.01216 0.00000 -0.01216 2.04171 R3 2.58587 -0.04227 -0.06222 0.00000 -0.06222 2.52365 R4 2.10233 -0.01051 -0.03398 0.00000 -0.03398 2.06835 R5 2.74817 0.00953 0.02544 0.00000 0.02544 2.77360 R6 2.10147 -0.00989 -0.03322 0.00000 -0.03322 2.06825 R7 2.56667 -0.03042 -0.04395 0.00000 -0.04395 2.52272 R8 2.04695 -0.00242 -0.00465 0.00000 -0.00465 2.04230 R9 2.05292 -0.00422 -0.01134 0.00000 -0.01134 2.04158 A1 1.95592 0.00209 0.01742 0.00000 0.01756 1.97348 A2 2.14997 0.00107 0.01114 0.00000 0.01128 2.16125 A3 2.14397 0.00018 0.00433 0.00000 0.00448 2.14845 A4 2.13160 -0.00688 -0.02834 0.00000 -0.02827 2.10333 A5 2.16107 0.00483 0.02182 0.00000 0.02189 2.18296 A6 1.97397 0.00330 0.02282 0.00000 0.02290 1.99686 A7 1.97964 0.00231 0.01733 0.00000 0.01736 1.99700 A8 2.16281 0.00496 0.02013 0.00000 0.02017 2.18299 A9 2.13211 -0.00659 -0.02898 0.00000 -0.02894 2.10318 A10 2.15702 0.00012 0.00374 0.00000 0.00381 2.16083 A11 2.14791 -0.00017 0.00019 0.00000 0.00026 2.14817 A12 1.96168 0.00173 0.01243 0.00000 0.01250 1.97418 D1 2.87621 0.01153 0.27078 0.00000 0.27080 -3.13618 D2 -0.05735 0.00338 0.05474 0.00000 0.05472 -0.00262 D3 0.03106 -0.00334 -0.02867 0.00000 -0.02865 0.00240 D4 -2.90250 -0.01148 -0.24471 0.00000 -0.24473 3.13596 D5 -2.83643 0.00072 -0.10358 0.00000 -0.10358 -2.94001 D6 0.16679 0.00552 0.04176 0.00000 0.04173 0.20852 D7 0.49648 -0.00565 -0.30253 0.00000 -0.30250 0.19398 D8 -2.78349 -0.00085 -0.15719 0.00000 -0.15718 -2.94067 D9 -0.00963 0.00171 0.01459 0.00000 0.01458 0.00494 D10 -2.94169 -0.00899 -0.19725 0.00000 -0.19727 -3.13896 D11 2.98189 0.00769 0.17197 0.00000 0.17198 -3.12931 D12 0.04984 -0.00300 -0.03987 0.00000 -0.03986 0.00998 Item Value Threshold Converged? Maximum Force 0.042273 0.000450 NO RMS Force 0.010641 0.000300 NO Maximum Displacement 0.175649 0.001800 NO RMS Displacement 0.076148 0.001200 NO Predicted change in Energy=-1.256721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.222245 1.749387 -0.035649 2 1 0 -4.826155 2.754971 -0.031314 3 1 0 -6.295612 1.717614 -0.154812 4 6 0 -4.469650 0.653301 0.089445 5 1 0 -4.928077 -0.340452 0.072682 6 6 0 -3.010373 0.645586 0.246529 7 1 0 -2.548496 -0.340376 0.135107 8 6 0 -2.261608 1.718609 0.511314 9 1 0 -2.662095 2.713787 0.642564 10 1 0 -1.187391 1.676266 0.618242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080789 0.000000 3 H 1.080429 1.802960 0.000000 4 C 1.335460 2.135111 2.127572 0.000000 5 H 2.113220 3.098846 2.481439 1.094523 0.000000 6 C 2.488047 2.797100 3.478953 1.467727 2.163350 7 H 3.397823 3.846634 4.284886 2.163402 2.380400 8 C 3.010894 2.818757 4.088632 2.487629 3.397379 9 H 2.818583 2.266928 3.851054 2.796212 3.845493 10 H 4.088150 3.850472 5.166551 3.478406 4.284568 6 7 8 9 10 6 C 0.000000 7 H 1.094470 0.000000 8 C 1.334967 2.112641 0.000000 9 H 2.134385 3.098117 1.080739 0.000000 10 H 2.126908 2.480498 1.080357 1.803274 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 -1.505283 -0.508862 0.030621 2 1 0 -1.122761 -1.512010 0.155028 3 1 0 -2.583459 -0.471081 -0.027985 4 6 0 -0.732545 0.577973 -0.040929 5 1 0 -1.178698 1.570024 -0.162439 6 6 0 0.732930 0.577732 0.040329 7 1 0 1.179538 1.569544 0.161637 8 6 0 1.504996 -0.509038 -0.030263 9 1 0 1.122093 -1.511238 -0.160560 10 1 0 2.582698 -0.472066 0.035774 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7072731 5.8618951 4.5824047 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 70.7105246975 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000001 0.000020 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000189 -0.001361 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468442385396E-01 A.U. after 7 cycles NFock= 6 Conv=0.67D-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 -0.000096759 -0.000242516 -0.000063321 2 1 0.000074393 -0.000070996 -0.000092619 3 1 0.000050186 -0.000092339 0.000038528 4 6 -0.000745446 0.000303524 -0.000025989 5 1 -0.000003064 0.000052425 0.000119813 6 6 0.000325442 -0.000169881 0.000074088 7 1 -0.000001897 0.000020269 -0.000273980 8 6 0.000416354 0.000235696 0.000122350 9 1 -0.000013814 0.000019947 -0.000046014 10 1 -0.000005395 -0.000056129 0.000147145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745446 RMS 0.000204664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718802 RMS 0.000211677 Search for a local minimum. Step number 11 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 3 4 5 6 8 7 10 9 11 ITU= 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00082 0.00920 0.01530 0.01876 0.02090 Eigenvalues --- 0.02683 0.04246 0.08882 0.13987 0.15998 Eigenvalues --- 0.16001 0.16020 0.16072 0.17143 0.22003 Eigenvalues --- 0.30828 0.37162 0.37214 0.37230 0.37230 Eigenvalues --- 0.37248 0.38241 0.54339 0.76890 RFO step: Lambda=-9.46929588D-04 EMin=-8.16505684D-04 Quartic linear search produced a step of -0.00075. Iteration 1 RMS(Cart)= 0.10868487 RMS(Int)= 0.10494431 Iteration 2 RMS(Cart)= 0.10850028 RMS(Int)= 0.03550215 Iteration 3 RMS(Cart)= 0.05610856 RMS(Int)= 0.00125175 Iteration 4 RMS(Cart)= 0.00176234 RMS(Int)= 0.00002635 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002634 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04240 -0.00004 0.00000 0.00001 0.00001 2.04240 R2 2.04171 -0.00005 0.00000 0.00170 0.00170 2.04342 R3 2.52365 -0.00034 0.00000 -0.00391 -0.00391 2.51974 R4 2.06835 -0.00005 0.00000 0.00514 0.00514 2.07349 R5 2.77360 0.00072 0.00000 0.00128 0.00128 2.77488 R6 2.06825 0.00001 0.00000 0.00603 0.00603 2.07428 R7 2.52272 0.00043 0.00000 -0.00054 -0.00054 2.52218 R8 2.04230 0.00002 0.00000 0.00035 0.00035 2.04265 R9 2.04158 0.00001 0.00000 0.00244 0.00244 2.04402 A1 1.97348 0.00012 0.00000 0.00110 0.00110 1.97458 A2 2.16125 -0.00005 0.00000 -0.00162 -0.00163 2.15962 A3 2.14845 -0.00007 0.00000 0.00050 0.00050 2.14895 A4 2.10333 -0.00020 0.00000 0.00377 0.00373 2.10706 A5 2.18296 0.00037 0.00000 0.00085 0.00080 2.18377 A6 1.99686 -0.00017 0.00000 -0.00473 -0.00477 1.99209 A7 1.99700 -0.00024 0.00000 -0.00655 -0.00659 1.99041 A8 2.18299 0.00040 0.00000 0.00160 0.00156 2.18455 A9 2.10318 -0.00016 0.00000 0.00485 0.00481 2.10799 A10 2.16083 0.00000 0.00000 -0.00054 -0.00058 2.16025 A11 2.14817 -0.00003 0.00000 0.00127 0.00123 2.14940 A12 1.97418 0.00003 0.00000 -0.00077 -0.00081 1.97337 D1 -3.13618 0.00009 0.00000 0.01918 0.01920 -3.11698 D2 -0.00262 0.00009 0.00000 0.00107 0.00105 -0.00158 D3 0.00240 0.00003 0.00000 0.01238 0.01240 0.01480 D4 3.13596 0.00002 0.00000 -0.00573 -0.00575 3.13021 D5 -2.94001 0.00017 0.00000 0.50002 0.50002 -2.43999 D6 0.20852 0.00018 0.00000 0.51652 0.51647 0.72500 D7 0.19398 0.00017 0.00000 0.48291 0.48296 0.67694 D8 -2.94067 0.00018 0.00000 0.49942 0.49941 -2.44126 D9 0.00494 -0.00005 0.00000 -0.00470 -0.00473 0.00022 D10 -3.13896 -0.00014 0.00000 -0.02269 -0.02271 3.12152 D11 -3.12931 -0.00003 0.00000 0.01278 0.01280 -3.11651 D12 0.00998 -0.00013 0.00000 -0.00521 -0.00518 0.00479 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.770608 0.001800 NO RMS Displacement 0.269798 0.001200 NO Predicted change in Energy=-7.646397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.246022 1.731472 -0.142162 2 1 0 -4.860222 2.696406 -0.439102 3 1 0 -6.326525 1.689840 -0.134922 4 6 0 -4.474586 0.690845 0.173923 5 1 0 -4.919411 -0.274336 0.446871 6 6 0 -3.006208 0.694449 0.165711 7 1 0 -2.558959 -0.226406 -0.230331 8 6 0 -2.237443 1.689538 0.613118 9 1 0 -2.625803 2.606716 1.033068 10 1 0 -1.156523 1.650168 0.607934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080792 0.000000 3 H 1.081329 1.804368 0.000000 4 C 1.333389 2.132320 2.126747 0.000000 5 H 2.115869 3.100606 2.485245 1.097244 0.000000 6 C 2.487361 2.794816 3.479322 1.468405 2.162854 7 H 3.325863 3.725886 4.227961 2.162036 2.456141 8 C 3.102217 2.999987 4.156941 2.488994 3.328271 9 H 3.002127 2.677305 3.987507 2.797622 3.728904 10 H 4.158516 3.988520 5.223249 3.481122 4.229537 6 7 8 9 10 6 C 0.000000 7 H 1.097659 0.000000 8 C 1.334681 2.117928 0.000000 9 H 2.133958 3.102777 1.080924 0.000000 10 H 2.128449 2.488181 1.081650 1.804025 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 -1.547853 -0.478952 0.093800 2 1 0 -1.232859 -1.421670 0.518268 3 1 0 -2.607949 -0.440525 -0.115945 4 6 0 -0.721344 0.540897 -0.140118 5 1 0 -1.098776 1.485272 -0.551999 6 6 0 0.720109 0.541433 0.139929 7 1 0 1.095252 1.487108 0.552025 8 6 0 1.548752 -0.478665 -0.092720 9 1 0 1.235935 -1.422074 -0.517597 10 1 0 2.610414 -0.436391 0.109894 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6973851 5.5487563 4.5670305 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 70.5306020957 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000113 0.003276 -0.000326 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465445634468E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.000220520 0.000623269 -0.000144978 2 1 0.000343314 0.000002208 0.000312562 3 1 0.000505987 -0.000024977 -0.000080891 4 6 -0.001492553 -0.001399101 0.000039001 5 1 0.000751274 0.000968038 0.000321521 6 6 0.002592758 -0.000412928 0.000031644 7 1 -0.000649785 0.001267987 0.000015550 8 6 -0.001110395 -0.000956936 0.000365240 9 1 -0.000414651 -0.000063026 -0.000546558 10 1 -0.000746469 -0.000004533 -0.000313091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592758 RMS 0.000797175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385230 RMS 0.000904769 Search for a local minimum. Step number 12 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 11 12 DE= -3.00D-04 DEPred=-7.65D-04 R= 3.92D-01 Trust test= 3.92D-01 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.01215 0.01548 0.01909 0.02129 Eigenvalues --- 0.02721 0.04364 0.11222 0.14082 0.15997 Eigenvalues --- 0.16001 0.16063 0.16138 0.18957 0.22012 Eigenvalues --- 0.31218 0.37179 0.37215 0.37230 0.37231 Eigenvalues --- 0.37292 0.38496 0.55086 0.78907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.08096051D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82291 0.17709 Iteration 1 RMS(Cart)= 0.11548623 RMS(Int)= 0.03214405 Iteration 2 RMS(Cart)= 0.05169772 RMS(Int)= 0.00099291 Iteration 3 RMS(Cart)= 0.00135224 RMS(Int)= 0.00001081 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04240 0.00004 0.00000 0.00011 0.00011 2.04251 R2 2.04342 -0.00051 -0.00030 -0.00499 -0.00529 2.03812 R3 2.51974 -0.00017 0.00069 0.00283 0.00352 2.52327 R4 2.07349 -0.00108 -0.00091 -0.01982 -0.02073 2.05276 R5 2.77488 -0.00033 -0.00023 0.00849 0.00826 2.78315 R6 2.07428 -0.00133 -0.00107 -0.02135 -0.02242 2.05186 R7 2.52218 -0.00224 0.00010 -0.00051 -0.00041 2.52177 R8 2.04265 -0.00012 -0.00006 -0.00007 -0.00013 2.04252 R9 2.04402 -0.00074 -0.00043 -0.00663 -0.00707 2.03696 A1 1.97458 0.00025 -0.00019 -0.00235 -0.00258 1.97200 A2 2.15962 -0.00046 0.00029 -0.00034 -0.00008 2.15955 A3 2.14895 0.00021 -0.00009 0.00257 0.00245 2.15139 A4 2.10706 0.00147 -0.00066 0.01159 0.01094 2.11800 A5 2.18377 -0.00221 -0.00014 -0.02882 -0.02895 2.15481 A6 1.99209 0.00075 0.00084 0.01727 0.01812 2.01021 A7 1.99041 0.00107 0.00117 0.01920 0.02038 2.01079 A8 2.18455 -0.00239 -0.00028 -0.02913 -0.02940 2.15515 A9 2.10799 0.00132 -0.00085 0.00991 0.00906 2.11705 A10 2.16025 -0.00055 0.00010 -0.00357 -0.00349 2.15677 A11 2.14940 0.00012 -0.00022 0.00014 -0.00010 2.14931 A12 1.97337 0.00044 0.00014 0.00360 0.00372 1.97710 D1 -3.11698 -0.00043 -0.00340 0.01860 0.01519 -3.10179 D2 -0.00158 -0.00008 -0.00019 0.02099 0.02081 0.01923 D3 0.01480 -0.00025 -0.00220 0.00193 -0.00027 0.01453 D4 3.13021 0.00010 0.00102 0.00433 0.00535 3.13556 D5 -2.43999 -0.00001 -0.08855 0.37559 0.28704 -2.15295 D6 0.72500 -0.00036 -0.09146 0.37605 0.28459 1.00959 D7 0.67694 0.00034 -0.08553 0.37783 0.29229 0.96923 D8 -2.44126 -0.00001 -0.08844 0.37828 0.28984 -2.15142 D9 0.00022 -0.00022 0.00084 0.02926 0.03010 0.03032 D10 3.12152 0.00042 0.00402 0.04049 0.04451 -3.11716 D11 -3.11651 -0.00058 -0.00227 0.02968 0.02741 -3.08910 D12 0.00479 0.00005 0.00092 0.04091 0.04182 0.04661 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.429489 0.001800 NO RMS Displacement 0.161142 0.001200 NO Predicted change in Energy=-1.207433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.247450 1.712615 -0.198661 2 1 0 -4.864825 2.608762 -0.666378 3 1 0 -6.323589 1.701042 -0.127842 4 6 0 -4.474794 0.708998 0.224022 5 1 0 -4.903259 -0.190793 0.656211 6 6 0 -3.005526 0.717092 0.122739 7 1 0 -2.574770 -0.118729 -0.420221 8 6 0 -2.234991 1.658643 0.670964 9 1 0 -2.621065 2.479790 1.258254 10 1 0 -1.161434 1.671273 0.575019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080852 0.000000 3 H 1.078529 1.800547 0.000000 4 C 1.335255 2.134019 2.127440 0.000000 5 H 2.114766 3.096487 2.492211 1.086276 0.000000 6 C 2.473982 2.767330 3.469941 1.472777 2.170309 7 H 3.247480 3.569895 4.177402 2.170316 2.566274 8 C 3.135931 3.099554 4.166115 2.473519 3.246581 9 H 3.099847 2.958936 4.029441 2.764353 3.564111 10 H 4.158824 4.016847 5.209870 3.468072 4.180328 6 7 8 9 10 6 C 0.000000 7 H 1.085795 0.000000 8 C 1.334464 2.113099 0.000000 9 H 2.131739 3.093820 1.080853 0.000000 10 H 2.125016 2.488399 1.077910 1.803062 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 -1.562871 -0.456158 0.122392 2 1 0 -1.292805 -1.320375 0.712676 3 1 0 -2.602559 -0.450151 -0.164379 4 6 0 -0.709132 0.519291 -0.197817 5 1 0 -1.031201 1.389360 -0.762835 6 6 0 0.709537 0.519074 0.197725 7 1 0 1.032171 1.388149 0.763027 8 6 0 1.563359 -0.454693 -0.124078 9 1 0 1.293581 -1.311901 -0.724626 10 1 0 2.595452 -0.460159 0.186801 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1574272 5.4093337 4.6328951 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 70.5474323987 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000723 0.003622 0.000300 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467540880296E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.001882743 -0.002331995 -0.000396241 2 1 0.000647486 0.000282356 0.001084906 3 1 -0.000811286 -0.000226391 0.000153324 4 6 -0.000538941 0.004955360 -0.002804098 5 1 -0.000290853 -0.003009858 0.002011922 6 6 -0.000241482 0.003979186 0.003710285 7 1 0.000204695 -0.002793681 -0.002941652 8 6 -0.001748850 -0.001014113 -0.000646759 9 1 -0.000341827 0.000591619 -0.000957279 10 1 0.001238315 -0.000432482 0.000785593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955360 RMS 0.001930750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702713 RMS 0.001258975 Search for a local minimum. Step number 13 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 13 12 DE= 2.10D-04 DEPred=-1.21D-04 R=-1.74D+00 Trust test=-1.74D+00 RLast= 5.85D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74276. Iteration 1 RMS(Cart)= 0.11226199 RMS(Int)= 0.00787334 Iteration 2 RMS(Cart)= 0.01089579 RMS(Int)= 0.00005210 Iteration 3 RMS(Cart)= 0.00007047 RMS(Int)= 0.00000230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04251 -0.00001 -0.00008 0.00000 -0.00008 2.04243 R2 2.03812 0.00082 0.00393 0.00000 0.00393 2.04205 R3 2.52327 -0.00297 -0.00262 0.00000 -0.00262 2.52065 R4 2.05276 0.00341 0.01539 0.00000 0.01539 2.06816 R5 2.78315 -0.00088 -0.00614 0.00000 -0.00614 2.77701 R6 2.05186 0.00370 0.01665 0.00000 0.01665 2.06851 R7 2.52177 -0.00143 0.00031 0.00000 0.00031 2.52208 R8 2.04252 0.00005 0.00010 0.00000 0.00010 2.04262 R9 2.03696 0.00116 0.00525 0.00000 0.00525 2.04220 A1 1.97200 0.00058 0.00191 0.00000 0.00192 1.97392 A2 2.15955 -0.00065 0.00006 0.00000 0.00006 2.15961 A3 2.15139 0.00009 -0.00182 0.00000 -0.00181 2.14958 A4 2.11800 0.00104 -0.00812 0.00000 -0.00812 2.10987 A5 2.15481 0.00023 0.02151 0.00000 0.02151 2.17632 A6 2.01021 -0.00127 -0.01346 0.00000 -0.01346 1.99675 A7 2.01079 -0.00156 -0.01514 0.00000 -0.01514 1.99565 A8 2.15515 0.00038 0.02183 0.00000 0.02183 2.17698 A9 2.11705 0.00118 -0.00673 0.00000 -0.00673 2.11032 A10 2.15677 -0.00041 0.00259 0.00000 0.00259 2.15936 A11 2.14931 0.00033 0.00007 0.00000 0.00008 2.14939 A12 1.97710 0.00008 -0.00277 0.00000 -0.00276 1.97433 D1 -3.10179 -0.00107 -0.01128 0.00000 -0.01129 -3.11308 D2 0.01923 -0.00086 -0.01545 0.00000 -0.01545 0.00378 D3 0.01453 -0.00011 0.00020 0.00000 0.00020 0.01473 D4 3.13556 0.00010 -0.00397 0.00000 -0.00397 3.13159 D5 -2.15295 -0.00022 -0.21320 0.00000 -0.21320 -2.36615 D6 1.00959 -0.00041 -0.21138 0.00000 -0.21138 0.79821 D7 0.96923 0.00000 -0.21710 0.00000 -0.21710 0.75213 D8 -2.15142 -0.00019 -0.21528 0.00000 -0.21528 -2.36670 D9 0.03032 -0.00089 -0.02236 0.00000 -0.02236 0.00796 D10 -3.11716 -0.00076 -0.03306 0.00000 -0.03306 3.13297 D11 -3.08910 -0.00107 -0.02036 0.00000 -0.02036 -3.10946 D12 0.04661 -0.00093 -0.03106 0.00000 -0.03106 0.01555 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.316543 0.001800 NO RMS Displacement 0.119859 0.001200 NO Predicted change in Energy=-1.849622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.245189 1.727394 -0.157044 2 1 0 -4.858304 2.676930 -0.498870 3 1 0 -6.324995 1.693599 -0.132691 4 6 0 -4.474919 0.694039 0.186570 5 1 0 -4.917272 -0.256151 0.501565 6 6 0 -3.005743 0.698881 0.154703 7 1 0 -2.560920 -0.201608 -0.280517 8 6 0 -2.238136 1.682477 0.628565 9 1 0 -2.628039 2.577242 1.093031 10 1 0 -1.158186 1.655889 0.598796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080808 0.000000 3 H 1.080609 1.803388 0.000000 4 C 1.333869 2.132761 2.126929 0.000000 5 H 2.115596 3.099567 2.487065 1.094422 0.000000 6 C 2.483977 2.787798 3.476995 1.469530 2.164797 7 H 3.307808 3.689394 4.216861 2.164197 2.483349 8 C 3.108306 3.020815 4.157168 2.485069 3.309407 9 H 3.022317 2.741927 3.993832 2.789102 3.690330 10 H 4.156922 3.992276 5.218468 3.477903 4.218540 6 7 8 9 10 6 C 0.000000 7 H 1.094607 0.000000 8 C 1.334625 2.116694 0.000000 9 H 2.133391 3.100507 1.080906 0.000000 10 H 2.127569 2.488202 1.080688 1.803782 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 -1.550447 -0.474021 0.102154 2 1 0 -1.244762 -1.398640 0.570962 3 1 0 -2.605813 -0.444160 -0.128121 4 6 0 -0.718681 0.536576 -0.154878 5 1 0 -1.083894 1.463466 -0.607928 6 6 0 0.717900 0.536917 0.154562 7 1 0 1.081627 1.464609 0.607613 8 6 0 1.551166 -0.473637 -0.101703 9 1 0 1.246950 -1.397392 -0.573387 10 1 0 2.606265 -0.442893 0.130049 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7770530 5.5205288 4.5845298 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 70.5378198945 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000664 0.000086 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000615 -0.002988 -0.000215 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465130548478E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000668173 -0.000115658 -0.000246878 2 1 0.000426746 0.000046984 0.000518007 3 1 0.000166381 -0.000093288 -0.000053400 4 6 -0.001205349 0.000315418 -0.000358330 5 1 0.000496918 -0.000106870 0.000611280 6 6 0.001810296 0.000821394 0.000712376 7 1 -0.000435887 0.000135941 -0.000602588 8 6 -0.001267488 -0.000988803 0.000062881 9 1 -0.000401727 0.000084124 -0.000664295 10 1 -0.000258063 -0.000099242 0.000020946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810296 RMS 0.000622661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054437 RMS 0.000720374 Search for a local minimum. Step number 14 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 13 12 14 ITU= 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.01529 0.01831 0.02111 0.02317 Eigenvalues --- 0.02751 0.04118 0.12815 0.13860 0.15864 Eigenvalues --- 0.16001 0.16014 0.16083 0.16607 0.22008 Eigenvalues --- 0.32585 0.37164 0.37215 0.37230 0.37230 Eigenvalues --- 0.37254 0.38501 0.55169 0.76281 RFO step: Lambda=-1.34026852D-04 EMin= 4.75577934D-04 Quartic linear search produced a step of 0.01465. Iteration 1 RMS(Cart)= 0.04986254 RMS(Int)= 0.00095616 Iteration 2 RMS(Cart)= 0.00114037 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04243 0.00003 0.00000 0.00004 0.00004 2.04247 R2 2.04205 -0.00016 -0.00002 -0.00146 -0.00148 2.04057 R3 2.52065 -0.00091 0.00001 -0.00023 -0.00022 2.52043 R4 2.06816 0.00007 -0.00008 -0.00285 -0.00293 2.06523 R5 2.77701 -0.00054 0.00003 0.00262 0.00265 2.77966 R6 2.06851 -0.00005 -0.00008 -0.00342 -0.00351 2.06500 R7 2.52208 -0.00205 0.00000 -0.00225 -0.00225 2.51983 R8 2.04262 -0.00007 0.00000 -0.00020 -0.00020 2.04241 R9 2.04220 -0.00026 -0.00003 -0.00191 -0.00193 2.04027 A1 1.97392 0.00035 -0.00001 0.00195 0.00194 1.97586 A2 2.15961 -0.00054 0.00000 -0.00320 -0.00320 2.15641 A3 2.14958 0.00019 0.00001 0.00128 0.00129 2.15087 A4 2.10987 0.00140 0.00004 0.00703 0.00704 2.11691 A5 2.17632 -0.00161 -0.00011 -0.00975 -0.00989 2.16643 A6 1.99675 0.00022 0.00007 0.00302 0.00306 1.99981 A7 1.99565 0.00039 0.00008 0.00428 0.00432 1.99997 A8 2.17698 -0.00171 -0.00011 -0.01021 -0.01036 2.16662 A9 2.11032 0.00132 0.00003 0.00625 0.00625 2.11657 A10 2.15936 -0.00054 -0.00001 -0.00352 -0.00357 2.15579 A11 2.14939 0.00018 0.00000 0.00103 0.00099 2.15038 A12 1.97433 0.00036 0.00001 0.00270 0.00268 1.97701 D1 -3.11308 -0.00059 0.00006 -0.02031 -0.02026 -3.13334 D2 0.00378 -0.00028 0.00008 -0.00457 -0.00448 -0.00070 D3 0.01473 -0.00022 0.00000 -0.01690 -0.01691 -0.00218 D4 3.13159 0.00008 0.00002 -0.00116 -0.00113 3.13046 D5 -2.36615 -0.00007 0.00108 -0.07143 -0.07034 -2.43650 D6 0.79821 -0.00038 0.00107 -0.08782 -0.08673 0.71148 D7 0.75213 0.00024 0.00110 -0.05653 -0.05545 0.69668 D8 -2.36670 -0.00007 0.00109 -0.07292 -0.07183 -2.43853 D9 0.00796 -0.00039 0.00011 -0.00769 -0.00757 0.00039 D10 3.13297 0.00010 0.00017 0.00822 0.00840 3.14137 D11 -3.10946 -0.00070 0.00010 -0.02505 -0.02496 -3.13441 D12 0.01555 -0.00021 0.00016 -0.00913 -0.00898 0.00657 Item Value Threshold Converged? Maximum Force 0.002054 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.138866 0.001800 NO RMS Displacement 0.049853 0.001200 NO Predicted change in Energy=-6.870826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.228019 1.732955 -0.136581 2 1 0 -4.821299 2.691786 -0.425386 3 1 0 -6.307637 1.711882 -0.134417 4 6 0 -4.475627 0.676742 0.175218 5 1 0 -4.926556 -0.278593 0.455164 6 6 0 -3.004728 0.679637 0.165694 7 1 0 -2.550818 -0.229091 -0.237152 8 6 0 -2.255494 1.688588 0.611467 9 1 0 -2.665515 2.600169 1.022599 10 1 0 -1.176009 1.674618 0.597503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080827 0.000000 3 H 1.079825 1.803905 0.000000 4 C 1.333754 2.130873 2.126887 0.000000 5 H 2.118341 3.099936 2.493387 1.092873 0.000000 6 C 2.478683 2.774536 3.473442 1.470932 2.166892 7 H 3.320715 3.704328 4.229848 2.166903 2.475052 8 C 3.065527 2.943608 4.120285 2.478535 3.320965 9 H 2.943160 2.598550 3.923365 2.773830 3.704263 10 H 4.118382 3.920341 5.183695 3.472975 4.231063 6 7 8 9 10 6 C 0.000000 7 H 1.092752 0.000000 8 C 1.333435 2.117750 0.000000 9 H 2.130211 3.099168 1.080799 0.000000 10 H 2.126185 2.492160 1.079665 1.804433 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 -1.529614 -0.484137 0.096210 2 1 0 -1.192347 -1.421669 0.515104 3 1 0 -2.590417 -0.464922 -0.104660 4 6 0 -0.722110 0.550883 -0.139519 5 1 0 -1.104495 1.485430 -0.557583 6 6 0 0.722221 0.550892 0.138956 7 1 0 1.104289 1.484457 0.559178 8 6 0 1.529818 -0.483595 -0.096995 9 1 0 1.192383 -1.420475 -0.517139 10 1 0 2.588698 -0.467078 0.113192 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3074168 5.6532211 4.6210195 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 70.6441403183 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000124 -0.002018 0.000165 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464678507137E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 -0.000032634 -0.000104232 -0.000270006 2 1 0.000113025 0.000093489 -0.000026580 3 1 -0.000192600 -0.000024392 0.000058613 4 6 0.000373933 0.000416679 0.000442684 5 1 0.000070674 -0.000488311 -0.000000640 6 6 -0.000652448 0.000271703 -0.000387199 7 1 -0.000095079 -0.000578228 -0.000107517 8 6 0.000169631 0.000415698 -0.000231754 9 1 -0.000045866 0.000085815 0.000209901 10 1 0.000291364 -0.000088221 0.000312496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652448 RMS 0.000283112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643137 RMS 0.000250911 Search for a local minimum. Step number 15 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 13 12 14 15 DE= -4.52D-05 DEPred=-6.87D-05 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 7.1352D-01 4.5150D-01 Trust test= 6.58D-01 RLast= 1.51D-01 DXMaxT set to 4.52D-01 ITU= 1 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.01544 0.01920 0.02098 0.02190 Eigenvalues --- 0.02820 0.04473 0.13463 0.14071 0.15104 Eigenvalues --- 0.16001 0.16024 0.16106 0.16280 0.22011 Eigenvalues --- 0.31825 0.37153 0.37218 0.37230 0.37230 Eigenvalues --- 0.37325 0.38633 0.55353 0.76718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-5.95760414D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73693 0.26307 Iteration 1 RMS(Cart)= 0.05272266 RMS(Int)= 0.00112027 Iteration 2 RMS(Cart)= 0.00172015 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04247 0.00013 -0.00001 0.00033 0.00032 2.04279 R2 2.04057 0.00019 0.00039 0.00037 0.00076 2.04134 R3 2.52043 0.00009 0.00006 -0.00113 -0.00107 2.51936 R4 2.06523 0.00040 0.00077 0.00217 0.00294 2.06817 R5 2.77966 -0.00033 -0.00070 -0.00002 -0.00071 2.77895 R6 2.06500 0.00048 0.00092 0.00227 0.00319 2.06819 R7 2.51983 0.00064 0.00059 -0.00119 -0.00060 2.51923 R8 2.04241 0.00017 0.00005 0.00028 0.00033 2.04275 R9 2.04027 0.00029 0.00051 0.00054 0.00105 2.04132 A1 1.97586 0.00007 -0.00051 0.00186 0.00135 1.97721 A2 2.15641 -0.00007 0.00084 -0.00283 -0.00200 2.15442 A3 2.15087 0.00000 -0.00034 0.00101 0.00067 2.15154 A4 2.11691 0.00014 -0.00185 0.00589 0.00404 2.12096 A5 2.16643 0.00026 0.00260 -0.00353 -0.00092 2.16550 A6 1.99981 -0.00039 -0.00081 -0.00235 -0.00315 1.99667 A7 1.99997 -0.00048 -0.00114 -0.00232 -0.00346 1.99652 A8 2.16662 0.00029 0.00273 -0.00362 -0.00089 2.16573 A9 2.11657 0.00019 -0.00164 0.00593 0.00429 2.12086 A10 2.15579 -0.00001 0.00094 -0.00237 -0.00143 2.15436 A11 2.15038 0.00006 -0.00026 0.00141 0.00115 2.15153 A12 1.97701 -0.00005 -0.00070 0.00096 0.00025 1.97727 D1 -3.13334 0.00008 0.00533 -0.00858 -0.00325 -3.13658 D2 -0.00070 -0.00009 0.00118 -0.00790 -0.00673 -0.00743 D3 -0.00218 0.00013 0.00445 -0.00336 0.00110 -0.00108 D4 3.13046 -0.00004 0.00030 -0.00268 -0.00239 3.12807 D5 -2.43650 0.00002 0.01851 0.07854 0.09704 -2.33945 D6 0.71148 0.00026 0.02281 0.08108 0.10388 0.81536 D7 0.69668 -0.00014 0.01459 0.07921 0.09382 0.79049 D8 -2.43853 0.00010 0.01890 0.08176 0.10065 -2.33788 D9 0.00039 0.00000 0.00199 -0.01047 -0.00848 -0.00810 D10 3.14137 -0.00041 -0.00221 -0.01352 -0.01574 3.12563 D11 -3.13441 0.00026 0.00657 -0.00773 -0.00115 -3.13557 D12 0.00657 -0.00014 0.00236 -0.01078 -0.00841 -0.00184 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.139851 0.001800 NO RMS Displacement 0.052922 0.001200 NO Predicted change in Energy=-2.044924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.236196 1.726335 -0.158640 2 1 0 -4.835889 2.670895 -0.499391 3 1 0 -6.315920 1.703985 -0.134299 4 6 0 -4.475056 0.689043 0.190760 5 1 0 -4.914196 -0.255254 0.527266 6 6 0 -3.005110 0.694605 0.148834 7 1 0 -2.562543 -0.197017 -0.306078 8 6 0 -2.247646 1.680384 0.630182 9 1 0 -2.651310 2.571415 1.090207 10 1 0 -1.167835 1.664302 0.605268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080996 0.000000 3 H 1.080229 1.805187 0.000000 4 C 1.333188 2.129378 2.127099 0.000000 5 H 2.121520 3.102017 2.498223 1.094430 0.000000 6 C 2.477247 2.770861 3.472819 1.470554 2.165653 7 H 3.296883 3.664750 4.210837 2.165561 2.495621 8 C 3.091243 2.992666 4.139546 2.477338 3.296631 9 H 2.992561 2.703536 3.959952 2.770990 3.664372 10 H 4.139924 3.960824 5.201088 3.472846 4.210226 6 7 8 9 10 6 C 0.000000 7 H 1.094441 0.000000 8 C 1.333119 2.121409 0.000000 9 H 2.129266 3.101888 1.080974 0.000000 10 H 2.127022 2.498054 1.080218 1.805192 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 -1.542025 -0.474264 0.105966 2 1 0 -1.223094 -1.393975 0.576036 3 1 0 -2.597516 -0.455442 -0.123120 4 6 0 -0.717782 0.539464 -0.159303 5 1 0 -1.075651 1.459120 -0.632525 6 6 0 0.717779 0.539224 0.159592 7 1 0 1.076056 1.459304 0.631705 8 6 0 1.541950 -0.474420 -0.105876 9 1 0 1.222847 -1.394175 -0.575694 10 1 0 2.597824 -0.454854 0.121322 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6190598 5.5681197 4.6203692 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 70.6021005941 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000117 0.001606 0.000012 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464562207048E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000193918 0.000057671 0.000101810 2 1 0.000014713 0.000053150 -0.000116770 3 1 0.000058209 0.000002202 0.000000631 4 6 -0.000350558 -0.000291685 0.000151900 5 1 0.000181099 0.000229444 -0.000226592 6 6 0.000313868 -0.000455309 -0.000191325 7 1 -0.000173151 0.000209800 0.000213368 8 6 0.000214172 0.000086034 0.000031932 9 1 -0.000013486 0.000071921 0.000096735 10 1 -0.000050947 0.000036773 -0.000061687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455309 RMS 0.000180545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340305 RMS 0.000122912 Search for a local minimum. Step number 16 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 13 12 14 15 16 DE= -1.16D-05 DEPred=-2.04D-05 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 7.5933D-01 5.9764D-01 Trust test= 5.69D-01 RLast= 1.99D-01 DXMaxT set to 5.98D-01 ITU= 1 1 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01558 0.01931 0.02131 0.02239 Eigenvalues --- 0.02823 0.04487 0.12780 0.14134 0.14749 Eigenvalues --- 0.16001 0.16027 0.16106 0.16219 0.22013 Eigenvalues --- 0.33640 0.37151 0.37218 0.37230 0.37232 Eigenvalues --- 0.37321 0.38614 0.55373 0.77419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.07862582D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63999 0.27934 0.08067 Iteration 1 RMS(Cart)= 0.01997081 RMS(Int)= 0.00016346 Iteration 2 RMS(Cart)= 0.00023733 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04279 0.00009 -0.00012 0.00026 0.00015 2.04293 R2 2.04134 -0.00006 -0.00016 -0.00001 -0.00017 2.04117 R3 2.51936 0.00016 0.00040 0.00017 0.00057 2.51993 R4 2.06817 -0.00034 -0.00082 -0.00035 -0.00117 2.06700 R5 2.77895 0.00029 0.00004 0.00008 0.00012 2.77907 R6 2.06819 -0.00033 -0.00087 -0.00031 -0.00118 2.06702 R7 2.51923 0.00025 0.00040 0.00029 0.00068 2.51991 R8 2.04275 0.00011 -0.00010 0.00029 0.00018 2.04293 R9 2.04132 -0.00005 -0.00022 0.00004 -0.00018 2.04113 A1 1.97721 -0.00001 -0.00064 0.00036 -0.00028 1.97693 A2 2.15442 0.00002 0.00098 -0.00038 0.00060 2.15502 A3 2.15154 -0.00001 -0.00035 0.00002 -0.00032 2.15122 A4 2.12096 -0.00001 -0.00202 0.00100 -0.00103 2.11993 A5 2.16550 0.00012 0.00113 0.00005 0.00118 2.16668 A6 1.99667 -0.00011 0.00089 -0.00106 -0.00017 1.99649 A7 1.99652 -0.00009 0.00090 -0.00098 -0.00008 1.99644 A8 2.16573 0.00008 0.00116 -0.00011 0.00105 2.16679 A9 2.12086 0.00001 -0.00205 0.00106 -0.00098 2.11987 A10 2.15436 0.00003 0.00080 -0.00025 0.00056 2.15492 A11 2.15153 -0.00001 -0.00050 0.00011 -0.00038 2.15115 A12 1.97727 -0.00002 -0.00031 0.00013 -0.00018 1.97709 D1 -3.13658 0.00011 0.00280 0.00113 0.00393 -3.13265 D2 -0.00743 0.00005 0.00278 -0.00096 0.00182 -0.00561 D3 -0.00108 0.00003 0.00097 0.00218 0.00315 0.00207 D4 3.12807 -0.00002 0.00095 0.00009 0.00104 3.12911 D5 -2.33945 -0.00001 -0.02926 -0.00895 -0.03822 -2.37767 D6 0.81536 -0.00001 -0.03040 -0.00695 -0.03735 0.77801 D7 0.79049 -0.00006 -0.02930 -0.01090 -0.04020 0.75029 D8 -2.33788 -0.00006 -0.03044 -0.00889 -0.03933 -2.37721 D9 -0.00810 0.00005 0.00366 -0.00085 0.00282 -0.00528 D10 3.12563 0.00006 0.00499 -0.00251 0.00248 3.12810 D11 -3.13557 0.00005 0.00243 0.00131 0.00373 -3.13183 D12 -0.00184 0.00006 0.00375 -0.00036 0.00340 0.00155 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.053907 0.001800 NO RMS Displacement 0.019953 0.001200 NO Predicted change in Energy=-3.821889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.234122 1.728979 -0.150654 2 1 0 -4.832059 2.679444 -0.472652 3 1 0 -6.313885 1.706176 -0.133534 4 6 0 -4.475245 0.685151 0.185097 5 1 0 -4.917495 -0.264828 0.498740 6 6 0 -3.004953 0.689806 0.154457 7 1 0 -2.559395 -0.210176 -0.279074 8 6 0 -2.249656 1.684009 0.622703 9 1 0 -2.655057 2.583181 1.065258 10 1 0 -1.169834 1.666950 0.603768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.080139 1.805009 0.000000 4 C 1.333492 2.130059 2.127115 0.000000 5 H 2.120667 3.101554 2.496904 1.093809 0.000000 6 C 2.478340 2.773128 3.473468 1.470618 2.165104 7 H 3.306203 3.681355 4.217794 2.165074 2.483670 8 C 3.083366 2.976491 4.134048 2.478399 3.306161 9 H 2.976521 2.667165 3.948830 2.773136 3.681131 10 H 4.134179 3.949141 5.196770 3.473464 4.217554 6 7 8 9 10 6 C 0.000000 7 H 1.093819 0.000000 8 C 1.333480 2.120632 0.000000 9 H 2.129989 3.101488 1.081071 0.000000 10 H 2.127052 2.496777 1.080122 1.805087 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 -1.538301 -0.477839 0.102285 2 1 0 -1.213127 -1.404700 0.553851 3 1 0 -2.595693 -0.458085 -0.117333 4 6 0 -0.719374 0.543326 -0.152233 5 1 0 -1.085591 1.470174 -0.603072 6 6 0 0.719366 0.543242 0.152309 7 1 0 1.085724 1.470239 0.602750 8 6 0 1.538279 -0.477930 -0.102171 9 1 0 1.213061 -1.404633 -0.554021 10 1 0 2.595805 -0.457788 0.116683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5124228 5.5953523 4.6174840 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 70.6111649317 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000550 -0.000011 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464523304219E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 -0.000009238 -0.000045004 0.000090631 2 1 0.000023931 0.000006078 -0.000035366 3 1 0.000007699 -0.000010973 -0.000014545 4 6 -0.000147465 0.000058267 -0.000068020 5 1 0.000026621 0.000009338 -0.000009211 6 6 0.000143373 -0.000004578 0.000065823 7 1 -0.000025328 0.000015262 -0.000006883 8 6 -0.000005821 -0.000064753 -0.000010683 9 1 -0.000014090 0.000023475 0.000006627 10 1 0.000000319 0.000012887 -0.000018372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147465 RMS 0.000049898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097615 RMS 0.000027029 Search for a local minimum. Step number 17 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 13 12 14 15 16 17 DE= -3.89D-06 DEPred=-3.82D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 1.0051D+00 2.3426D-01 Trust test= 1.02D+00 RLast= 7.81D-02 DXMaxT set to 5.98D-01 ITU= 1 1 1 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.01546 0.01983 0.02116 0.02242 Eigenvalues --- 0.02845 0.04471 0.12704 0.14119 0.14454 Eigenvalues --- 0.16001 0.16024 0.16098 0.16227 0.22002 Eigenvalues --- 0.32904 0.36909 0.37219 0.37226 0.37232 Eigenvalues --- 0.37249 0.38864 0.55282 0.78013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.38438679D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90959 0.04003 0.04110 0.00928 Iteration 1 RMS(Cart)= 0.00040808 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00002 -0.00003 0.00010 0.00007 2.04300 R2 2.04117 -0.00001 -0.00001 0.00000 -0.00001 2.04116 R3 2.51993 -0.00006 0.00000 -0.00012 -0.00011 2.51982 R4 2.06700 -0.00002 -0.00001 -0.00002 -0.00004 2.06696 R5 2.77907 0.00010 0.00000 0.00023 0.00024 2.77930 R6 2.06702 -0.00002 -0.00002 -0.00001 -0.00003 2.06699 R7 2.51991 -0.00004 -0.00001 -0.00005 -0.00006 2.51985 R8 2.04293 0.00003 -0.00003 0.00011 0.00008 2.04301 R9 2.04113 0.00000 -0.00002 0.00004 0.00002 2.04115 A1 1.97693 0.00002 -0.00006 0.00017 0.00011 1.97704 A2 2.15502 -0.00002 0.00008 -0.00019 -0.00012 2.15490 A3 2.15122 0.00000 -0.00002 0.00001 0.00000 2.15122 A4 2.11993 0.00001 -0.00018 0.00027 0.00009 2.12002 A5 2.16668 0.00003 0.00003 0.00011 0.00014 2.16682 A6 1.99649 -0.00003 0.00015 -0.00038 -0.00023 1.99626 A7 1.99644 -0.00002 0.00014 -0.00034 -0.00019 1.99624 A8 2.16679 0.00001 0.00005 0.00002 0.00007 2.16686 A9 2.11987 0.00001 -0.00019 0.00032 0.00014 2.12001 A10 2.15492 -0.00001 0.00005 -0.00010 -0.00004 2.15487 A11 2.15115 0.00001 -0.00003 0.00007 0.00004 2.15119 A12 1.97709 0.00000 -0.00002 0.00003 0.00001 1.97710 D1 -3.13265 0.00003 0.00000 0.00098 0.00098 -3.13168 D2 -0.00561 0.00003 0.00022 0.00069 0.00091 -0.00470 D3 0.00207 -0.00002 -0.00018 -0.00018 -0.00036 0.00171 D4 3.12911 -0.00001 0.00004 -0.00047 -0.00043 3.12868 D5 -2.37767 0.00001 -0.00078 0.00160 0.00082 -2.37685 D6 0.77801 -0.00001 -0.00105 0.00089 -0.00016 0.77785 D7 0.75029 0.00001 -0.00058 0.00133 0.00076 0.75105 D8 -2.37721 -0.00001 -0.00085 0.00062 -0.00023 -2.37744 D9 -0.00528 0.00001 0.00024 0.00018 0.00042 -0.00486 D10 3.12810 0.00003 0.00049 0.00058 0.00107 3.12917 D11 -3.13183 -0.00001 -0.00005 -0.00058 -0.00063 -3.13246 D12 0.00155 0.00001 0.00020 -0.00017 0.00003 0.00158 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.004360D-07 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) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4706 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2699 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4734 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2557 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.463 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1417 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3906 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3874 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1477 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4598 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4676 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2519 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4877 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3215 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1186 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2849 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2304 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5767 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 42.9887 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2042 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3026 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2271 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4408 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.234122 1.728979 -0.150654 2 1 0 -4.832059 2.679444 -0.472652 3 1 0 -6.313885 1.706176 -0.133534 4 6 0 -4.475245 0.685151 0.185097 5 1 0 -4.917495 -0.264828 0.498740 6 6 0 -3.004953 0.689806 0.154457 7 1 0 -2.559395 -0.210176 -0.279074 8 6 0 -2.249656 1.684009 0.622703 9 1 0 -2.655057 2.583181 1.065258 10 1 0 -1.169834 1.666950 0.603768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.080139 1.805009 0.000000 4 C 1.333492 2.130059 2.127115 0.000000 5 H 2.120667 3.101554 2.496904 1.093809 0.000000 6 C 2.478340 2.773128 3.473468 1.470618 2.165104 7 H 3.306203 3.681355 4.217794 2.165074 2.483670 8 C 3.083366 2.976491 4.134048 2.478399 3.306161 9 H 2.976521 2.667165 3.948830 2.773136 3.681131 10 H 4.134179 3.949141 5.196770 3.473464 4.217554 6 7 8 9 10 6 C 0.000000 7 H 1.093819 0.000000 8 C 1.333480 2.120632 0.000000 9 H 2.129989 3.101488 1.081071 0.000000 10 H 2.127052 2.496777 1.080122 1.805087 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 -1.538301 -0.477839 0.102285 2 1 0 -1.213127 -1.404700 0.553851 3 1 0 -2.595693 -0.458085 -0.117333 4 6 0 -0.719374 0.543326 -0.152233 5 1 0 -1.085591 1.470174 -0.603072 6 6 0 0.719366 0.543242 0.152309 7 1 0 1.085724 1.470239 0.602750 8 6 0 1.538279 -0.477930 -0.102171 9 1 0 1.213061 -1.404633 -0.554021 10 1 0 2.595805 -0.457788 0.116683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5124228 5.5953523 4.6174840 ********************************************************************** 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 -- -1.03432 -0.94199 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53667 -0.47185 -0.43501 -0.41334 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06360 0.16002 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846233 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858759 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331111 0.000000 0.000000 9 H 0.000000 0.000000 0.846235 0.000000 10 H 0.000000 0.000000 0.000000 0.851172 Mulliken charges: 1 1 C -0.331117 2 H 0.153767 3 H 0.148823 4 C -0.112713 5 H 0.141241 6 C -0.112718 7 H 0.141233 8 C -0.331111 9 H 0.153765 10 H 0.148828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028526 4 C 0.028528 6 C 0.028515 8 C -0.028517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1428 Z= -0.0012 Tot= 0.1428 N-N= 7.061116493172D+01 E-N=-1.143427539015D+02 KE=-1.311233022853D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C4H6|XP715|14-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.2341223736,1.7289789549,-0.1506541105|H,-4.83205913 28,2.679443605,-0.4726519289|H,-6.3138853897,1.7061762752,-0.133534046 3|C,-4.4752445309,0.6851514949,0.1850966669|H,-4.9174954457,-0.2648278 003,0.4987396327|C,-3.004952911,0.6898061621,0.1544566671|H,-2.5593954 179,-0.2101764245,-0.2790740523|C,-2.249655639,1.6840093472,0.62270324 37|H,-2.6550573852,2.5831811665,1.0652575646|H,-1.1698342642,1.6669496 89,0.6037683729||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD= 2.922e-009|RMSF=4.990e-005|Dipole=0.0000831,-0.0561079,-0.0031523|PG=C 01 [X(C4H6)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 6 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:31:17 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2341223736,1.7289789549,-0.1506541105 H,0,-4.8320591328,2.679443605,-0.4726519289 H,0,-6.3138853897,1.7061762752,-0.1335340463 C,0,-4.4752445309,0.6851514949,0.1850966669 H,0,-4.9174954457,-0.2648278003,0.4987396327 C,0,-3.004952911,0.6898061621,0.1544566671 H,0,-2.5593954179,-0.2101764245,-0.2790740523 C,0,-2.249655639,1.6840093472,0.6227032437 H,0,-2.6550573852,2.5831811665,1.0652575646 H,0,-1.1698342642,1.666949689,0.6037683729 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) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4706 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2699 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4734 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2557 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.463 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1417 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3906 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3874 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1477 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4598 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4676 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2519 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.279 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4877 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.3215 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1186 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2849 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.2304 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5767 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 42.9887 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.2042 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.3026 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.2271 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4408 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0889 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 -5.234122 1.728979 -0.150654 2 1 0 -4.832059 2.679444 -0.472652 3 1 0 -6.313885 1.706176 -0.133534 4 6 0 -4.475245 0.685151 0.185097 5 1 0 -4.917495 -0.264828 0.498740 6 6 0 -3.004953 0.689806 0.154457 7 1 0 -2.559395 -0.210176 -0.279074 8 6 0 -2.249656 1.684009 0.622703 9 1 0 -2.655057 2.583181 1.065258 10 1 0 -1.169834 1.666950 0.603768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.080139 1.805009 0.000000 4 C 1.333492 2.130059 2.127115 0.000000 5 H 2.120667 3.101554 2.496904 1.093809 0.000000 6 C 2.478340 2.773128 3.473468 1.470618 2.165104 7 H 3.306203 3.681355 4.217794 2.165074 2.483670 8 C 3.083366 2.976491 4.134048 2.478399 3.306161 9 H 2.976521 2.667165 3.948830 2.773136 3.681131 10 H 4.134179 3.949141 5.196770 3.473464 4.217554 6 7 8 9 10 6 C 0.000000 7 H 1.093819 0.000000 8 C 1.333480 2.120632 0.000000 9 H 2.129989 3.101488 1.081071 0.000000 10 H 2.127052 2.496777 1.080122 1.805087 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 -1.538301 -0.477839 0.102285 2 1 0 -1.213127 -1.404700 0.553851 3 1 0 -2.595693 -0.458085 -0.117333 4 6 0 -0.719374 0.543326 -0.152233 5 1 0 -1.085591 1.470174 -0.603072 6 6 0 0.719366 0.543242 0.152309 7 1 0 1.085724 1.470239 0.602750 8 6 0 1.538279 -0.477930 -0.102171 9 1 0 1.213061 -1.404633 -0.554021 10 1 0 2.595805 -0.457788 0.116683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5124228 5.5953523 4.6174840 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 70.6111649317 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_new.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=887893. 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) = 0.464523304218E-01 A.U. after 2 cycles NFock= 1 Conv=0.37D-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=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.94D-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 -- -1.03432 -0.94199 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53667 -0.47185 -0.43501 -0.41334 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06360 0.16002 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846233 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858759 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331111 0.000000 0.000000 9 H 0.000000 0.000000 0.846235 0.000000 10 H 0.000000 0.000000 0.000000 0.851172 Mulliken charges: 1 1 C -0.331117 2 H 0.153767 3 H 0.148823 4 C -0.112713 5 H 0.141241 6 C -0.112718 7 H 0.141233 8 C -0.331111 9 H 0.153765 10 H 0.148828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028526 4 C 0.028528 6 C 0.028515 8 C -0.028517 APT charges: 1 1 C -0.427432 2 H 0.168143 3 H 0.195524 4 C -0.085381 5 H 0.149154 6 C -0.085415 7 H 0.149143 8 C -0.427411 9 H 0.168131 10 H 0.195528 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063764 4 C 0.063772 6 C 0.063728 8 C -0.063753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1428 Z= -0.0012 Tot= 0.1428 N-N= 7.061116493172D+01 E-N=-1.143427539022D+02 KE=-1.311233022865D+01 Exact polarizability: 50.219 0.001 36.608 -3.213 -0.002 11.224 Approx polarizability: 30.375 0.001 29.172 -1.599 -0.002 7.186 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 --- -3.6311 -2.4720 -0.0647 0.1707 0.3693 7.5084 Low frequencies --- 78.1538 281.9885 431.3535 Diagonal vibrational polarizability: 1.8280665 2.9908521 5.6203522 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 -- 78.1527 281.9885 431.3535 Red. masses -- 1.6796 2.2357 1.3830 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1998 0.7305 7.4173 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 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 8 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 9 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 10 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 4 5 6 A A A Frequencies -- 601.6296 675.1367 915.4614 Red. masses -- 1.7111 1.3263 1.5071 Frc consts -- 0.3649 0.3562 0.7442 IR Inten -- 1.8354 0.5685 5.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 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 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.02 8 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.3972 973.0406 1038.6929 Red. masses -- 1.1659 1.3852 1.5463 Frc consts -- 0.6011 0.7727 0.9829 IR Inten -- 29.0598 4.7822 38.8220 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 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 9 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1077 1046.8107 1137.0113 Red. masses -- 1.3424 1.3382 1.6104 Frc consts -- 0.8639 0.8640 1.2266 IR Inten -- 18.0709 134.7239 0.0647 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 -0.45 -0.13 0.18 0.47 0.27 0.12 0.00 3 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 0.04 -0.03 -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 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 9 1 -0.09 -0.20 0.47 -0.13 -0.17 0.45 -0.27 0.12 0.00 10 1 -0.09 -0.18 0.44 -0.07 -0.21 0.41 -0.04 -0.03 0.01 13 14 15 A A A Frequencies -- 1259.4098 1286.0994 1328.6277 Red. masses -- 1.1425 1.3854 1.0874 Frc consts -- 1.0677 1.3501 1.1310 IR Inten -- 0.3143 0.2021 10.9140 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 0.04 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 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 8 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 0.01 -0.08 -0.04 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5987 1778.1766 1789.3079 Red. masses -- 1.2741 8.4041 9.0973 Frc consts -- 1.3694 15.6563 17.1606 IR Inten -- 24.4934 2.3305 0.9343 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 0.28 -0.07 2 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.10 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 0.38 -0.29 -0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 8 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5726 2723.6172 2746.4771 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7141 4.7342 4.8129 IR Inten -- 34.2163 0.0352 74.0339 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 0.39 -0.18 0.11 -0.38 0.18 0.05 -0.21 0.10 3 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.30 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 1 0.13 0.33 0.16 0.12 0.30 0.14 0.19 0.50 0.24 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 10 1 -0.38 0.02 -0.07 -0.42 0.02 -0.08 0.30 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.5355 2784.6379 2790.6783 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8198 4.8383 IR Inten -- 128.1646 140.6451 74.9901 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 -0.43 0.21 -0.15 0.43 -0.21 3 1 -0.24 -0.01 -0.05 -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 0.52 -0.25 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 1 0.20 0.53 0.25 0.01 0.04 0.02 0.00 0.02 0.01 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 9 1 0.05 0.20 0.09 0.15 0.42 0.21 0.15 0.43 0.21 10 1 0.25 -0.01 0.05 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89298 322.54291 390.84948 X 0.99998 0.00002 0.00661 Y -0.00002 1.00000 0.00001 Z -0.00661 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03243 0.26853 0.22160 Rotational constants (GHZ): 21.51242 5.59535 4.61748 Zero-point vibrational energy 206185.5 (Joules/Mol) 49.27951 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.44 405.72 620.62 865.61 971.37 (Kelvin) 1317.14 1345.83 1399.99 1494.45 1503.67 1506.13 1635.90 1812.01 1850.41 1911.60 1943.21 2558.40 2574.41 3915.73 3918.67 3951.56 3960.28 4006.47 4015.16 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051316 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= 0.097769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.614 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 7.857 Vibration 1 0.599 1.964 3.937 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 0.248984D-23 -23.603828 -54.349823 Total V=0 0.329809D+13 12.518263 28.824366 Vib (Bot) 0.433064D-35 -35.363448 -81.427348 Vib (Bot) 1 0.263589D+01 0.420927 0.969221 Vib (Bot) 2 0.681090D+00 -0.166795 -0.384061 Vib (Bot) 3 0.403508D+00 -0.394148 -0.907558 Vib (Bot) 4 0.247776D+00 -0.605941 -1.395230 Vib (V=0) 0.573645D+01 0.758643 1.746841 Vib (V=0) 1 0.318289D+01 0.502822 1.157790 Vib (V=0) 2 0.134492D+01 0.128695 0.296332 Vib (V=0) 3 0.114251D+01 0.057860 0.133227 Vib (V=0) 4 0.105803D+01 0.024496 0.056405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368136D+05 4.566008 10.513621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009238 -0.000045004 0.000090631 2 1 0.000023931 0.000006078 -0.000035366 3 1 0.000007699 -0.000010973 -0.000014545 4 6 -0.000147465 0.000058267 -0.000068020 5 1 0.000026621 0.000009338 -0.000009212 6 6 0.000143373 -0.000004578 0.000065823 7 1 -0.000025328 0.000015262 -0.000006884 8 6 -0.000005821 -0.000064753 -0.000010683 9 1 -0.000014091 0.000023475 0.000006627 10 1 0.000000319 0.000012887 -0.000018373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147465 RMS 0.000049898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097614 RMS 0.000027029 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 --- 0.10541 0.10953 0.11245 0.13356 0.14020 Eigenvalues --- 0.26894 0.26928 0.27509 0.27645 0.28097 Eigenvalues --- 0.28165 0.42714 0.77698 0.78865 Angle between quadratic step and forces= 53.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037059 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00002 0.00000 0.00012 0.00012 2.04305 R2 2.04117 -0.00001 0.00000 -0.00004 -0.00004 2.04113 R3 2.51993 -0.00006 0.00000 -0.00012 -0.00012 2.51982 R4 2.06700 -0.00002 0.00000 -0.00008 -0.00008 2.06692 R5 2.77907 0.00010 0.00000 0.00031 0.00031 2.77938 R6 2.06702 -0.00002 0.00000 -0.00009 -0.00009 2.06692 R7 2.51991 -0.00004 0.00000 -0.00010 -0.00010 2.51982 R8 2.04293 0.00003 0.00000 0.00012 0.00012 2.04305 R9 2.04113 0.00000 0.00000 -0.00001 -0.00001 2.04113 A1 1.97693 0.00002 0.00000 0.00014 0.00014 1.97708 A2 2.15502 -0.00002 0.00000 -0.00019 -0.00019 2.15483 A3 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A4 2.11993 0.00001 0.00000 0.00020 0.00020 2.12013 A5 2.16668 0.00003 0.00000 0.00012 0.00012 2.16680 A6 1.99649 -0.00003 0.00000 -0.00032 -0.00032 1.99617 A7 1.99644 -0.00002 0.00000 -0.00026 -0.00026 1.99617 A8 2.16679 0.00001 0.00000 0.00001 0.00001 2.16680 A9 2.11987 0.00001 0.00000 0.00026 0.00026 2.12013 A10 2.15492 -0.00001 0.00000 -0.00009 -0.00009 2.15483 A11 2.15115 0.00001 0.00000 0.00011 0.00011 2.15126 A12 1.97709 0.00000 0.00000 -0.00002 -0.00002 1.97708 D1 -3.13265 0.00003 0.00000 0.00062 0.00062 -3.13203 D2 -0.00561 0.00003 0.00000 0.00077 0.00077 -0.00484 D3 0.00207 -0.00002 0.00000 -0.00033 -0.00033 0.00174 D4 3.12911 -0.00001 0.00000 -0.00018 -0.00018 3.12893 D5 -2.37767 0.00001 0.00000 0.00057 0.00057 -2.37710 D6 0.77801 -0.00001 0.00000 -0.00003 -0.00003 0.77798 D7 0.75029 0.00001 0.00000 0.00072 0.00072 0.75101 D8 -2.37721 -0.00001 0.00000 0.00011 0.00011 -2.37710 D9 -0.00528 0.00001 0.00000 0.00044 0.00044 -0.00484 D10 3.12810 0.00003 0.00000 0.00083 0.00083 3.12893 D11 -3.13183 -0.00001 0.00000 -0.00020 -0.00020 -3.13203 D12 0.00155 0.00001 0.00000 0.00019 0.00019 0.00174 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-8.625582D-08 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) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4706 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2699 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4734 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2557 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.463 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1417 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3906 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3874 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1477 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4598 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4676 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2519 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4877 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3215 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1186 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2849 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2304 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5767 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 42.9887 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2042 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3026 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2271 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4408 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C4H6|XP715|14-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-5.2341223736,1.7289789549,-0.1506541105|H,-4.832 0591328,2.679443605,-0.4726519289|H,-6.3138853897,1.7061762752,-0.1335 340463|C,-4.4752445309,0.6851514949,0.1850966669|H,-4.9174954457,-0.26 48278003,0.4987396327|C,-3.004952911,0.6898061621,0.1544566671|H,-2.55 93954179,-0.2101764245,-0.2790740523|C,-2.249655639,1.6840093472,0.622 7032437|H,-2.6550573852,2.5831811665,1.0652575646|H,-1.1698342642,1.66 6949689,0.6037683729||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=3.659e-010|RMSF=4.990e-005|ZeroPoint=0.0785319|Thermal=0.0834482| Dipole=0.0000831,-0.0561079,-0.0031523|DipoleDeriv=-0.5025893,-0.01238 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PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:31:52 2017.