Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8200. 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 03-Nov-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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 -2.81734 1.87306 0. H -3.88734 1.87306 0. C -2.14206 3.04804 0. H -2.67523 3.97575 0. C -2.04998 0.53786 0. H -2.74691 -0.27404 0.00196 H -1.4364 0.47912 -0.87463 C -1.16266 0.45575 1.25599 H -0.90638 -0.56568 1.44548 H -1.69524 0.85147 2.09544 C 0.12233 1.27418 1.03111 H 0.95748 0.74728 1.44316 H 0.27416 1.41859 -0.01817 C -0.60206 3.04804 0. H -0.2454 3.02108 1.00845 H -0.2454 3.93486 -0.48087 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,14) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 2.1759 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,14) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,14) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4713 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A13 A(5,8,9) 109.4712 estimate D2E/DX2 ! ! A14 A(5,8,10) 109.4712 estimate D2E/DX2 ! ! A15 A(5,8,11) 109.4712 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.4713 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(8,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(8,11,14) 102.9835 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 147.5418 estimate D2E/DX2 ! ! A24 A(13,11,14) 58.1642 estimate D2E/DX2 ! ! A25 A(3,14,11) 109.4458 estimate D2E/DX2 ! ! A26 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A27 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A28 A(11,14,15) 54.6807 estimate D2E/DX2 ! ! A29 A(11,14,16) 141.0473 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,14) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.1111 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 119.8889 estimate D2E/DX2 ! ! D7 D(2,1,5,8) -120.1111 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 179.8889 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -60.1111 estimate D2E/DX2 ! ! D10 D(3,1,5,8) 59.8889 estimate D2E/DX2 ! ! D11 D(1,3,14,11) -30.1686 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -88.4685 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 151.5315 estimate D2E/DX2 ! ! D14 D(4,3,14,11) 149.8314 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 91.5315 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -28.4685 estimate D2E/DX2 ! ! D17 D(1,5,8,9) 160.1153 estimate D2E/DX2 ! ! D18 D(1,5,8,10) 40.1153 estimate D2E/DX2 ! ! D19 D(1,5,8,11) -79.8847 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 40.1153 estimate D2E/DX2 ! ! D21 D(6,5,8,10) -79.8847 estimate D2E/DX2 ! ! D22 D(6,5,8,11) 160.1153 estimate D2E/DX2 ! ! D23 D(7,5,8,9) -79.8847 estimate D2E/DX2 ! ! D24 D(7,5,8,10) 160.1153 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 40.1153 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -139.801 estimate D2E/DX2 ! ! D27 D(5,8,11,13) -19.801 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 40.6843 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -19.8011 estimate D2E/DX2 ! ! D30 D(9,8,11,13) 100.1989 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 160.6843 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 100.199 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -139.801 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -79.3157 estimate D2E/DX2 ! ! D35 D(8,11,14,3) 8.3098 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 108.8591 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -174.2403 estimate D2E/DX2 ! ! D38 D(12,11,14,3) -170.8376 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -70.2882 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 6.6123 estimate D2E/DX2 ! ! D41 D(13,11,14,3) 113.35 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -146.1006 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -69.2001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817337 1.873065 0.000000 2 1 0 -3.887337 1.873065 0.000000 3 6 0 -2.142063 3.048042 0.000000 4 1 0 -2.675227 3.975747 0.000000 5 6 0 -2.049980 0.537864 0.000000 6 1 0 -2.746906 -0.274042 0.001956 7 1 0 -1.436404 0.479120 -0.874628 8 6 0 -1.162662 0.455747 1.255995 9 1 0 -0.906381 -0.565682 1.445476 10 1 0 -1.695245 0.851468 2.095435 11 6 0 0.122325 1.274182 1.031111 12 1 0 0.957483 0.747276 1.443157 13 1 0 0.274164 1.418591 -0.018170 14 6 0 -0.602063 3.048042 0.000000 15 1 0 -0.245397 3.021081 1.008445 16 1 0 -0.245396 3.934862 -0.480873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 1.540000 2.271265 2.511867 3.494278 0.000000 6 H 2.148263 2.431184 3.376697 4.250394 1.070000 7 H 2.148263 2.952140 2.803978 3.811307 1.070000 8 C 2.514809 3.318158 3.042490 4.031846 1.540000 9 H 3.418866 4.113756 4.083542 5.083581 2.148263 10 H 2.587200 3.199966 3.068458 3.887459 2.148263 11 C 3.172297 4.183210 3.055688 4.023424 2.514809 12 H 4.195161 5.179033 4.121094 5.069745 3.342363 13 H 3.124781 4.186284 2.914377 3.903624 2.485489 14 C 2.507591 3.489068 1.540000 2.271265 2.897837 15 H 2.991618 3.949511 2.148263 2.798647 3.231076 16 H 3.331235 4.212598 2.148263 2.477294 3.876514 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.148263 2.148263 0.000000 9 H 2.357188 2.599118 1.070000 0.000000 10 H 2.599119 3.004483 1.070000 1.747303 0.000000 11 C 3.418866 2.587199 1.540000 2.148263 2.148263 12 H 4.103980 3.342863 2.148263 2.279880 2.733731 13 H 3.462987 2.131237 2.148263 2.733732 2.944066 14 C 3.954314 2.839095 2.934585 3.903974 3.226582 15 H 4.257746 3.380241 2.735616 3.673250 2.826805 16 H 4.919914 3.676371 3.995289 4.939901 4.271621 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.175893 3.131838 1.850193 0.000000 15 H 1.785326 2.608847 1.972779 1.070000 0.000000 16 H 3.082294 3.912738 2.610681 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.956761 -1.130355 -0.090684 2 1 0 1.444241 -2.032456 -0.396426 3 6 0 1.598044 0.057546 -0.209906 4 1 0 2.590176 0.096451 -0.608730 5 6 0 -0.471167 -1.186349 0.483325 6 1 0 -0.810095 -2.201144 0.498096 7 1 0 -0.470662 -0.795948 1.479561 8 6 0 -1.412018 -0.343683 -0.397761 9 1 0 -2.424645 -0.644576 -0.227615 10 1 0 -1.164100 -0.492254 -1.427986 11 6 0 -1.252260 1.145875 -0.040976 12 1 0 -2.212567 1.617796 -0.041734 13 1 0 -0.811927 1.234783 0.930159 14 6 0 0.896438 1.355897 0.230134 15 1 0 0.334579 1.753053 -0.589306 16 1 0 1.630207 2.070716 0.539191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7678811 3.7521005 2.3449326 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3488717462 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.216593528358 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06860 -0.95648 -0.91594 -0.80407 -0.76542 Alpha occ. eigenvalues -- -0.66190 -0.61244 -0.54797 -0.53961 -0.51399 Alpha occ. eigenvalues -- -0.49452 -0.47115 -0.45813 -0.43997 -0.42038 Alpha occ. eigenvalues -- -0.35634 -0.29023 Alpha virt. eigenvalues -- -0.02695 0.05131 0.14595 0.15516 0.16162 Alpha virt. eigenvalues -- 0.16793 0.21154 0.21619 0.22153 0.22301 Alpha virt. eigenvalues -- 0.22939 0.23357 0.23811 0.24148 0.24505 Alpha virt. eigenvalues -- 0.24598 0.25280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191602 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.864921 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114446 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861269 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248368 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873159 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855719 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.229102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867949 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856768 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.336628 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830241 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.834310 0.000000 0.000000 0.000000 14 C 0.000000 4.377522 0.000000 0.000000 15 H 0.000000 0.000000 0.830083 0.000000 16 H 0.000000 0.000000 0.000000 0.827914 Mulliken charges: 1 1 C -0.191602 2 H 0.135079 3 C -0.114446 4 H 0.138731 5 C -0.248368 6 H 0.126841 7 H 0.144281 8 C -0.229102 9 H 0.132051 10 H 0.143232 11 C -0.336628 12 H 0.169759 13 H 0.165690 14 C -0.377522 15 H 0.169917 16 H 0.172086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056523 3 C 0.024285 5 C 0.022755 8 C 0.046181 11 C -0.001179 14 C -0.035519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5953 Y= 0.2163 Z= -0.1274 Tot= 0.6461 N-N= 1.443488717462D+02 E-N=-2.466953128486D+02 KE=-2.093498024600D+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 0.028335140 0.006257541 -0.002153447 2 1 -0.005517693 -0.006930459 0.000517834 3 6 0.037665824 -0.048009096 -0.007467458 4 1 0.005525531 0.009474464 -0.001225190 5 6 -0.021243627 0.031192706 0.016863368 6 1 -0.011307405 -0.014183846 -0.002717724 7 1 0.007614693 -0.002576522 -0.018079080 8 6 0.016765845 0.033717344 -0.014676441 9 1 0.006028591 -0.016967442 0.006541358 10 1 -0.009051938 0.004010406 0.017454383 11 6 -0.039503748 -0.039335159 -0.051547557 12 1 0.010868635 0.032755100 0.017587853 13 1 0.015627687 -0.014448585 -0.025164600 14 6 -0.066957452 0.024344661 0.053856378 15 1 0.003857784 0.020553309 0.027715141 16 1 0.021292133 -0.019854422 -0.017504818 ------------------------------------------------------------------- Cartesian Forces: Max 0.066957452 RMS 0.024304328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045854002 RMS 0.011689653 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.00631 0.00762 0.00821 0.01136 Eigenvalues --- 0.01250 0.01528 0.02953 0.04198 0.04710 Eigenvalues --- 0.04903 0.05241 0.06024 0.06196 0.07202 Eigenvalues --- 0.07655 0.08018 0.08538 0.08744 0.11386 Eigenvalues --- 0.15981 0.15996 0.16000 0.16000 0.16914 Eigenvalues --- 0.18554 0.21563 0.26687 0.27231 0.27829 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.51807 RFO step: Lambda=-6.24057464D-02 EMin= 2.95345315D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.05514681 RMS(Int)= 0.00653264 Iteration 2 RMS(Cart)= 0.00396786 RMS(Int)= 0.00315997 Iteration 3 RMS(Cart)= 0.00007752 RMS(Int)= 0.00315941 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00315941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00552 0.00000 0.00926 0.00926 2.03126 R2 2.56096 -0.01689 0.00000 -0.02122 -0.01994 2.54102 R3 2.91018 -0.02619 0.00000 -0.05713 -0.05559 2.85459 R4 2.02201 0.00546 0.00000 0.00916 0.00916 2.03117 R5 2.91018 -0.04585 0.00000 -0.09529 -0.09537 2.81481 R6 2.02201 0.01812 0.00000 0.03040 0.03040 2.05241 R7 2.02201 0.01929 0.00000 0.03235 0.03235 2.05436 R8 2.91018 0.00438 0.00000 0.01050 0.00774 2.91792 R9 2.02201 0.01880 0.00000 0.03153 0.03153 2.05354 R10 2.02201 0.01968 0.00000 0.03301 0.03301 2.05502 R11 2.91018 -0.01526 0.00000 -0.03202 -0.03194 2.87823 R12 2.02201 -0.00087 0.00000 -0.00147 -0.00147 2.02054 R13 2.02201 0.02494 0.00000 0.04184 0.04184 2.06385 R14 4.11184 -0.02239 0.00000 -0.12840 -0.12830 3.98354 R15 2.02201 0.02689 0.00000 0.04510 0.04510 2.06711 R16 2.02201 -0.00149 0.00000 -0.00250 -0.00250 2.01951 A1 2.09241 0.00681 0.00000 0.01979 0.01948 2.11190 A2 2.09241 -0.00720 0.00000 -0.02616 -0.02644 2.06598 A3 2.09836 0.00039 0.00000 0.00637 0.00689 2.10524 A4 2.09836 0.00289 0.00000 0.00960 0.01005 2.10841 A5 2.09241 0.01345 0.00000 0.04385 0.04281 2.13522 A6 2.09241 -0.01634 0.00000 -0.05345 -0.05308 2.03934 A7 1.91063 0.00271 0.00000 0.01042 0.01122 1.92185 A8 1.91063 -0.00093 0.00000 -0.00937 -0.00783 1.90281 A9 1.91063 -0.00514 0.00000 -0.01193 -0.01597 1.89466 A10 1.91063 -0.00278 0.00000 -0.01139 -0.01191 1.89873 A11 1.91063 0.00498 0.00000 0.02396 0.02530 1.93593 A12 1.91063 0.00117 0.00000 -0.00169 -0.00104 1.90959 A13 1.91063 0.00231 0.00000 0.00710 0.00883 1.91946 A14 1.91063 0.00209 0.00000 0.01172 0.00944 1.92007 A15 1.91063 -0.00293 0.00000 -0.00764 -0.00673 1.90390 A16 1.91063 -0.00210 0.00000 -0.01021 -0.01010 1.90053 A17 1.91063 0.00029 0.00000 -0.00438 -0.00513 1.90551 A18 1.91063 0.00034 0.00000 0.00340 0.00366 1.91429 A19 1.91063 0.02220 0.00000 0.06943 0.06456 1.97519 A20 1.91063 0.00468 0.00000 0.02423 0.02303 1.93366 A21 1.79740 0.00047 0.00000 0.01232 0.00892 1.80632 A22 1.91063 -0.01565 0.00000 -0.04104 -0.03404 1.87659 A23 2.57509 -0.02285 0.00000 -0.08327 -0.08522 2.48987 A24 1.01516 0.01341 0.00000 0.08808 0.09212 1.10728 A25 1.91019 -0.00120 0.00000 0.01260 0.00940 1.91959 A26 1.91063 -0.00019 0.00000 0.00642 0.00537 1.91600 A27 1.91063 0.01956 0.00000 0.06137 0.05774 1.96837 A28 0.95436 0.01652 0.00000 0.10402 0.10746 1.06181 A29 2.46174 -0.01781 0.00000 -0.06887 -0.07299 2.38875 A30 1.91063 -0.01377 0.00000 -0.03071 -0.02348 1.88715 D1 0.00000 -0.00358 0.00000 -0.02182 -0.02316 -0.02316 D2 3.14159 -0.00521 0.00000 -0.04573 -0.04626 3.09534 D3 3.14159 -0.00329 0.00000 -0.00869 -0.01044 3.13116 D4 0.00000 -0.00492 0.00000 -0.03259 -0.03354 -0.03354 D5 -0.00194 -0.00032 0.00000 -0.01370 -0.01472 -0.01666 D6 2.09246 -0.00264 0.00000 -0.02701 -0.02729 2.06517 D7 -2.09633 -0.00493 0.00000 -0.04212 -0.04273 -2.13906 D8 3.13965 -0.00061 0.00000 -0.02683 -0.02711 3.11254 D9 -1.04914 -0.00293 0.00000 -0.04014 -0.03968 -1.08881 D10 1.04526 -0.00522 0.00000 -0.05525 -0.05512 0.99014 D11 -0.52654 0.01007 0.00000 0.09643 0.09858 -0.42796 D12 -1.54407 -0.00748 0.00000 -0.01953 -0.02098 -1.56504 D13 2.64472 -0.00247 0.00000 -0.02343 -0.03209 2.61264 D14 2.61505 0.00844 0.00000 0.07261 0.07634 2.69139 D15 1.59753 -0.00910 0.00000 -0.04335 -0.04322 1.55431 D16 -0.49687 -0.00410 0.00000 -0.04725 -0.05433 -0.55119 D17 2.79454 0.00336 0.00000 0.02140 0.02051 2.81505 D18 0.70014 0.00324 0.00000 0.02237 0.02160 0.72174 D19 -1.39425 0.00334 0.00000 0.01571 0.01548 -1.37877 D20 0.70014 0.00015 0.00000 0.00127 0.00115 0.70129 D21 -1.39425 0.00002 0.00000 0.00225 0.00224 -1.39202 D22 2.79454 0.00012 0.00000 -0.00442 -0.00388 2.79066 D23 -1.39425 -0.00022 0.00000 0.00159 0.00080 -1.39345 D24 2.79454 -0.00034 0.00000 0.00256 0.00188 2.79642 D25 0.70014 -0.00024 0.00000 -0.00410 -0.00424 0.69591 D26 -2.43999 -0.00279 0.00000 -0.02665 -0.03621 -2.47620 D27 -0.34559 -0.00549 0.00000 -0.01956 -0.02140 -0.36699 D28 0.71008 0.00919 0.00000 0.07901 0.08145 0.79152 D29 -0.34559 -0.00158 0.00000 -0.02532 -0.03263 -0.37822 D30 1.74880 -0.00428 0.00000 -0.01822 -0.01782 1.73098 D31 2.80447 0.01040 0.00000 0.08034 0.08503 2.88950 D32 1.74880 -0.00376 0.00000 -0.03841 -0.04587 1.70293 D33 -2.43999 -0.00646 0.00000 -0.03132 -0.03107 -2.47106 D34 -1.38432 0.00822 0.00000 0.06725 0.07178 -1.31254 D35 0.14503 -0.01723 0.00000 -0.13054 -0.13085 0.01418 D36 1.89995 -0.01292 0.00000 -0.10716 -0.10400 1.79595 D37 -3.04107 0.00288 0.00000 0.05407 0.05004 -2.99103 D38 -2.98168 0.00317 0.00000 0.05278 0.04610 -2.93558 D39 -1.22676 0.00748 0.00000 0.07616 0.07295 -1.15381 D40 0.11541 0.02328 0.00000 0.23739 0.22699 0.34240 D41 1.97833 -0.01101 0.00000 -0.10279 -0.10106 1.87727 D42 -2.54994 -0.00671 0.00000 -0.07941 -0.07421 -2.62415 D43 -1.20777 0.00909 0.00000 0.08182 0.07983 -1.12794 Item Value Threshold Converged? Maximum Force 0.045854 0.000450 NO RMS Force 0.011690 0.000300 NO Maximum Displacement 0.215523 0.001800 NO RMS Displacement 0.055710 0.001200 NO Predicted change in Energy=-3.681837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797188 1.855364 -0.015371 2 1 0 -3.872007 1.853498 -0.028221 3 6 0 -2.106716 3.009103 -0.000509 4 1 0 -2.615746 3.955518 -0.022541 5 6 0 -2.077223 0.527508 0.002151 6 1 0 -2.795767 -0.286792 0.016007 7 1 0 -1.468857 0.442428 -0.894776 8 6 0 -1.165294 0.479388 1.247265 9 1 0 -0.896301 -0.549455 1.470904 10 1 0 -1.683577 0.902177 2.104717 11 6 0 0.101085 1.278296 0.968246 12 1 0 0.979621 0.833105 1.384445 13 1 0 0.263741 1.384172 -0.106513 14 6 0 -0.619611 3.046787 0.075671 15 1 0 -0.303034 3.068784 1.122495 16 1 0 -0.201555 3.898547 -0.416065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074898 0.000000 3 C 1.344651 2.110081 0.000000 4 H 2.107989 2.448818 1.074848 0.000000 5 C 1.510582 2.231686 2.481771 3.470139 0.000000 6 H 2.142386 2.396057 3.367193 4.246302 1.086086 7 H 2.129368 2.918419 2.791845 3.797098 1.087119 8 C 2.480048 3.292619 2.973663 3.974883 1.544098 9 H 3.406690 4.108088 4.036520 5.047935 2.170636 10 H 2.577492 3.200572 3.008348 3.836281 2.171662 11 C 3.114562 4.136335 2.967923 3.940856 2.498409 12 H 4.155572 5.155106 4.022255 4.965454 3.368741 13 H 3.098325 4.163029 2.875884 3.861388 2.495154 14 C 2.483872 3.465951 1.489533 2.195448 2.911495 15 H 2.997988 3.941908 2.125552 2.728743 3.295603 16 H 3.327531 4.219582 2.143231 2.446717 3.880327 6 7 8 9 10 6 H 0.000000 7 H 1.766913 0.000000 8 C 2.182080 2.163760 0.000000 9 H 2.407009 2.628325 1.086687 0.000000 10 H 2.648268 3.042110 1.087470 1.768829 0.000000 11 C 3.427538 2.575703 1.523096 2.141989 2.148965 12 H 4.168975 3.367866 2.178208 2.331958 2.759744 13 H 3.488227 2.123708 2.166446 2.751882 2.985617 14 C 3.981453 2.906144 2.874359 3.867323 3.138217 15 H 4.324110 3.510880 2.732038 3.683070 2.750427 16 H 4.943044 3.712139 3.922513 4.881397 4.186761 11 12 13 14 15 11 C 0.000000 12 H 1.069225 0.000000 13 H 1.092142 1.743305 0.000000 14 C 2.107998 3.028336 1.891505 0.000000 15 H 1.841997 2.590769 2.160929 1.093867 0.000000 16 H 2.978863 3.746190 2.575733 1.068676 1.750991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.906256 -1.148726 -0.079304 2 1 0 1.372878 -2.067336 -0.385613 3 6 0 1.556260 0.024348 -0.176641 4 1 0 2.565637 0.065510 -0.543740 5 6 0 -0.507573 -1.203391 0.449805 6 1 0 -0.875462 -2.225029 0.427523 7 1 0 -0.514934 -0.850939 1.478178 8 6 0 -1.392139 -0.279845 -0.415554 9 1 0 -2.439215 -0.539533 -0.284849 10 1 0 -1.130315 -0.390400 -1.465229 11 6 0 -1.177050 1.164493 0.017397 12 1 0 -2.074638 1.745383 0.005442 13 1 0 -0.769953 1.209182 1.029844 14 6 0 0.918468 1.321061 0.184559 15 1 0 0.420480 1.745496 -0.692030 16 1 0 1.620194 2.040022 0.548902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7719974 3.9199476 2.4036308 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9427075194 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.007069 0.002147 0.015347 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.174423649015 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0083 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 0.009785704 0.004800209 -0.002264983 2 1 -0.004667909 -0.003488850 -0.000564872 3 6 0.018372003 -0.026366582 -0.006134538 4 1 0.000860208 0.008252612 -0.001290678 5 6 -0.010986696 0.013236171 0.012845246 6 1 -0.004543438 -0.008270079 -0.000657155 7 1 0.003719952 -0.004150021 -0.010861215 8 6 0.012153803 0.019398948 -0.009286677 9 1 0.002401905 -0.009079429 0.004569659 10 1 -0.005015354 0.000785811 0.009350847 11 6 -0.033058781 -0.012352457 -0.065418612 12 1 0.006167906 0.030155793 0.016350540 13 1 0.011595766 -0.016713782 -0.013931771 14 6 -0.025906399 0.002220890 0.066785603 15 1 -0.000348956 0.019775897 0.016306019 16 1 0.019470288 -0.018205132 -0.015797412 ------------------------------------------------------------------- Cartesian Forces: Max 0.066785603 RMS 0.018781829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034860188 RMS 0.009105791 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.22D-02 DEPred=-3.68D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 5.0454D-01 1.5296D+00 Trust test= 1.15D+00 RLast= 5.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10349886 RMS(Int)= 0.03097873 Iteration 2 RMS(Cart)= 0.01782839 RMS(Int)= 0.01743926 Iteration 3 RMS(Cart)= 0.00143672 RMS(Int)= 0.01739993 Iteration 4 RMS(Cart)= 0.00006191 RMS(Int)= 0.01739982 Iteration 5 RMS(Cart)= 0.00000474 RMS(Int)= 0.01739982 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.01739982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 0.00468 0.01851 0.00000 0.01851 2.04977 R2 2.54102 -0.00239 -0.03987 0.00000 -0.03579 2.50523 R3 2.85459 -0.00628 -0.11119 0.00000 -0.10747 2.74711 R4 2.03117 0.00689 0.01832 0.00000 0.01832 2.04949 R5 2.81481 -0.01575 -0.19074 0.00000 -0.18817 2.62663 R6 2.05241 0.00920 0.06080 0.00000 0.06080 2.11320 R7 2.05436 0.01137 0.06470 0.00000 0.06470 2.11906 R8 2.91792 -0.00073 0.01549 0.00000 0.00092 2.91885 R9 2.05354 0.01013 0.06307 0.00000 0.06307 2.11661 R10 2.05502 0.01007 0.06603 0.00000 0.06603 2.12105 R11 2.87823 -0.00751 -0.06389 0.00000 -0.06093 2.81730 R12 2.02054 -0.00112 -0.00293 0.00000 -0.00293 2.01761 R13 2.06385 0.01382 0.08368 0.00000 0.08368 2.14753 R14 3.98354 -0.03486 -0.25661 0.00000 -0.25472 3.72882 R15 2.06711 0.01590 0.09021 0.00000 0.09021 2.15732 R16 2.01951 0.00038 -0.00500 0.00000 -0.00500 2.01450 A1 2.11190 0.00442 0.03896 0.00000 0.03889 2.15079 A2 2.06598 -0.00251 -0.05287 0.00000 -0.05260 2.01338 A3 2.10524 -0.00191 0.01377 0.00000 0.01325 2.11849 A4 2.10841 0.00159 0.02011 0.00000 0.02031 2.12872 A5 2.13522 0.00634 0.08562 0.00000 0.08521 2.22043 A6 2.03934 -0.00796 -0.10616 0.00000 -0.10685 1.93248 A7 1.92185 0.00321 0.02243 0.00000 0.02749 1.94934 A8 1.90281 0.00058 -0.01565 0.00000 -0.00761 1.89520 A9 1.89466 -0.00449 -0.03195 0.00000 -0.05345 1.84121 A10 1.89873 -0.00244 -0.02382 0.00000 -0.02671 1.87202 A11 1.93593 0.00374 0.05060 0.00000 0.05809 1.99402 A12 1.90959 -0.00063 -0.00208 0.00000 0.00079 1.91039 A13 1.91946 0.00196 0.01766 0.00000 0.02381 1.94328 A14 1.92007 0.00032 0.01888 0.00000 0.00740 1.92747 A15 1.90390 -0.00220 -0.01346 0.00000 -0.00427 1.89964 A16 1.90053 -0.00190 -0.02020 0.00000 -0.01891 1.88162 A17 1.90551 0.00112 -0.01025 0.00000 -0.01563 1.88988 A18 1.91429 0.00073 0.00732 0.00000 0.00735 1.92164 A19 1.97519 0.01819 0.12912 0.00000 0.07611 2.05130 A20 1.93366 0.00365 0.04606 0.00000 0.04034 1.97400 A21 1.80632 0.00472 0.01785 0.00000 -0.00456 1.80176 A22 1.87659 -0.01232 -0.06809 0.00000 -0.02500 1.85159 A23 2.48987 -0.02540 -0.17044 0.00000 -0.16230 2.32757 A24 1.10728 0.01370 0.18425 0.00000 0.20250 1.30978 A25 1.91959 0.00093 0.01879 0.00000 -0.00336 1.91623 A26 1.91600 0.00017 0.01074 0.00000 0.00563 1.92163 A27 1.96837 0.01842 0.11548 0.00000 0.07162 2.03999 A28 1.06181 0.01672 0.21491 0.00000 0.23188 1.29369 A29 2.38875 -0.02122 -0.14598 0.00000 -0.15298 2.23577 A30 1.88715 -0.01159 -0.04696 0.00000 -0.00235 1.88480 D1 -0.02316 -0.00399 -0.04631 0.00000 -0.05233 -0.07549 D2 3.09534 -0.00550 -0.09251 0.00000 -0.09473 3.00060 D3 3.13116 -0.00363 -0.02087 0.00000 -0.02849 3.10267 D4 -0.03354 -0.00513 -0.06708 0.00000 -0.07089 -0.10443 D5 -0.01666 -0.00207 -0.02945 0.00000 -0.03458 -0.05125 D6 2.06517 -0.00277 -0.05457 0.00000 -0.05564 2.00953 D7 -2.13906 -0.00581 -0.08546 0.00000 -0.08816 -2.22722 D8 3.11254 -0.00237 -0.05422 0.00000 -0.05604 3.05650 D9 -1.08881 -0.00307 -0.07935 0.00000 -0.07709 -1.16591 D10 0.99014 -0.00611 -0.11024 0.00000 -0.10962 0.88052 D11 -0.42796 0.01102 0.19716 0.00000 0.20553 -0.22243 D12 -1.56504 -0.00742 -0.04195 0.00000 -0.04933 -1.61437 D13 2.61264 -0.00507 -0.06417 0.00000 -0.10212 2.51051 D14 2.69139 0.00969 0.15268 0.00000 0.16836 2.85975 D15 1.55431 -0.00876 -0.08643 0.00000 -0.08649 1.46782 D16 -0.55119 -0.00640 -0.10865 0.00000 -0.13929 -0.69048 D17 2.81505 0.00208 0.04102 0.00000 0.03592 2.85097 D18 0.72174 0.00299 0.04319 0.00000 0.03944 0.76118 D19 -1.37877 0.00328 0.03096 0.00000 0.02851 -1.35026 D20 0.70129 -0.00132 0.00230 0.00000 0.00193 0.70322 D21 -1.39202 -0.00040 0.00447 0.00000 0.00545 -1.38657 D22 2.79066 -0.00012 -0.00776 0.00000 -0.00548 2.78517 D23 -1.39345 -0.00022 0.00159 0.00000 -0.00262 -1.39608 D24 2.79642 0.00069 0.00376 0.00000 0.00090 2.79732 D25 0.69591 0.00098 -0.00847 0.00000 -0.01003 0.68588 D26 -2.47620 -0.00619 -0.07242 0.00000 -0.11034 -2.58654 D27 -0.36699 -0.00677 -0.04280 0.00000 -0.05181 -0.41880 D28 0.79152 0.00975 0.16289 0.00000 0.17144 0.96296 D29 -0.37822 -0.00446 -0.06526 0.00000 -0.09335 -0.47157 D30 1.73098 -0.00504 -0.03564 0.00000 -0.03482 1.69616 D31 2.88950 0.01148 0.17005 0.00000 0.18843 3.07793 D32 1.70293 -0.00566 -0.09175 0.00000 -0.12129 1.58164 D33 -2.47106 -0.00624 -0.06214 0.00000 -0.06276 -2.53382 D34 -1.31254 0.01027 0.14356 0.00000 0.16049 -1.15205 D35 0.01418 -0.01431 -0.26170 0.00000 -0.25547 -0.24129 D36 1.79595 -0.01035 -0.20799 0.00000 -0.18537 1.61058 D37 -2.99103 0.00331 0.10008 0.00000 0.07534 -2.91569 D38 -2.93558 0.00212 0.09220 0.00000 0.05772 -2.87786 D39 -1.15381 0.00608 0.14591 0.00000 0.12782 -1.02599 D40 0.34240 0.01974 0.45399 0.00000 0.38853 0.73093 D41 1.87727 -0.01097 -0.20213 0.00000 -0.18550 1.69177 D42 -2.62415 -0.00700 -0.14842 0.00000 -0.11539 -2.73954 D43 -1.12794 0.00666 0.15965 0.00000 0.14532 -0.98263 Item Value Threshold Converged? Maximum Force 0.034860 0.000450 NO RMS Force 0.009106 0.000300 NO Maximum Displacement 0.403770 0.001800 NO RMS Displacement 0.109833 0.001200 NO Predicted change in Energy=-6.295789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748240 1.819361 -0.032915 2 1 0 -3.832300 1.817789 -0.069930 3 6 0 -2.024687 2.928991 0.019108 4 1 0 -2.477063 3.912816 -0.041532 5 6 0 -2.124558 0.506688 0.001425 6 1 0 -2.885771 -0.311727 0.036808 7 1 0 -1.530818 0.368337 -0.939730 8 6 0 -1.167838 0.536032 1.213684 9 1 0 -0.861969 -0.497974 1.516688 10 1 0 -1.667249 1.018557 2.095481 11 6 0 0.059131 1.296196 0.840404 12 1 0 0.979407 1.001698 1.294595 13 1 0 0.251178 1.310756 -0.279582 14 6 0 -0.653627 3.029863 0.224035 15 1 0 -0.431748 3.161016 1.336161 16 1 0 -0.142276 3.800028 -0.306799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084693 0.000000 3 C 1.325713 2.123715 0.000000 4 H 2.110963 2.495318 1.084543 0.000000 5 C 1.453709 2.154173 2.424426 3.424589 0.000000 6 H 2.136659 2.332841 3.353213 4.244990 1.118258 7 H 2.099976 2.855570 2.778529 3.776966 1.121357 8 C 2.387177 3.223341 2.808461 3.833054 1.544586 9 H 3.365907 4.086929 3.916472 4.948904 2.213482 10 H 2.517915 3.164684 2.844089 3.687730 2.203682 11 C 2.986256 4.030386 2.771794 3.749239 2.468949 12 H 4.040571 5.067590 3.790239 4.712434 3.398812 13 H 3.052217 4.120173 2.808462 3.777655 2.523809 14 C 2.432847 3.414601 1.389955 2.043294 2.929096 15 H 3.006749 3.917282 2.079883 2.578091 3.419441 16 H 3.284677 4.195433 2.099616 2.352513 3.856233 6 7 8 9 10 6 H 0.000000 7 H 1.803334 0.000000 8 C 2.248339 2.190221 0.000000 9 H 2.514063 2.689209 1.120061 0.000000 10 H 2.737259 3.107074 1.122411 1.812000 0.000000 11 C 3.450165 2.560808 1.490852 2.127165 2.152368 12 H 4.271618 3.419735 2.198648 2.385164 2.765229 13 H 3.545843 2.121193 2.200829 2.781580 3.067029 14 C 4.022903 3.034391 2.731851 3.762977 2.928325 15 H 4.446402 3.766522 2.728986 3.688616 2.587113 16 H 4.954933 3.755683 3.743971 4.723970 3.979079 11 12 13 14 15 11 C 0.000000 12 H 1.067674 0.000000 13 H 1.136426 1.761780 0.000000 14 C 1.973204 2.815378 2.006895 0.000000 15 H 1.991052 2.579873 2.549602 1.141602 0.000000 16 H 2.761488 3.413692 2.520322 1.066029 1.786462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.648287 -1.262939 -0.059288 2 1 0 0.957453 -2.256600 -0.365253 3 6 0 1.444867 -0.204723 -0.115461 4 1 0 2.485570 -0.284428 -0.410108 5 6 0 -0.731725 -1.148955 0.383254 6 1 0 -1.278736 -2.119324 0.284950 7 1 0 -0.736913 -0.872732 1.470045 8 6 0 -1.336260 0.006710 -0.444227 9 1 0 -2.455664 -0.009005 -0.409241 10 1 0 -1.025207 -0.076665 -1.519449 11 6 0 -0.868697 1.302672 0.125429 12 1 0 -1.529016 2.138842 0.056685 13 1 0 -0.569317 1.226885 1.219089 14 6 0 1.096171 1.122728 0.104221 15 1 0 0.817768 1.623799 -0.883036 16 1 0 1.818202 1.736270 0.592746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7884069 4.3188351 2.5541151 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4596754584 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995683 -0.013765 0.007904 0.091456 Ang= -10.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.118398962864 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0056 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 -0.032203045 0.010733690 -0.007187873 2 1 -0.003357066 0.003797153 -0.002852110 3 6 -0.051171168 0.011814986 -0.014221021 4 1 -0.011354668 0.007543234 -0.002445992 5 6 0.008845114 -0.029880533 0.003574925 6 1 0.008376863 0.002641282 0.002609403 7 1 -0.003241752 -0.005572456 0.002561014 8 6 0.002802797 -0.013269640 0.009229025 9 1 -0.005239712 0.004590287 -0.000103458 10 1 0.002151872 -0.006553612 -0.004229951 11 6 -0.018730859 0.038010822 -0.087010715 12 1 0.001149270 0.023862606 0.013168427 13 1 0.005583288 -0.018709715 0.010366891 14 6 0.082207804 -0.034457256 0.096017906 15 1 -0.004202789 0.017421866 -0.007756940 16 1 0.018384051 -0.011972715 -0.011719531 ------------------------------------------------------------------- Cartesian Forces: Max 0.096017906 RMS 0.026868972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078800619 RMS 0.013657719 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00637 0.00911 0.01031 0.01466 Eigenvalues --- 0.01491 0.01905 0.02674 0.03694 0.04632 Eigenvalues --- 0.04929 0.05374 0.06056 0.06644 0.06686 Eigenvalues --- 0.07583 0.07714 0.08056 0.08419 0.10151 Eigenvalues --- 0.11446 0.13911 0.15972 0.16137 0.17113 Eigenvalues --- 0.18303 0.21693 0.27100 0.27436 0.27995 Eigenvalues --- 0.34102 0.36940 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.48517 0.62275 RFO step: Lambda=-7.05430604D-02 EMin= 2.93317354D-03 Quartic linear search produced a step of 0.47969. Iteration 1 RMS(Cart)= 0.09604621 RMS(Int)= 0.03256851 Iteration 2 RMS(Cart)= 0.03260471 RMS(Int)= 0.01411209 Iteration 3 RMS(Cart)= 0.00873380 RMS(Int)= 0.01271976 Iteration 4 RMS(Cart)= 0.00004096 RMS(Int)= 0.01271971 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.01271971 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01271971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04977 0.00345 0.00888 0.00995 0.01883 2.06860 R2 2.50523 0.02522 -0.01717 0.02486 0.00822 2.51345 R3 2.74711 0.04160 -0.05155 0.07367 0.02149 2.76860 R4 2.04949 0.01172 0.00879 0.02588 0.03467 2.08416 R5 2.62663 0.07880 -0.09027 0.16069 0.07228 2.69892 R6 2.11320 -0.00755 0.02916 -0.00390 0.02526 2.13846 R7 2.11906 -0.00318 0.03104 0.00526 0.03630 2.15536 R8 2.91885 -0.00117 0.00044 0.00783 0.00321 2.92206 R9 2.11661 -0.00570 0.03025 0.00008 0.03033 2.14694 R10 2.12105 -0.00710 0.03167 -0.00214 0.02954 2.15059 R11 2.81730 0.01658 -0.02923 0.02228 -0.00522 2.81208 R12 2.01761 0.00001 -0.00141 -0.00058 -0.00198 2.01563 R13 2.14753 -0.00951 0.04014 -0.00354 0.03661 2.18414 R14 3.72882 -0.05014 -0.12219 -0.32900 -0.44956 3.27926 R15 2.15732 -0.00637 0.04327 0.00368 0.04695 2.20426 R16 2.01450 0.00600 -0.00240 0.01067 0.00827 2.02277 A1 2.15079 0.00046 0.01866 0.00692 0.02814 2.17893 A2 2.01338 0.00865 -0.02523 0.02488 0.00208 2.01546 A3 2.11849 -0.00913 0.00635 -0.03214 -0.03102 2.08747 A4 2.12872 -0.00170 0.00974 -0.01230 -0.00219 2.12653 A5 2.22043 -0.01127 0.04087 -0.01436 0.02597 2.24640 A6 1.93248 0.01291 -0.05126 0.02657 -0.02463 1.90785 A7 1.94934 0.00189 0.01319 0.02315 0.04074 1.99008 A8 1.89520 0.00137 -0.00365 0.00225 0.00036 1.89556 A9 1.84121 0.00258 -0.02564 0.00317 -0.03324 1.80796 A10 1.87202 -0.00087 -0.01281 -0.00887 -0.02310 1.84892 A11 1.99402 -0.00055 0.02787 -0.00007 0.02915 2.02317 A12 1.91039 -0.00443 0.00038 -0.02001 -0.01568 1.89471 A13 1.94328 -0.00062 0.01142 0.00416 0.01512 1.95840 A14 1.92747 -0.00219 0.00355 -0.00602 -0.00887 1.91860 A15 1.89964 0.00187 -0.00205 -0.00960 0.00000 1.89963 A16 1.88162 -0.00136 -0.00907 -0.01441 -0.02153 1.86009 A17 1.88988 0.00222 -0.00750 0.02877 0.01768 1.90756 A18 1.92164 0.00014 0.00353 -0.00215 -0.00236 1.91929 A19 2.05130 0.00577 0.03651 0.05750 0.05247 2.10377 A20 1.97400 0.00090 0.01935 0.01503 0.02336 1.99737 A21 1.80176 0.01588 -0.00219 0.05548 0.03663 1.83839 A22 1.85159 -0.00504 -0.01199 -0.04630 -0.02332 1.82827 A23 2.32757 -0.02760 -0.07785 -0.15813 -0.22846 2.09911 A24 1.30978 0.01250 0.09714 0.09769 0.20386 1.51364 A25 1.91623 0.00377 -0.00161 0.02862 0.00940 1.92562 A26 1.92163 0.00008 0.00270 0.02235 0.01753 1.93916 A27 2.03999 0.01297 0.03436 0.06401 0.05694 2.09694 A28 1.29369 0.01751 0.11123 0.11347 0.23393 1.52762 A29 2.23577 -0.02329 -0.07338 -0.13954 -0.21285 2.02291 A30 1.88480 -0.00777 -0.00113 -0.05406 -0.01993 1.86487 D1 -0.07549 -0.00376 -0.02510 -0.02590 -0.05210 -0.12759 D2 3.00060 -0.00456 -0.04544 -0.02683 -0.06932 2.93128 D3 3.10267 -0.00302 -0.01366 -0.01444 -0.03081 3.07186 D4 -0.10443 -0.00382 -0.03400 -0.01537 -0.04803 -0.15246 D5 -0.05125 -0.00422 -0.01659 -0.03756 -0.05527 -0.10652 D6 2.00953 -0.00331 -0.02669 -0.03330 -0.05909 1.95044 D7 -2.22722 -0.00645 -0.04229 -0.05379 -0.09368 -2.32090 D8 3.05650 -0.00505 -0.02688 -0.04841 -0.07402 2.98248 D9 -1.16591 -0.00413 -0.03698 -0.04416 -0.07784 -1.24375 D10 0.88052 -0.00727 -0.05258 -0.06465 -0.11242 0.76810 D11 -0.22243 0.01268 0.09859 0.08071 0.18450 -0.03793 D12 -1.61437 -0.00787 -0.02366 -0.06029 -0.08816 -1.70254 D13 2.51051 -0.00742 -0.04899 -0.05535 -0.12363 2.38689 D14 2.85975 0.01160 0.08076 0.07881 0.16946 3.02922 D15 1.46782 -0.00895 -0.04149 -0.06219 -0.10320 1.36461 D16 -0.69048 -0.00850 -0.06682 -0.05725 -0.13867 -0.82915 D17 2.85097 -0.00081 0.01723 0.00763 0.02254 2.87351 D18 0.76118 0.00276 0.01892 0.02702 0.04569 0.80687 D19 -1.35026 0.00275 0.01368 0.03956 0.05405 -1.29621 D20 0.70322 -0.00470 0.00092 -0.02381 -0.02310 0.68013 D21 -1.38657 -0.00114 0.00261 -0.00443 0.00006 -1.38651 D22 2.78517 -0.00114 -0.00263 0.00811 0.00842 2.79359 D23 -1.39608 0.00001 -0.00126 0.00220 -0.00115 -1.39723 D24 2.79732 0.00357 0.00043 0.02159 0.02200 2.81932 D25 0.68588 0.00356 -0.00481 0.03413 0.03036 0.71624 D26 -2.58654 -0.00808 -0.05293 -0.07165 -0.14055 -2.72708 D27 -0.41880 -0.00942 -0.02485 -0.07374 -0.10289 -0.52169 D28 0.96296 0.01064 0.08224 0.05755 0.14571 1.10868 D29 -0.47157 -0.00639 -0.04478 -0.05508 -0.11119 -0.58276 D30 1.69616 -0.00773 -0.01670 -0.05717 -0.07353 1.62263 D31 3.07793 0.01233 0.09039 0.07412 0.17507 -3.03018 D32 1.58164 -0.00666 -0.05818 -0.05680 -0.12819 1.45345 D33 -2.53382 -0.00799 -0.03011 -0.05890 -0.09053 -2.62435 D34 -1.15205 0.01207 0.07699 0.07240 0.15807 -0.99398 D35 -0.24129 -0.00848 -0.12255 -0.08845 -0.20334 -0.44463 D36 1.61058 -0.00400 -0.08892 -0.03662 -0.10717 1.50342 D37 -2.91569 0.00240 0.03614 -0.00151 0.01303 -2.90266 D38 -2.87786 -0.00060 0.02769 -0.02228 -0.01646 -2.89432 D39 -1.02599 0.00388 0.06131 0.02955 0.07971 -0.94628 D40 0.73093 0.01028 0.18638 0.06466 0.19991 0.93084 D41 1.69177 -0.00878 -0.08898 -0.06896 -0.13872 1.55305 D42 -2.73954 -0.00430 -0.05535 -0.01713 -0.04255 -2.78209 D43 -0.98263 0.00210 0.06971 0.01799 0.07765 -0.90498 Item Value Threshold Converged? Maximum Force 0.078801 0.000450 NO RMS Force 0.013658 0.000300 NO Maximum Displacement 0.496611 0.001800 NO RMS Displacement 0.112401 0.001200 NO Predicted change in Energy=-5.971107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778455 1.801101 -0.055975 2 1 0 -3.870416 1.819656 -0.130489 3 6 0 -2.005039 2.878734 0.042016 4 1 0 -2.411842 3.898425 -0.063366 5 6 0 -2.173453 0.468139 0.004376 6 1 0 -2.924094 -0.375682 0.075654 7 1 0 -1.591244 0.288727 -0.959851 8 6 0 -1.167432 0.578376 1.173464 9 1 0 -0.814672 -0.439673 1.533865 10 1 0 -1.662210 1.084687 2.064520 11 6 0 0.006484 1.374708 0.723813 12 1 0 0.952311 1.264493 1.204384 13 1 0 0.238283 1.289092 -0.405261 14 6 0 -0.618133 2.955511 0.374231 15 1 0 -0.470042 3.208434 1.503255 16 1 0 0.031525 3.603698 -0.176732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094658 0.000000 3 C 1.330063 2.151984 0.000000 4 H 2.129138 2.540320 1.102888 0.000000 5 C 1.465079 2.173584 2.416764 3.439226 0.000000 6 H 2.185617 2.399485 3.381866 4.306938 1.131625 7 H 2.124555 2.868137 2.807686 3.808803 1.140566 8 C 2.366849 3.247644 2.696926 3.755133 1.546285 9 H 3.377144 4.148761 3.828108 4.890930 2.238246 10 H 2.501150 3.199128 2.725190 3.606517 2.210360 11 C 2.923314 3.994767 2.602531 3.582889 2.468113 12 H 3.974301 5.034758 3.564098 4.456715 3.441598 13 H 3.079750 4.151915 2.785590 3.734791 2.580356 14 C 2.486912 3.481703 1.428206 2.073155 2.956828 15 H 3.120987 4.019996 2.144794 2.588624 3.557733 16 H 3.340648 4.290698 2.172791 2.463688 3.837507 6 7 8 9 10 6 H 0.000000 7 H 1.813891 0.000000 8 C 2.280630 2.194207 0.000000 9 H 2.565177 2.711503 1.136113 0.000000 10 H 2.771392 3.128163 1.138041 1.823072 0.000000 11 C 3.474516 2.562579 1.488089 2.149991 2.160127 12 H 4.357834 3.479325 2.228233 2.476887 2.758239 13 H 3.606020 2.157653 2.230140 2.803132 3.123055 14 C 4.062444 3.136631 2.567347 3.593140 2.728947 15 H 4.572341 3.981039 2.740861 3.664477 2.499317 16 H 4.963351 3.773021 3.523223 4.471135 3.773244 11 12 13 14 15 11 C 0.000000 12 H 1.066623 0.000000 13 H 1.155797 1.761079 0.000000 14 C 1.735307 2.452547 2.029287 0.000000 15 H 2.048697 2.427204 2.797862 1.166446 0.000000 16 H 2.404164 2.868311 2.335032 1.070403 1.797265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.902237 -1.130908 -0.040324 2 1 0 -1.663174 -1.865701 -0.321978 3 6 0 0.410049 -1.345095 -0.073476 4 1 0 0.831708 -2.342429 -0.282979 5 6 0 -1.410418 0.192655 0.328985 6 1 0 -2.523765 0.319255 0.170849 7 1 0 -1.232317 0.352730 1.444129 8 6 0 -0.501078 1.163811 -0.459022 9 1 0 -0.932009 2.214036 -0.504615 10 1 0 -0.395432 0.809227 -1.535240 11 6 0 0.834954 1.208466 0.194762 12 1 0 1.472565 2.054017 0.067560 13 1 0 0.815568 1.023426 1.335486 14 6 0 1.472814 -0.398430 0.045385 15 1 0 1.876545 -0.086296 -1.003504 16 1 0 2.325808 -0.621260 0.652436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7546679 4.5952667 2.6444673 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0710613534 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.842033 -0.000361 0.013254 0.539263 Ang= -65.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.512300402543E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0024 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 -0.023934029 0.007423166 -0.007337034 2 1 0.004017505 0.005120641 -0.004232443 3 6 -0.033764423 0.032401654 -0.011910711 4 1 -0.007398463 -0.002374413 -0.001177725 5 6 0.010749070 -0.028019043 -0.001644691 6 1 0.012468276 0.011462558 0.003789986 7 1 -0.008642252 -0.002884390 0.009871295 8 6 -0.000522488 -0.031435119 0.019979868 9 1 -0.007980224 0.011435986 -0.004763161 10 1 0.005555623 -0.009869808 -0.008990619 11 6 -0.011359848 0.058874265 -0.081194594 12 1 0.000131968 0.009296695 0.012223690 13 1 0.002389295 -0.020590181 0.018369769 14 6 0.063050574 -0.052680313 0.087169023 15 1 -0.009669403 0.014851351 -0.020925909 16 1 0.004908818 -0.003013047 -0.009226743 ------------------------------------------------------------------- Cartesian Forces: Max 0.087169023 RMS 0.026118523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047696154 RMS 0.010521453 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.72D-02 DEPred=-5.97D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-01 DXNew= 8.4853D-01 2.8113D+00 Trust test= 1.12D+00 RLast= 9.37D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00623 0.00964 0.01046 0.01523 Eigenvalues --- 0.01915 0.02385 0.02739 0.03713 0.04433 Eigenvalues --- 0.05059 0.05546 0.06109 0.06807 0.07046 Eigenvalues --- 0.07556 0.07677 0.08192 0.08474 0.09915 Eigenvalues --- 0.11407 0.12549 0.15961 0.16039 0.17403 Eigenvalues --- 0.18199 0.22095 0.27016 0.27512 0.27767 Eigenvalues --- 0.31120 0.36554 0.37109 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37252 Eigenvalues --- 0.38900 0.51748 RFO step: Lambda=-3.27669732D-02 EMin= 2.98332660D-03 Quartic linear search produced a step of 0.67281. Iteration 1 RMS(Cart)= 0.07272970 RMS(Int)= 0.02934854 Iteration 2 RMS(Cart)= 0.02962043 RMS(Int)= 0.00995524 Iteration 3 RMS(Cart)= 0.00742295 RMS(Int)= 0.00851588 Iteration 4 RMS(Cart)= 0.00002439 RMS(Int)= 0.00851586 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00851586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06860 -0.00363 0.01267 -0.01716 -0.00449 2.06412 R2 2.51345 0.01555 0.00553 0.01968 0.02356 2.53701 R3 2.76860 0.03253 0.01446 0.08798 0.09969 2.86829 R4 2.08416 0.00065 0.02333 -0.01052 0.01281 2.09697 R5 2.69892 0.04770 0.04863 0.08841 0.13716 2.83608 R6 2.13846 -0.01658 0.01700 -0.05388 -0.03688 2.10158 R7 2.15536 -0.01230 0.02442 -0.04252 -0.01809 2.13727 R8 2.92206 -0.00542 0.00216 -0.02158 -0.01660 2.90546 R9 2.14694 -0.01424 0.02041 -0.04723 -0.02682 2.12012 R10 2.15059 -0.01385 0.01987 -0.04454 -0.02467 2.12592 R11 2.81208 0.01888 -0.00351 0.06277 0.05813 2.87021 R12 2.01563 0.00466 -0.00134 0.01661 0.01527 2.03090 R13 2.18414 -0.01594 0.02463 -0.04818 -0.02355 2.16059 R14 3.27926 -0.03637 -0.30247 -0.15348 -0.45355 2.82571 R15 2.20426 -0.01826 0.03159 -0.06041 -0.02883 2.17544 R16 2.02277 0.00590 0.00556 0.01485 0.02041 2.04318 A1 2.17893 -0.00327 0.01893 -0.02920 -0.00755 2.17138 A2 2.01546 0.00764 0.00140 0.03536 0.03899 2.05445 A3 2.08747 -0.00435 -0.02087 -0.00493 -0.03091 2.05656 A4 2.12653 -0.00078 -0.00147 -0.00589 -0.00716 2.11938 A5 2.24640 -0.01448 0.01747 -0.06970 -0.05308 2.19331 A6 1.90785 0.01529 -0.01657 0.07636 0.06051 1.96837 A7 1.99008 0.00114 0.02741 -0.00469 0.02528 2.01536 A8 1.89556 -0.00151 0.00024 -0.00752 -0.00948 1.88608 A9 1.80796 0.00538 -0.02237 0.03904 0.01577 1.82373 A10 1.84892 0.00029 -0.01554 0.00405 -0.01168 1.83725 A11 2.02317 -0.00411 0.01961 -0.03060 -0.01487 2.00830 A12 1.89471 -0.00131 -0.01055 0.00003 -0.00663 1.88808 A13 1.95840 0.00053 0.01017 0.00960 0.01592 1.97432 A14 1.91860 -0.00132 -0.00597 -0.01385 -0.02119 1.89741 A15 1.89963 -0.00252 0.00000 -0.03675 -0.02921 1.87042 A16 1.86009 -0.00170 -0.01448 -0.00185 -0.01487 1.84522 A17 1.90756 0.00515 0.01190 0.04573 0.05701 1.96457 A18 1.91929 -0.00005 -0.00158 -0.00159 -0.00850 1.91079 A19 2.10377 -0.00319 0.03530 -0.04705 -0.03006 2.07371 A20 1.99737 -0.00426 0.01572 -0.06722 -0.07690 1.92047 A21 1.83839 0.01006 0.02464 0.05596 0.07038 1.90877 A22 1.82827 0.00031 -0.01569 -0.01275 -0.00494 1.82333 A23 2.09911 -0.01259 -0.15371 0.01159 -0.13774 1.96137 A24 1.51364 0.01345 0.13716 0.08497 0.23139 1.74503 A25 1.92562 0.00786 0.00632 0.05593 0.05072 1.97634 A26 1.93916 -0.00444 0.01180 -0.06267 -0.07430 1.86486 A27 2.09694 -0.00322 0.03831 -0.06311 -0.04575 2.05119 A28 1.52762 0.01783 0.15739 0.10531 0.26878 1.79640 A29 2.02291 -0.01075 -0.14321 0.02685 -0.11565 1.90726 A30 1.86487 -0.00196 -0.01341 -0.02823 -0.02059 1.84428 D1 -0.12759 -0.00103 -0.03506 0.01781 -0.01379 -0.14138 D2 2.93128 0.00020 -0.04664 0.03451 -0.00635 2.92493 D3 3.07186 -0.00167 -0.02073 -0.01016 -0.02767 3.04419 D4 -0.15246 -0.00045 -0.03232 0.00654 -0.02023 -0.17269 D5 -0.10652 -0.00330 -0.03719 -0.02258 -0.05741 -0.16393 D6 1.95044 -0.00326 -0.03976 -0.02550 -0.06315 1.88729 D7 -2.32090 -0.00278 -0.06303 -0.00968 -0.06717 -2.38807 D8 2.98248 -0.00302 -0.04980 0.00088 -0.04580 2.93669 D9 -1.24375 -0.00298 -0.05237 -0.00204 -0.05154 -1.29528 D10 0.76810 -0.00250 -0.07564 0.01378 -0.05556 0.71254 D11 -0.03793 0.00924 0.12414 -0.00376 0.12260 0.08467 D12 -1.70254 -0.01272 -0.05932 -0.12260 -0.17813 -1.88066 D13 2.38689 -0.00258 -0.08318 0.03715 -0.05130 2.33559 D14 3.02922 0.00991 0.11402 0.00899 0.12738 -3.12658 D15 1.36461 -0.01205 -0.06944 -0.10984 -0.17334 1.19127 D16 -0.82915 -0.00191 -0.09330 0.04991 -0.04651 -0.87567 D17 2.87351 0.00011 0.01516 0.01056 0.02616 2.89967 D18 0.80687 0.00277 0.03074 0.01594 0.04881 0.85567 D19 -1.29621 0.00520 0.03636 0.04919 0.08821 -1.20800 D20 0.68013 -0.00284 -0.01554 0.00624 -0.00893 0.67120 D21 -1.38651 -0.00018 0.00004 0.01162 0.01372 -1.37280 D22 2.79359 0.00225 0.00566 0.04487 0.05312 2.84671 D23 -1.39723 0.00044 -0.00078 0.02098 0.02013 -1.37710 D24 2.81932 0.00310 0.01480 0.02636 0.04278 2.86209 D25 0.71624 0.00554 0.02043 0.05961 0.08218 0.79842 D26 -2.72708 -0.00546 -0.09456 -0.00446 -0.10194 -2.82902 D27 -0.52169 -0.01273 -0.06922 -0.14271 -0.20816 -0.72985 D28 1.10868 0.00605 0.09804 -0.03982 0.06195 1.17063 D29 -0.58276 -0.00316 -0.07481 0.01289 -0.06484 -0.64760 D30 1.62263 -0.01043 -0.04947 -0.12536 -0.17106 1.45158 D31 -3.03018 0.00835 0.11779 -0.02247 0.09905 -2.93113 D32 1.45345 -0.00224 -0.08625 0.03637 -0.05424 1.39921 D33 -2.62435 -0.00951 -0.06091 -0.10188 -0.16046 -2.78480 D34 -0.99398 0.00926 0.10635 0.00101 0.10965 -0.88432 D35 -0.44463 -0.00754 -0.13681 0.01069 -0.12890 -0.57353 D36 1.50342 -0.00470 -0.07210 -0.01066 -0.07032 1.43310 D37 -2.90266 0.00079 0.00877 0.01292 0.00652 -2.89614 D38 -2.89432 -0.00061 -0.01108 0.00410 -0.02148 -2.91580 D39 -0.94628 0.00223 0.05363 -0.01726 0.03711 -0.90916 D40 0.93084 0.00771 0.13450 0.00633 0.11395 1.04478 D41 1.55305 -0.00764 -0.09333 -0.03230 -0.11065 1.44240 D42 -2.78209 -0.00481 -0.02863 -0.05365 -0.05207 -2.83416 D43 -0.90498 0.00068 0.05224 -0.03007 0.02477 -0.88021 Item Value Threshold Converged? Maximum Force 0.047696 0.000450 NO RMS Force 0.010521 0.000300 NO Maximum Displacement 0.362316 0.001800 NO RMS Displacement 0.081067 0.001200 NO Predicted change in Energy=-5.150714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815157 1.821683 -0.064597 2 1 0 -3.899910 1.875938 -0.180569 3 6 0 -2.010865 2.889635 0.057783 4 1 0 -2.393516 3.921524 -0.084142 5 6 0 -2.182170 0.444631 0.018279 6 1 0 -2.894227 -0.403912 0.116926 7 1 0 -1.625765 0.255678 -0.948082 8 6 0 -1.149424 0.563440 1.151076 9 1 0 -0.767680 -0.430327 1.505193 10 1 0 -1.645550 1.035149 2.043795 11 6 0 -0.038112 1.470141 0.651292 12 1 0 0.909280 1.456223 1.158486 13 1 0 0.215386 1.217084 -0.434485 14 6 0 -0.570159 2.856657 0.476880 15 1 0 -0.523075 3.286641 1.543716 16 1 0 0.132516 3.438240 -0.103647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092283 0.000000 3 C 1.342529 2.157055 0.000000 4 H 2.141844 2.542232 1.109667 0.000000 5 C 1.517832 2.244730 2.451316 3.484816 0.000000 6 H 2.234385 2.509506 3.410466 4.358961 1.112107 7 H 2.155823 2.895869 2.845662 3.843730 1.130992 8 C 2.415719 3.325823 2.710821 3.788173 1.537501 9 H 3.424610 4.239283 3.829184 4.909984 2.230975 10 H 2.536126 3.276715 2.741681 3.663159 2.177014 11 C 2.889301 3.971165 2.501793 3.478229 2.459545 12 H 3.937121 5.009744 3.434161 4.304683 3.446803 13 H 3.112321 4.175431 2.827710 3.774004 2.559287 14 C 2.530688 3.532887 1.500787 2.184793 2.937135 15 H 3.160129 4.045523 2.139890 2.559600 3.627200 16 H 3.362076 4.325178 2.218357 2.571922 3.786071 6 7 8 9 10 6 H 0.000000 7 H 1.782779 0.000000 8 C 2.247126 2.174416 0.000000 9 H 2.539721 2.688024 1.121919 0.000000 10 H 2.709781 3.091811 1.124987 1.791191 0.000000 11 C 3.457603 2.559992 1.518850 2.207532 2.170746 12 H 4.360231 3.507904 2.243965 2.547837 2.736463 13 H 3.549841 2.139607 2.191794 2.728137 3.104521 14 C 4.020220 3.148001 2.459458 3.449740 2.632410 15 H 4.612838 4.075748 2.821755 3.725207 2.565004 16 H 4.896117 3.732737 3.388536 4.285386 3.680743 11 12 13 14 15 11 C 0.000000 12 H 1.074705 0.000000 13 H 1.143333 1.753920 0.000000 14 C 1.495300 2.148149 2.033684 0.000000 15 H 2.081173 2.355944 2.956632 1.151191 0.000000 16 H 2.114819 2.474820 2.247189 1.081204 1.779490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.088403 -1.009542 -0.033204 2 1 0 -1.935587 -1.655212 -0.275012 3 6 0 0.195294 -1.401970 -0.055704 4 1 0 0.472442 -2.466787 -0.199629 5 6 0 -1.379702 0.442958 0.297250 6 1 0 -2.423775 0.776277 0.108593 7 1 0 -1.216062 0.589854 1.406659 8 6 0 -0.297349 1.233471 -0.456083 9 1 0 -0.516371 2.332116 -0.516991 10 1 0 -0.260256 0.870545 -1.520276 11 6 0 1.027951 0.940372 0.225515 12 1 0 1.857306 1.601313 0.051391 13 1 0 0.893612 0.943550 1.360924 14 6 0 1.388981 -0.494779 0.011224 15 1 0 1.861755 -0.487430 -1.038381 16 1 0 2.186299 -0.767292 0.688735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9227180 4.5459680 2.6725853 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4840567082 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996791 0.004727 0.004436 0.079791 Ang= 9.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.136146137971E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0006 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 0.005371337 -0.005747050 -0.001954388 2 1 0.006765471 0.000376863 -0.003679217 3 6 -0.009049040 0.018365017 -0.005468851 4 1 0.001379129 -0.009165431 0.001869544 5 6 -0.001653069 0.003404105 -0.005434424 6 1 0.003678957 0.008930938 0.003692758 7 1 -0.007664596 -0.001111128 0.005870160 8 6 0.001388788 -0.019773076 0.016481521 9 1 -0.003265262 0.008514527 -0.005951371 10 1 0.004246532 -0.006297199 -0.002945497 11 6 0.007347241 -0.019962493 -0.038481114 12 1 0.006279923 -0.005228033 0.012588546 13 1 0.003807996 -0.012258758 0.010762436 14 6 -0.013620283 0.023679362 0.036840029 15 1 -0.004050467 0.005541951 -0.013860247 16 1 -0.000962657 0.010730405 -0.010329885 ------------------------------------------------------------------- Cartesian Forces: Max 0.038481114 RMS 0.011869843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047909453 RMS 0.007114422 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.76D-02 DEPred=-5.15D-02 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-01 DXNew= 1.4270D+00 2.6416D+00 Trust test= 7.30D-01 RLast= 8.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00640 0.00934 0.01023 0.01508 Eigenvalues --- 0.02622 0.02727 0.03474 0.04003 0.04774 Eigenvalues --- 0.05321 0.05465 0.05805 0.06698 0.07238 Eigenvalues --- 0.07551 0.07894 0.08272 0.09074 0.11011 Eigenvalues --- 0.11848 0.12275 0.15971 0.16216 0.16741 Eigenvalues --- 0.18110 0.21615 0.25512 0.27519 0.28135 Eigenvalues --- 0.28670 0.36429 0.37104 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37339 Eigenvalues --- 0.40619 0.52012 RFO step: Lambda=-3.07801024D-02 EMin= 3.04497506D-03 Quartic linear search produced a step of -0.03938. Iteration 1 RMS(Cart)= 0.06996996 RMS(Int)= 0.00822347 Iteration 2 RMS(Cart)= 0.01074832 RMS(Int)= 0.00118360 Iteration 3 RMS(Cart)= 0.00003510 RMS(Int)= 0.00118327 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 -0.00631 0.00018 -0.01605 -0.01587 2.04825 R2 2.53701 -0.00182 -0.00093 0.02157 0.02049 2.55750 R3 2.86829 -0.00312 -0.00393 0.06761 0.06368 2.93197 R4 2.09697 -0.00924 -0.00050 -0.01402 -0.01452 2.08245 R5 2.83608 0.00127 -0.00540 0.10530 0.09995 2.93602 R6 2.10158 -0.00884 0.00145 -0.04201 -0.04056 2.06102 R7 2.13727 -0.00860 0.00071 -0.03522 -0.03450 2.10276 R8 2.90546 0.00005 0.00065 -0.00102 -0.00106 2.90439 R9 2.12012 -0.01053 0.00106 -0.04256 -0.04150 2.07862 R10 2.12592 -0.00685 0.00097 -0.03534 -0.03437 2.09155 R11 2.87021 0.00689 -0.00229 0.04594 0.04444 2.91465 R12 2.03090 0.01154 -0.00060 0.02895 0.02835 2.05925 R13 2.16059 -0.00666 0.00093 -0.03836 -0.03744 2.12315 R14 2.82571 0.04791 0.01786 0.26285 0.28071 3.10641 R15 2.17544 -0.01094 0.00114 -0.04850 -0.04736 2.12808 R16 2.04318 0.01069 -0.00080 0.03164 0.03084 2.07402 A1 2.17138 -0.00580 0.00030 -0.04073 -0.04024 2.13114 A2 2.05445 -0.00442 -0.00154 -0.00431 -0.00551 2.04894 A3 2.05656 0.01021 0.00122 0.04540 0.04605 2.10260 A4 2.11938 0.00035 0.00028 -0.01024 -0.00946 2.10992 A5 2.19331 -0.00436 0.00209 -0.04200 -0.04074 2.15257 A6 1.96837 0.00403 -0.00238 0.05182 0.04971 2.01808 A7 2.01536 -0.00304 -0.00100 -0.01933 -0.02014 1.99521 A8 1.88608 -0.00245 0.00037 -0.01417 -0.01416 1.87192 A9 1.82373 0.00711 -0.00062 0.07429 0.07313 1.89686 A10 1.83725 0.00108 0.00046 -0.00480 -0.00479 1.83246 A11 2.00830 -0.00340 0.00059 -0.03897 -0.03691 1.97139 A12 1.88808 0.00066 0.00026 0.00303 0.00177 1.88985 A13 1.97432 0.00314 -0.00063 0.01228 0.01264 1.98696 A14 1.89741 -0.00024 0.00083 -0.01169 -0.01047 1.88693 A15 1.87042 -0.00494 0.00115 -0.01950 -0.02069 1.84973 A16 1.84522 -0.00132 0.00059 -0.00852 -0.00830 1.83692 A17 1.96457 0.00222 -0.00224 0.02826 0.02641 1.99098 A18 1.91079 0.00122 0.00033 -0.00189 -0.00078 1.91001 A19 2.07371 -0.00607 0.00118 -0.07207 -0.07215 2.00156 A20 1.92047 -0.00251 0.00303 -0.03722 -0.03484 1.88563 A21 1.90877 -0.00398 -0.00277 -0.00964 -0.01308 1.89569 A22 1.82333 -0.00050 0.00019 0.01954 0.01590 1.83924 A23 1.96137 0.00650 0.00542 -0.00442 -0.00234 1.95903 A24 1.74503 0.00919 -0.00911 0.14147 0.13177 1.87680 A25 1.97634 -0.00388 -0.00200 -0.01976 -0.02297 1.95336 A26 1.86486 -0.00198 0.00293 -0.02221 -0.01939 1.84548 A27 2.05119 -0.00769 0.00180 -0.07873 -0.07806 1.97313 A28 1.79640 0.01075 -0.01058 0.14559 0.13361 1.93001 A29 1.90726 0.00704 0.00455 0.00379 0.00495 1.91221 A30 1.84428 -0.00194 0.00081 0.00435 0.00132 1.84560 D1 -0.14138 0.00119 0.00054 0.01568 0.01482 -0.12656 D2 2.92493 0.00167 0.00025 0.01067 0.00891 2.93384 D3 3.04419 0.00143 0.00109 0.00580 0.00571 3.04990 D4 -0.17269 0.00191 0.00080 0.00080 -0.00020 -0.17288 D5 -0.16393 -0.00126 0.00226 -0.05529 -0.05392 -0.21785 D6 1.88729 -0.00350 0.00249 -0.08330 -0.08143 1.80586 D7 -2.38807 -0.00039 0.00264 -0.05035 -0.04975 -2.43783 D8 2.93669 -0.00155 0.00180 -0.04714 -0.04620 2.89049 D9 -1.29528 -0.00379 0.00203 -0.07516 -0.07371 -1.36900 D10 0.71254 -0.00068 0.00219 -0.04220 -0.04204 0.67051 D11 0.08467 0.00342 -0.00483 0.08839 0.08173 0.16640 D12 -1.88066 -0.00635 0.00701 -0.06324 -0.05553 -1.93620 D13 2.33559 0.00247 0.00202 -0.00273 0.00019 2.33577 D14 -3.12658 0.00376 -0.00502 0.08180 0.07412 -3.05246 D15 1.19127 -0.00600 0.00683 -0.06983 -0.06314 1.12813 D16 -0.87567 0.00281 0.00183 -0.00932 -0.00742 -0.88309 D17 2.89967 0.00041 -0.00103 0.01871 0.01748 2.91714 D18 0.85567 0.00032 -0.00192 0.02957 0.02715 0.88282 D19 -1.20800 0.00174 -0.00347 0.04877 0.04444 -1.16356 D20 0.67120 0.00108 0.00035 0.01193 0.01242 0.68362 D21 -1.37280 0.00100 -0.00054 0.02279 0.02210 -1.35070 D22 2.84671 0.00241 -0.00209 0.04198 0.03939 2.88611 D23 -1.37710 0.00134 -0.00079 0.03972 0.03904 -1.33805 D24 2.86209 0.00125 -0.00168 0.05059 0.04871 2.91081 D25 0.79842 0.00266 -0.00324 0.06978 0.06601 0.86443 D26 -2.82902 -0.00196 0.00401 -0.08095 -0.07654 -2.90556 D27 -0.72985 -0.00929 0.00820 -0.13954 -0.13070 -0.86055 D28 1.17063 -0.00176 -0.00244 0.00326 -0.00032 1.17031 D29 -0.64760 -0.00006 0.00255 -0.06056 -0.05792 -0.70552 D30 1.45158 -0.00739 0.00674 -0.11915 -0.11208 1.33949 D31 -2.93113 0.00014 -0.00390 0.02365 0.01830 -2.91283 D32 1.39921 0.00045 0.00214 -0.05509 -0.05243 1.34678 D33 -2.78480 -0.00688 0.00632 -0.11367 -0.10660 -2.89140 D34 -0.88432 0.00065 -0.00432 0.02912 0.02378 -0.86054 D35 -0.57353 -0.00601 0.00508 -0.09524 -0.09026 -0.66379 D36 1.43310 -0.00386 0.00277 -0.04587 -0.04426 1.38885 D37 -2.89614 0.00173 -0.00026 0.02888 0.02936 -2.86677 D38 -2.91580 0.00035 0.00085 0.01849 0.02034 -2.89546 D39 -0.90916 0.00251 -0.00146 0.06786 0.06634 -0.84282 D40 1.04478 0.00810 -0.00449 0.14261 0.13996 1.18474 D41 1.44240 -0.00592 0.00436 -0.07347 -0.06965 1.37275 D42 -2.83416 -0.00377 0.00205 -0.02410 -0.02365 -2.85780 D43 -0.88021 0.00183 -0.00098 0.05065 0.04997 -0.83024 Item Value Threshold Converged? Maximum Force 0.047909 0.000450 NO RMS Force 0.007114 0.000300 NO Maximum Displacement 0.273028 0.001800 NO RMS Displacement 0.079004 0.001200 NO Predicted change in Energy=-2.038684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814377 1.856329 -0.083874 2 1 0 -3.885709 1.907219 -0.240292 3 6 0 -2.051703 2.967643 0.038283 4 1 0 -2.478545 3.968639 -0.135448 5 6 0 -2.177594 0.447216 0.043228 6 1 0 -2.897948 -0.360846 0.176013 7 1 0 -1.671174 0.225580 -0.922481 8 6 0 -1.110875 0.486940 1.148993 9 1 0 -0.762445 -0.506846 1.466622 10 1 0 -1.567047 0.937525 2.051151 11 6 0 0.009395 1.408761 0.625416 12 1 0 0.940343 1.359196 1.189631 13 1 0 0.273792 1.078400 -0.415382 14 6 0 -0.576368 2.941392 0.524705 15 1 0 -0.580324 3.431121 1.538765 16 1 0 0.092151 3.550158 -0.097425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083886 0.000000 3 C 1.353371 2.136745 0.000000 4 H 2.139462 2.498110 1.101984 0.000000 5 C 1.551530 2.264873 2.523574 3.538773 0.000000 6 H 2.233918 2.508605 3.437142 4.360888 1.090645 7 H 2.160906 2.863119 2.930320 3.909188 1.112734 8 C 2.509403 3.412771 2.876234 3.955064 1.536940 9 H 3.492715 4.300702 3.971702 5.053869 2.222370 10 H 2.637871 3.401060 2.899640 3.847037 2.155209 11 C 2.945691 4.021162 2.650088 3.649895 2.458949 12 H 3.995858 5.063180 3.586788 4.500425 3.444921 13 H 3.201852 4.244884 3.030343 4.000900 2.572549 14 C 2.560550 3.550560 1.553677 2.260380 3.002776 15 H 3.178667 4.051283 2.152026 2.587501 3.700216 16 H 3.364097 4.306162 2.225725 2.604813 3.847048 6 7 8 9 10 6 H 0.000000 7 H 1.748015 0.000000 8 C 2.204328 2.161769 0.000000 9 H 2.499472 2.658956 1.099956 0.000000 10 H 2.640684 3.059443 1.106801 1.753643 0.000000 11 C 3.433091 2.572977 1.542365 2.230003 2.177144 12 H 4.326482 3.544873 2.229345 2.541324 2.684592 13 H 3.532862 2.183425 2.171266 2.669969 3.080961 14 C 4.051679 3.266280 2.588391 3.579411 2.706837 15 H 4.648386 4.186070 3.016887 3.942836 2.730236 16 H 4.930661 3.852642 3.519109 4.431236 3.767647 11 12 13 14 15 11 C 0.000000 12 H 1.089707 0.000000 13 H 1.123523 1.760456 0.000000 14 C 1.643843 2.290389 2.253281 0.000000 15 H 2.296066 2.593684 3.175453 1.126129 0.000000 16 H 2.261621 2.678853 2.498734 1.097524 1.772994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.143081 -1.491575 -0.013143 2 1 0 -0.361393 -2.535026 -0.208997 3 6 0 1.118667 -1.002944 -0.042191 4 1 0 1.983904 -1.676683 -0.150859 5 6 0 -1.345290 -0.550012 0.261445 6 1 0 -2.317804 -0.981958 0.022392 7 1 0 -1.374802 -0.363676 1.358069 8 6 0 -1.093611 0.789649 -0.448591 9 1 0 -1.980114 1.438725 -0.500693 10 1 0 -0.826764 0.576320 -1.501346 11 6 0 0.113460 1.429494 0.267277 12 1 0 0.274168 2.482137 0.035809 13 1 0 -0.079124 1.393686 1.373592 14 6 0 1.446497 0.515726 -0.033157 15 1 0 1.861421 0.744725 -1.054707 16 1 0 2.240650 0.779726 0.676901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5324323 4.4474747 2.5141493 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4254911248 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937660 0.001638 0.002419 -0.347543 Ang= 40.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.110760574489E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0005 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 0.025796472 -0.006146125 0.006485948 2 1 0.002727526 -0.002711006 -0.003954286 3 6 0.014870744 -0.015552621 0.007389721 4 1 0.006246158 -0.007472937 0.002937266 5 6 -0.005829222 0.023937717 -0.004642122 6 1 -0.005405427 0.001498547 0.003785470 7 1 -0.003111789 -0.000548003 -0.001278948 8 6 0.001628541 0.011904182 -0.000639186 9 1 0.001818303 0.000726994 -0.005088441 10 1 0.001231153 -0.000914687 0.003333657 11 6 -0.021701791 0.034444656 -0.013065578 12 1 -0.002674274 0.003915749 0.004921997 13 1 -0.000457616 0.005735871 0.007836752 14 6 -0.014342177 -0.035898017 0.002938701 15 1 0.002152328 -0.009314934 -0.008752376 16 1 -0.002948929 -0.003605387 -0.002208574 ------------------------------------------------------------------- Cartesian Forces: Max 0.035898017 RMS 0.011122133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053993520 RMS 0.008585877 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.54D-03 DEPred=-2.04D-02 R= 1.25D-01 Trust test= 1.25D-01 RLast= 5.69D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00604 0.00923 0.00999 0.01475 Eigenvalues --- 0.02718 0.02913 0.03619 0.04034 0.04729 Eigenvalues --- 0.05203 0.05366 0.05952 0.06605 0.07193 Eigenvalues --- 0.07433 0.07930 0.08801 0.09125 0.11248 Eigenvalues --- 0.11903 0.15173 0.15971 0.16630 0.17715 Eigenvalues --- 0.21591 0.25137 0.26307 0.27633 0.28387 Eigenvalues --- 0.29846 0.36465 0.37014 0.37196 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37852 Eigenvalues --- 0.41227 0.53247 RFO step: Lambda=-8.26963569D-03 EMin= 3.14867597D-03 Quartic linear search produced a step of -0.47214. Iteration 1 RMS(Cart)= 0.05177266 RMS(Int)= 0.00121759 Iteration 2 RMS(Cart)= 0.00111663 RMS(Int)= 0.00069995 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00069995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04825 -0.00225 0.00749 -0.00999 -0.00250 2.04575 R2 2.55750 -0.02292 -0.00967 -0.02645 -0.03570 2.52181 R3 2.93197 -0.03414 -0.03007 -0.06791 -0.09806 2.83391 R4 2.08245 -0.00967 0.00686 -0.02364 -0.01679 2.06566 R5 2.93602 -0.03359 -0.04719 -0.05481 -0.10157 2.83445 R6 2.06102 0.00292 0.01915 -0.00314 0.01600 2.07702 R7 2.10276 -0.00020 0.01629 -0.00704 0.00925 2.11201 R8 2.90439 -0.00252 0.00050 0.00676 0.00732 2.91172 R9 2.07862 -0.00155 0.01960 -0.01218 0.00742 2.08603 R10 2.09155 0.00184 0.01623 -0.00176 0.01446 2.10601 R11 2.91465 -0.01085 -0.02098 -0.00380 -0.02567 2.88898 R12 2.05925 0.00009 -0.01338 0.01806 0.00468 2.06393 R13 2.12315 -0.00905 0.01767 -0.01540 0.00228 2.12543 R14 3.10641 -0.05399 -0.13253 -0.02822 -0.16064 2.94577 R15 2.12808 -0.01194 0.02236 -0.02397 -0.00161 2.12647 R16 2.07402 -0.00254 -0.01456 0.01455 -0.00001 2.07401 A1 2.13114 0.00291 0.01900 -0.00511 0.01394 2.14508 A2 2.04894 -0.00229 0.00260 -0.02459 -0.02206 2.02688 A3 2.10260 -0.00061 -0.02174 0.02973 0.00802 2.11062 A4 2.10992 0.00076 0.00447 0.00622 0.01028 2.12020 A5 2.15257 0.00474 0.01924 0.00248 0.02236 2.17493 A6 2.01808 -0.00551 -0.02347 -0.00824 -0.03195 1.98612 A7 1.99521 0.00089 0.00951 -0.02617 -0.01611 1.97910 A8 1.87192 -0.00027 0.00669 -0.01262 -0.00543 1.86648 A9 1.89686 -0.00648 -0.03453 0.02350 -0.01212 1.88474 A10 1.83246 -0.00030 0.00226 0.00387 0.00590 1.83835 A11 1.97139 0.00334 0.01743 -0.00698 0.00963 1.98102 A12 1.88985 0.00318 -0.00084 0.01946 0.01990 1.90976 A13 1.98696 -0.00023 -0.00597 -0.00662 -0.01256 1.97440 A14 1.88693 0.00221 0.00495 0.01301 0.01758 1.90452 A15 1.84973 -0.00172 0.00977 0.00879 0.01910 1.86883 A16 1.83692 0.00028 0.00392 -0.00342 0.00060 1.83752 A17 1.99098 0.00064 -0.01247 -0.00798 -0.02038 1.97060 A18 1.91001 -0.00106 0.00037 -0.00279 -0.00311 1.90690 A19 2.00156 0.00052 0.03406 -0.03984 -0.00510 1.99646 A20 1.88563 0.00317 0.01645 0.01298 0.03008 1.91571 A21 1.89569 -0.00228 0.00617 -0.00512 0.00089 1.89658 A22 1.83924 0.00094 -0.00751 -0.00353 -0.00935 1.82989 A23 1.95903 -0.00097 0.00111 -0.02297 -0.02007 1.93896 A24 1.87680 -0.00117 -0.06221 0.06808 0.00564 1.88244 A25 1.95336 0.00491 0.01085 -0.00426 0.00718 1.96054 A26 1.84548 0.00119 0.00915 0.00779 0.01743 1.86291 A27 1.97313 -0.00260 0.03686 -0.04057 -0.00301 1.97011 A28 1.93001 -0.00491 -0.06308 0.05007 -0.01221 1.91781 A29 1.91221 -0.00170 -0.00234 -0.00573 -0.00680 1.90541 A30 1.84560 0.00291 -0.00063 -0.00400 -0.00302 1.84258 D1 -0.12656 0.00113 -0.00700 0.02822 0.02223 -0.10433 D2 2.93384 0.00079 -0.00421 0.03501 0.03249 2.96634 D3 3.04990 0.00092 -0.00270 0.02763 0.02606 3.07595 D4 -0.17288 0.00058 0.00009 0.03442 0.03632 -0.13656 D5 -0.21785 -0.00199 0.02546 -0.10857 -0.08249 -0.30033 D6 1.80586 -0.00204 0.03845 -0.12684 -0.08768 1.71818 D7 -2.43783 -0.00181 0.02349 -0.09851 -0.07348 -2.51130 D8 2.89049 -0.00169 0.02181 -0.10769 -0.08541 2.80508 D9 -1.36900 -0.00174 0.03480 -0.12596 -0.09060 -1.45960 D10 0.67051 -0.00150 0.01985 -0.09762 -0.07640 0.59411 D11 0.16640 -0.00028 -0.03859 0.04559 0.00841 0.17481 D12 -1.93620 0.00219 0.02622 -0.01785 0.00800 -1.92820 D13 2.33577 -0.00069 -0.00009 0.00303 0.00263 2.33841 D14 -3.05246 -0.00036 -0.03500 0.05264 0.01958 -3.03288 D15 1.12813 0.00210 0.02981 -0.01079 0.01917 1.14730 D16 -0.88309 -0.00078 0.00350 0.01009 0.01380 -0.86928 D17 2.91714 0.00275 -0.00825 0.09352 0.08531 3.00246 D18 0.88282 0.00108 -0.01282 0.09309 0.08052 0.96334 D19 -1.16356 0.00211 -0.02098 0.08542 0.06493 -1.09862 D20 0.68362 0.00422 -0.00587 0.11467 0.10899 0.79261 D21 -1.35070 0.00256 -0.01043 0.11424 0.10419 -1.24651 D22 2.88611 0.00359 -0.01860 0.10657 0.08861 2.97471 D23 -1.33805 0.00068 -0.01843 0.10164 0.08298 -1.25508 D24 2.91081 -0.00099 -0.02300 0.10121 0.07818 2.98899 D25 0.86443 0.00004 -0.03117 0.09354 0.06259 0.92702 D26 -2.90556 -0.00216 0.03614 -0.07220 -0.03657 -2.94212 D27 -0.86055 0.00150 0.06171 -0.09173 -0.03076 -0.89131 D28 1.17031 0.00062 0.00015 -0.00708 -0.00688 1.16344 D29 -0.70552 -0.00332 0.02735 -0.07946 -0.05220 -0.75772 D30 1.33949 0.00033 0.05292 -0.09899 -0.04640 1.29310 D31 -2.91283 -0.00055 -0.00864 -0.01434 -0.02252 -2.93535 D32 1.34678 -0.00330 0.02476 -0.09074 -0.06613 1.28064 D33 -2.89140 0.00036 0.05033 -0.11028 -0.06032 -2.95172 D34 -0.86054 -0.00053 -0.01123 -0.02562 -0.03644 -0.89698 D35 -0.66379 -0.00130 0.04261 -0.06242 -0.01974 -0.68353 D36 1.38885 0.00010 0.02089 -0.02280 -0.00138 1.38746 D37 -2.86677 -0.00022 -0.01386 -0.00200 -0.01590 -2.88268 D38 -2.89546 0.00052 -0.00960 0.01095 0.00079 -2.89467 D39 -0.84282 0.00192 -0.03132 0.05056 0.01915 -0.82367 D40 1.18474 0.00159 -0.06608 0.07137 0.00463 1.18937 D41 1.37275 0.00062 0.03288 -0.01334 0.01948 1.39223 D42 -2.85780 0.00202 0.01116 0.02628 0.03784 -2.81996 D43 -0.83024 0.00169 -0.02359 0.04708 0.02332 -0.80691 Item Value Threshold Converged? Maximum Force 0.053994 0.000450 NO RMS Force 0.008586 0.000300 NO Maximum Displacement 0.137112 0.001800 NO RMS Displacement 0.051879 0.001200 NO Predicted change in Energy=-1.117141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778438 1.835641 -0.101026 2 1 0 -3.841006 1.889607 -0.300970 3 6 0 -2.012886 2.918503 0.047906 4 1 0 -2.407240 3.923932 -0.120810 5 6 0 -2.204197 0.458757 0.051805 6 1 0 -2.964245 -0.312717 0.239437 7 1 0 -1.743574 0.187219 -0.929614 8 6 0 -1.108298 0.517605 1.133312 9 1 0 -0.723333 -0.477876 1.415044 10 1 0 -1.541192 0.940742 2.069029 11 6 0 -0.015946 1.453212 0.615069 12 1 0 0.908983 1.431752 1.195508 13 1 0 0.288031 1.144738 -0.422938 14 6 0 -0.594094 2.898606 0.534128 15 1 0 -0.595397 3.368083 1.556793 16 1 0 0.074404 3.520622 -0.074768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082562 0.000000 3 C 1.334482 2.126585 0.000000 4 H 2.121117 2.495320 1.093100 0.000000 5 C 1.499640 2.202482 2.467178 3.475408 0.000000 6 H 2.183090 2.431251 3.373804 4.288266 1.099114 7 H 2.115372 2.773543 2.913416 3.880418 1.117627 8 C 2.459710 3.377461 2.785803 3.855273 1.540816 9 H 3.445909 4.274291 3.881676 4.956844 2.220058 10 H 2.653444 3.436042 2.866875 3.800639 2.177402 11 C 2.879307 3.957354 2.540969 3.516285 2.468734 12 H 3.929530 5.001147 3.473433 4.352125 3.456395 13 H 3.159780 4.197458 2.943154 3.883258 2.628146 14 C 2.510911 3.501129 1.499926 2.183515 2.962758 15 H 3.140448 4.021337 2.118523 2.531026 3.649302 16 H 3.313391 4.247566 2.175862 2.514625 3.818778 6 7 8 9 10 6 H 0.000000 7 H 1.762570 0.000000 8 C 2.221033 2.183665 0.000000 9 H 2.535945 2.642095 1.103882 0.000000 10 H 2.635080 3.098486 1.114454 1.763255 0.000000 11 C 3.457177 2.640735 1.528780 2.206685 2.168640 12 H 4.354210 3.619540 2.215617 2.521772 2.647166 13 H 3.624944 2.302387 2.182875 2.652152 3.097994 14 C 4.002132 3.288688 2.508504 3.491897 2.661982 15 H 4.571123 4.197432 2.927051 3.850697 2.654976 16 H 4.901694 3.891964 3.446208 4.340958 3.723143 11 12 13 14 15 11 C 0.000000 12 H 1.092183 0.000000 13 H 1.124729 1.757079 0.000000 14 C 1.558836 2.201891 2.184073 0.000000 15 H 2.211185 2.478521 3.105325 1.125279 0.000000 16 H 2.181335 2.583312 2.410744 1.097519 1.770280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.878135 -1.177009 -0.004027 2 1 0 -1.597086 -1.969164 -0.169975 3 6 0 0.440948 -1.373897 -0.049818 4 1 0 0.865027 -2.374855 -0.164302 5 6 0 -1.445501 0.190080 0.236981 6 1 0 -2.494913 0.288227 -0.074714 7 1 0 -1.449524 0.350678 1.343001 8 6 0 -0.508693 1.217811 -0.426550 9 1 0 -0.917470 2.243207 -0.422195 10 1 0 -0.383332 0.956135 -1.502569 11 6 0 0.843707 1.113357 0.278626 12 1 0 1.540479 1.919701 0.039500 13 1 0 0.698143 1.178999 1.391962 14 6 0 1.466602 -0.279489 -0.040678 15 1 0 1.933438 -0.264323 -1.064439 16 1 0 2.291665 -0.473728 0.656524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7608288 4.5734492 2.6150932 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9237979235 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963867 -0.005494 0.000425 0.266326 Ang= -30.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.747491684791E-03 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0000 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 -0.002957760 -0.002860065 0.001620501 2 1 -0.000984086 0.000746353 -0.004281543 3 6 0.000330997 0.011091283 -0.000317300 4 1 -0.000228695 -0.001324063 0.000386415 5 6 0.004112838 -0.001317972 -0.002193442 6 1 -0.000486341 0.000895025 0.003754240 7 1 -0.001361514 -0.002775405 0.001768703 8 6 -0.001175666 -0.003475543 0.004285828 9 1 -0.000106005 0.001215154 -0.004150208 10 1 0.000931571 -0.002819371 -0.000888862 11 6 -0.002128178 0.010807365 -0.012472274 12 1 0.000356496 -0.000579266 0.005304577 13 1 -0.001280700 0.001055098 0.007163595 14 6 0.003676065 -0.009191773 0.008898085 15 1 0.001658340 -0.003745922 -0.005439950 16 1 -0.000357363 0.002279103 -0.003438364 ------------------------------------------------------------------- Cartesian Forces: Max 0.012472274 RMS 0.004272678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007488896 RMS 0.002061326 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.18D-02 DEPred=-1.12D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.4000D+00 1.2975D+00 Trust test= 1.06D+00 RLast= 4.32D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00591 0.00925 0.01015 0.01497 Eigenvalues --- 0.02754 0.02948 0.03642 0.04057 0.04694 Eigenvalues --- 0.05178 0.05315 0.05912 0.06428 0.07378 Eigenvalues --- 0.07444 0.07970 0.08797 0.09138 0.11197 Eigenvalues --- 0.11941 0.15515 0.15980 0.16657 0.17929 Eigenvalues --- 0.21557 0.23469 0.26366 0.27813 0.28640 Eigenvalues --- 0.30197 0.35149 0.36950 0.37180 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37239 0.37908 Eigenvalues --- 0.39614 0.56027 RFO step: Lambda=-4.71043911D-03 EMin= 3.14277983D-03 Quartic linear search produced a step of 0.09635. Iteration 1 RMS(Cart)= 0.05269118 RMS(Int)= 0.00167654 Iteration 2 RMS(Cart)= 0.00192019 RMS(Int)= 0.00032139 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00032139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04575 0.00179 -0.00024 0.00275 0.00251 2.04825 R2 2.52181 0.00675 -0.00344 0.01415 0.01097 2.53277 R3 2.83391 0.00449 -0.00945 0.02330 0.01383 2.84774 R4 2.06566 -0.00120 -0.00162 -0.00565 -0.00727 2.05839 R5 2.83445 0.00273 -0.00979 0.01878 0.00931 2.84376 R6 2.07702 0.00035 0.00154 -0.00529 -0.00375 2.07327 R7 2.11201 -0.00144 0.00089 -0.00970 -0.00881 2.10320 R8 2.91172 -0.00170 0.00071 -0.00378 -0.00351 2.90821 R9 2.08603 -0.00219 0.00071 -0.01286 -0.01214 2.07389 R10 2.10601 -0.00218 0.00139 -0.01192 -0.01053 2.09548 R11 2.88898 0.00217 -0.00247 0.01701 0.01447 2.90344 R12 2.06393 0.00313 0.00045 0.01232 0.01277 2.07670 R13 2.12543 -0.00725 0.00022 -0.02697 -0.02675 2.09868 R14 2.94577 -0.00749 -0.01548 -0.03940 -0.05489 2.89088 R15 2.12647 -0.00651 -0.00015 -0.02626 -0.02641 2.10006 R16 2.07401 0.00298 0.00000 0.01247 0.01247 2.08648 A1 2.14508 -0.00027 0.00134 -0.01081 -0.00955 2.13553 A2 2.02688 0.00121 -0.00213 0.00240 0.00018 2.02707 A3 2.11062 -0.00092 0.00077 0.00994 0.00993 2.12055 A4 2.12020 0.00092 0.00099 0.00089 0.00186 2.12206 A5 2.17493 -0.00326 0.00215 -0.01526 -0.01341 2.16153 A6 1.98612 0.00234 -0.00308 0.01595 0.01284 1.99896 A7 1.97910 0.00061 -0.00155 -0.01244 -0.01349 1.96562 A8 1.86648 0.00020 -0.00052 0.01434 0.01400 1.88048 A9 1.88474 0.00100 -0.00117 0.02761 0.02500 1.90975 A10 1.83835 0.00045 0.00057 0.00322 0.00361 1.84196 A11 1.98102 -0.00173 0.00093 -0.03244 -0.03084 1.95018 A12 1.90976 -0.00049 0.00192 0.00180 0.00334 1.91310 A13 1.97440 -0.00095 -0.00121 -0.02006 -0.02055 1.95385 A14 1.90452 0.00039 0.00169 0.00133 0.00301 1.90752 A15 1.86883 -0.00035 0.00184 0.01811 0.01858 1.88741 A16 1.83752 0.00031 0.00006 0.00508 0.00494 1.84245 A17 1.97060 0.00092 -0.00196 -0.00799 -0.00953 1.96107 A18 1.90690 -0.00030 -0.00030 0.00382 0.00381 1.91071 A19 1.99646 -0.00234 -0.00049 -0.04609 -0.04647 1.94999 A20 1.91571 -0.00090 0.00290 -0.00357 -0.00089 1.91483 A21 1.89658 0.00229 0.00009 0.02564 0.02519 1.92178 A22 1.82989 0.00119 -0.00090 0.01594 0.01477 1.84466 A23 1.93896 -0.00009 -0.00193 0.00256 0.00119 1.94015 A24 1.88244 -0.00016 0.00054 0.00728 0.00756 1.89000 A25 1.96054 0.00247 0.00069 0.01567 0.01601 1.97655 A26 1.86291 0.00048 0.00168 0.01123 0.01309 1.87600 A27 1.97011 -0.00249 -0.00029 -0.03879 -0.03895 1.93116 A28 1.91781 -0.00193 -0.00118 -0.01311 -0.01432 1.90349 A29 1.90541 0.00060 -0.00066 0.01695 0.01656 1.92197 A30 1.84258 0.00069 -0.00029 0.00719 0.00693 1.84952 D1 -0.10433 0.00141 0.00214 0.04622 0.04811 -0.05622 D2 2.96634 0.00151 0.00313 0.07589 0.07858 3.04492 D3 3.07595 0.00078 0.00251 -0.00277 -0.00020 3.07576 D4 -0.13656 0.00089 0.00350 0.02691 0.03027 -0.10629 D5 -0.30033 -0.00209 -0.00795 -0.13681 -0.14502 -0.44535 D6 1.71818 -0.00109 -0.00845 -0.13070 -0.13935 1.57882 D7 -2.51130 -0.00105 -0.00708 -0.10684 -0.11419 -2.62549 D8 2.80508 -0.00154 -0.00823 -0.09130 -0.09979 2.70529 D9 -1.45960 -0.00054 -0.00873 -0.08519 -0.09412 -1.55372 D10 0.59411 -0.00050 -0.00736 -0.06133 -0.06896 0.52515 D11 0.17481 -0.00002 0.00081 0.00761 0.00856 0.18337 D12 -1.92820 0.00058 0.00077 0.00716 0.00789 -1.92031 D13 2.33841 0.00078 0.00025 0.01234 0.01253 2.35094 D14 -3.03288 0.00004 0.00189 0.03483 0.03677 -2.99610 D15 1.14730 0.00065 0.00185 0.03438 0.03611 1.18341 D16 -0.86928 0.00085 0.00133 0.03956 0.04075 -0.82853 D17 3.00246 0.00139 0.00822 0.09197 0.10019 3.10265 D18 0.96334 0.00132 0.00776 0.09691 0.10447 1.06781 D19 -1.09862 0.00166 0.00626 0.08157 0.08767 -1.01095 D20 0.79261 0.00107 0.01050 0.11027 0.12097 0.91358 D21 -1.24651 0.00100 0.01004 0.11520 0.12525 -1.12126 D22 2.97471 0.00134 0.00854 0.09986 0.10845 3.08316 D23 -1.25508 0.00191 0.00799 0.12518 0.13313 -1.12195 D24 2.98899 0.00184 0.00753 0.13011 0.13741 3.12640 D25 0.92702 0.00218 0.00603 0.11477 0.12060 1.04763 D26 -2.94212 -0.00007 -0.00352 -0.05657 -0.06044 -3.00256 D27 -0.89131 -0.00069 -0.00296 -0.06835 -0.07143 -0.96274 D28 1.16344 -0.00006 -0.00066 -0.04664 -0.04769 1.11575 D29 -0.75772 -0.00093 -0.00503 -0.07429 -0.07959 -0.83731 D30 1.29310 -0.00155 -0.00447 -0.08606 -0.09059 1.20251 D31 -2.93535 -0.00092 -0.00217 -0.06436 -0.06684 -3.00219 D32 1.28064 -0.00018 -0.00637 -0.07032 -0.07678 1.20387 D33 -2.95172 -0.00080 -0.00581 -0.08210 -0.08777 -3.03949 D34 -0.89698 -0.00017 -0.00351 -0.06039 -0.06402 -0.96100 D35 -0.68353 -0.00040 -0.00190 0.00120 -0.00064 -0.68418 D36 1.38746 0.00049 -0.00013 0.01654 0.01636 1.40383 D37 -2.88268 0.00059 -0.00153 0.02746 0.02593 -2.85675 D38 -2.89467 0.00099 0.00008 0.03983 0.03993 -2.85474 D39 -0.82367 0.00188 0.00184 0.05517 0.05694 -0.76674 D40 1.18937 0.00198 0.00045 0.06608 0.06650 1.25587 D41 1.39223 -0.00029 0.00188 0.01527 0.01718 1.40941 D42 -2.81996 0.00060 0.00365 0.03062 0.03419 -2.78577 D43 -0.80691 0.00069 0.00225 0.04153 0.04375 -0.76316 Item Value Threshold Converged? Maximum Force 0.007489 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.198714 0.001800 NO RMS Displacement 0.052558 0.001200 NO Predicted change in Energy=-3.370230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778032 1.846751 -0.116134 2 1 0 -3.823406 1.908216 -0.395824 3 6 0 -2.012628 2.935540 0.042165 4 1 0 -2.396023 3.935943 -0.154489 5 6 0 -2.222402 0.459107 0.075288 6 1 0 -2.995300 -0.271508 0.344592 7 1 0 -1.817677 0.117770 -0.903679 8 6 0 -1.089772 0.500538 1.116361 9 1 0 -0.680479 -0.497748 1.317140 10 1 0 -1.495456 0.856162 2.085160 11 6 0 -0.018017 1.482392 0.618423 12 1 0 0.883345 1.453553 1.246424 13 1 0 0.315453 1.188414 -0.399297 14 6 0 -0.594639 2.897424 0.544599 15 1 0 -0.588571 3.345331 1.561623 16 1 0 0.055176 3.540543 -0.074447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083888 0.000000 3 C 1.340285 2.127474 0.000000 4 H 2.124176 2.491455 1.089251 0.000000 5 C 1.506959 2.210221 2.485524 3.488744 0.000000 6 H 2.178645 2.446460 3.367828 4.279119 1.097130 7 H 2.128822 2.736158 2.978667 3.933728 1.112964 8 C 2.486273 3.426516 2.816877 3.888876 1.538961 9 H 3.456975 4.312876 3.897134 4.976585 2.198930 10 H 2.733490 3.561103 2.960594 3.913068 2.173865 11 C 2.879238 3.961188 2.534204 3.503172 2.490265 12 H 3.926430 5.005717 3.468889 4.345005 3.464989 13 H 3.175411 4.200986 2.944028 3.867938 2.682877 14 C 2.511511 3.505406 1.504855 2.193680 2.969050 15 H 3.139164 4.044881 2.122409 2.561395 3.634404 16 H 3.301171 4.220329 2.157647 2.484174 3.834714 6 7 8 9 10 6 H 0.000000 7 H 1.759691 0.000000 8 C 2.196069 2.181036 0.000000 9 H 2.520998 2.569848 1.097455 0.000000 10 H 2.559443 3.095515 1.108882 1.757018 0.000000 11 C 3.466318 2.723557 1.536437 2.201821 2.174008 12 H 4.339704 3.701727 2.195073 2.501624 2.592113 13 H 3.694026 2.439452 2.178313 2.604070 3.092298 14 C 3.980616 3.364492 2.513390 3.483013 2.711374 15 H 4.511655 4.243297 2.922723 3.851944 2.700462 16 H 4.900278 3.988807 3.459849 4.334223 3.778130 11 12 13 14 15 11 C 0.000000 12 H 1.098941 0.000000 13 H 1.110575 1.761022 0.000000 14 C 1.529790 2.182145 2.154047 0.000000 15 H 2.164648 2.417584 3.052009 1.111304 0.000000 16 H 2.172881 2.605013 2.388677 1.104119 1.768967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.827404 -1.219862 -0.001520 2 1 0 -1.506969 -2.058976 -0.095810 3 6 0 0.503784 -1.364985 -0.058444 4 1 0 0.967235 -2.346336 -0.151357 5 6 0 -1.463946 0.129417 0.211048 6 1 0 -2.485209 0.181560 -0.186441 7 1 0 -1.562538 0.288894 1.308106 8 6 0 -0.561711 1.221355 -0.390653 9 1 0 -1.005960 2.220144 -0.293335 10 1 0 -0.454368 1.048370 -1.480687 11 6 0 0.816796 1.126770 0.281217 12 1 0 1.465701 1.967382 -0.001564 13 1 0 0.701537 1.193975 1.383749 14 6 0 1.473405 -0.214167 -0.051966 15 1 0 1.927405 -0.154323 -1.064536 16 1 0 2.307631 -0.411856 0.643782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7431948 4.5643614 2.5871557 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7930703169 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.004935 -0.000215 -0.019608 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.406955837656E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9998 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 0.004057006 -0.000310892 0.000691712 2 1 -0.000340311 -0.000167874 -0.001930292 3 6 -0.001638053 -0.000756179 -0.000318081 4 1 -0.000168733 -0.000345186 0.000730043 5 6 0.001889324 0.003978617 -0.001143418 6 1 -0.002528034 -0.000249768 0.002580092 7 1 -0.000667629 -0.001220689 0.000415037 8 6 -0.001250553 0.001787815 0.000375924 9 1 0.001707324 -0.001619711 -0.002297165 10 1 0.000179171 -0.000810299 0.000361815 11 6 0.001013086 -0.004647801 -0.004586426 12 1 0.000534251 0.000012889 0.002584257 13 1 0.000728927 -0.001804201 0.001096871 14 6 -0.004105163 0.003861153 0.002447851 15 1 0.000323008 0.001405150 0.000387314 16 1 0.000266380 0.000886977 -0.001395534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647801 RMS 0.001913801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006775058 RMS 0.001081816 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.32D-03 DEPred=-3.37D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 2.4000D+00 1.6127D+00 Trust test= 9.86D-01 RLast= 5.38D-01 DXMaxT set to 1.61D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00435 0.00901 0.01019 0.01461 Eigenvalues --- 0.02762 0.02900 0.03680 0.03988 0.04691 Eigenvalues --- 0.05181 0.05330 0.05842 0.06242 0.07553 Eigenvalues --- 0.07594 0.08169 0.08897 0.09503 0.11311 Eigenvalues --- 0.12043 0.15754 0.16012 0.17388 0.18257 Eigenvalues --- 0.21660 0.26173 0.26499 0.27972 0.29528 Eigenvalues --- 0.30991 0.34608 0.36877 0.37173 0.37226 Eigenvalues --- 0.37230 0.37230 0.37232 0.37301 0.38411 Eigenvalues --- 0.40152 0.56677 RFO step: Lambda=-2.50403262D-03 EMin= 3.09352617D-03 Quartic linear search produced a step of 0.43231. Iteration 1 RMS(Cart)= 0.06543335 RMS(Int)= 0.00268994 Iteration 2 RMS(Cart)= 0.00306434 RMS(Int)= 0.00067223 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00067223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04825 0.00082 0.00108 0.00345 0.00453 2.05278 R2 2.53277 -0.00204 0.00474 -0.01090 -0.00603 2.52674 R3 2.84774 -0.00192 0.00598 -0.01542 -0.00986 2.83788 R4 2.05839 -0.00039 -0.00314 0.00034 -0.00280 2.05559 R5 2.84376 -0.00026 0.00403 -0.01515 -0.01055 2.83321 R6 2.07327 0.00258 -0.00162 0.01292 0.01130 2.08457 R7 2.10320 -0.00023 -0.00381 0.00399 0.00018 2.10338 R8 2.90821 -0.00114 -0.00152 0.00234 0.00015 2.90837 R9 2.07389 0.00169 -0.00525 0.01069 0.00544 2.07933 R10 2.09548 -0.00001 -0.00455 0.00517 0.00062 2.09610 R11 2.90344 -0.00081 0.00626 -0.00698 -0.00066 2.90278 R12 2.07670 0.00191 0.00552 0.00468 0.01020 2.08690 R13 2.09868 -0.00031 -0.01156 0.00578 -0.00578 2.09290 R14 2.89088 0.00678 -0.02373 0.04678 0.02340 2.91429 R15 2.10006 0.00092 -0.01142 0.01026 -0.00115 2.09891 R16 2.08648 0.00146 0.00539 0.00316 0.00855 2.09503 A1 2.13553 -0.00061 -0.00413 -0.00449 -0.00780 2.12773 A2 2.02707 -0.00093 0.00008 -0.01405 -0.01317 2.01389 A3 2.12055 0.00154 0.00429 0.01862 0.02086 2.14141 A4 2.12206 0.00001 0.00080 0.00033 0.00154 2.12360 A5 2.16153 -0.00022 -0.00580 0.00574 -0.00113 2.16039 A6 1.99896 0.00020 0.00555 -0.00595 0.00000 1.99897 A7 1.96562 -0.00072 -0.00583 -0.01899 -0.02370 1.94192 A8 1.88048 0.00014 0.00605 0.00448 0.01103 1.89151 A9 1.90975 0.00082 0.01081 0.02212 0.02975 1.93950 A10 1.84196 0.00043 0.00156 0.00081 0.00204 1.84400 A11 1.95018 -0.00020 -0.01333 -0.01036 -0.02215 1.92803 A12 1.91310 -0.00049 0.00144 0.00190 0.00296 1.91606 A13 1.95385 0.00012 -0.00889 -0.01132 -0.01893 1.93492 A14 1.90752 -0.00024 0.00130 0.00328 0.00477 1.91229 A15 1.88741 0.00004 0.00803 0.01972 0.02494 1.91235 A16 1.84245 0.00050 0.00213 0.00537 0.00712 1.84957 A17 1.96107 -0.00045 -0.00412 -0.01931 -0.02253 1.93853 A18 1.91071 0.00004 0.00165 0.00231 0.00452 1.91522 A19 1.94999 -0.00036 -0.02009 -0.00589 -0.02596 1.92403 A20 1.91483 -0.00039 -0.00038 0.00200 0.00085 1.91568 A21 1.92178 -0.00103 0.01089 -0.00178 0.00815 1.92992 A22 1.84466 -0.00003 0.00639 -0.00300 0.00348 1.84814 A23 1.94015 0.00056 0.00051 -0.02552 -0.02462 1.91553 A24 1.89000 0.00137 0.00327 0.03601 0.03897 1.92897 A25 1.97655 -0.00100 0.00692 -0.01026 -0.00412 1.97243 A26 1.87600 0.00031 0.00566 0.00979 0.01528 1.89128 A27 1.93116 -0.00031 -0.01684 -0.00061 -0.01741 1.91375 A28 1.90349 0.00102 -0.00619 0.03262 0.02646 1.92995 A29 1.92197 0.00041 0.00716 -0.02345 -0.01636 1.90560 A30 1.84952 -0.00037 0.00300 -0.00614 -0.00293 1.84659 D1 -0.05622 0.00040 0.02080 0.02018 0.04066 -0.01556 D2 3.04492 0.00028 0.03397 0.02398 0.05723 3.10215 D3 3.07576 0.00051 -0.00008 0.03073 0.03067 3.10643 D4 -0.10629 0.00039 0.01309 0.03453 0.04724 -0.05905 D5 -0.44535 -0.00097 -0.06269 -0.08683 -0.15002 -0.59537 D6 1.57882 -0.00076 -0.06024 -0.09368 -0.15408 1.42475 D7 -2.62549 -0.00081 -0.04937 -0.07635 -0.12618 -2.75168 D8 2.70529 -0.00108 -0.04314 -0.09679 -0.14064 2.56465 D9 -1.55372 -0.00087 -0.04069 -0.10364 -0.14470 -1.69842 D10 0.52515 -0.00091 -0.02981 -0.08631 -0.11681 0.40834 D11 0.18337 0.00043 0.00370 0.02439 0.02830 0.21167 D12 -1.92031 -0.00044 0.00341 -0.01681 -0.01322 -1.93352 D13 2.35094 -0.00001 0.00542 -0.01471 -0.00902 2.34192 D14 -2.99610 0.00031 0.01590 0.02806 0.04384 -2.95227 D15 1.18341 -0.00056 0.01561 -0.01314 0.00232 1.18572 D16 -0.82853 -0.00013 0.01762 -0.01105 0.00652 -0.82202 D17 3.10265 0.00071 0.04331 0.09347 0.13691 -3.04362 D18 1.06781 0.00017 0.04516 0.09152 0.13643 1.20425 D19 -1.01095 0.00024 0.03790 0.07538 0.11308 -0.89787 D20 0.91358 0.00118 0.05230 0.10907 0.16176 1.07533 D21 -1.12126 0.00064 0.05415 0.10713 0.16128 -0.95998 D22 3.08316 0.00071 0.04688 0.09098 0.13793 -3.06210 D23 -1.12195 0.00107 0.05755 0.11308 0.17055 -0.95140 D24 3.12640 0.00053 0.05940 0.11114 0.17007 -2.98672 D25 1.04763 0.00061 0.05214 0.09499 0.14672 1.19435 D26 -3.00256 -0.00064 -0.02613 -0.06469 -0.09101 -3.09357 D27 -0.96274 -0.00115 -0.03088 -0.07069 -0.10161 -1.06435 D28 1.11575 -0.00034 -0.02062 -0.02628 -0.04747 1.06828 D29 -0.83731 -0.00076 -0.03441 -0.07795 -0.11265 -0.94996 D30 1.20251 -0.00127 -0.03916 -0.08395 -0.12325 1.07926 D31 -3.00219 -0.00047 -0.02890 -0.03955 -0.06911 -3.07129 D32 1.20387 -0.00039 -0.03319 -0.08151 -0.11459 1.08928 D33 -3.03949 -0.00090 -0.03794 -0.08751 -0.12519 3.11850 D34 -0.96100 -0.00010 -0.02768 -0.04310 -0.07104 -1.03205 D35 -0.68418 -0.00052 -0.00028 -0.02639 -0.02638 -0.71056 D36 1.40383 -0.00006 0.00707 0.00193 0.00917 1.41300 D37 -2.85675 0.00031 0.01121 0.00012 0.01138 -2.84537 D38 -2.85474 0.00030 0.01726 0.00054 0.01784 -2.83690 D39 -0.76674 0.00076 0.02461 0.02886 0.05339 -0.71334 D40 1.25587 0.00113 0.02875 0.02705 0.05560 1.31147 D41 1.40941 -0.00077 0.00743 -0.00293 0.00486 1.41427 D42 -2.78577 -0.00031 0.01478 0.02539 0.04041 -2.74536 D43 -0.76316 0.00006 0.01891 0.02358 0.04262 -0.72054 Item Value Threshold Converged? Maximum Force 0.006775 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.240858 0.001800 NO RMS Displacement 0.065116 0.001200 NO Predicted change in Energy=-1.864656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761291 1.854119 -0.147655 2 1 0 -3.785307 1.914309 -0.505125 3 6 0 -2.010286 2.945604 0.032529 4 1 0 -2.388973 3.941802 -0.185248 5 6 0 -2.247570 0.465504 0.103475 6 1 0 -3.048919 -0.196949 0.472048 7 1 0 -1.921714 0.030890 -0.868034 8 6 0 -1.066045 0.481075 1.089582 9 1 0 -0.629413 -0.523522 1.193874 10 1 0 -1.428625 0.762634 2.099336 11 6 0 -0.013359 1.494229 0.615310 12 1 0 0.862040 1.478958 1.288372 13 1 0 0.366301 1.200268 -0.382706 14 6 0 -0.610777 2.915245 0.569436 15 1 0 -0.614843 3.369925 1.582792 16 1 0 0.040353 3.564337 -0.050080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086286 0.000000 3 C 1.337092 2.122108 0.000000 4 H 2.120956 2.482498 1.087769 0.000000 5 C 1.501742 2.198651 2.492435 3.491133 0.000000 6 H 2.161861 2.440194 3.338798 4.242267 1.103109 7 H 2.132604 2.674313 3.051953 3.997470 1.113060 8 C 2.507960 3.462894 2.843036 3.918158 1.539042 9 H 3.463781 4.334661 3.910290 4.993711 2.187595 10 H 2.831308 3.696421 3.061924 4.030968 2.177710 11 C 2.874503 3.957201 2.536502 3.503577 2.512360 12 H 3.915539 5.000400 3.460989 4.336617 3.478613 13 H 3.203842 4.214344 2.977714 3.891855 2.758365 14 C 2.502982 3.497742 1.499272 2.187544 2.982858 15 H 3.146324 4.065717 2.128526 2.569153 3.645523 16 H 3.283836 4.191102 2.143542 2.462189 3.854989 6 7 8 9 10 6 H 0.000000 7 H 1.765877 0.000000 8 C 2.184686 2.183368 0.000000 9 H 2.545917 2.495773 1.100336 0.000000 10 H 2.488819 3.095783 1.109209 1.764312 0.000000 11 C 3.477820 2.825508 1.536087 2.187596 2.177278 12 H 4.332511 3.807398 2.180092 2.498658 2.533363 13 H 3.787684 2.614958 2.176347 2.539391 3.094158 14 C 3.954715 3.479135 2.530416 3.495052 2.764633 15 H 4.458819 4.343226 2.965180 3.912850 2.779752 16 H 4.895252 4.123591 3.468350 4.325113 3.824581 11 12 13 14 15 11 C 0.000000 12 H 1.104341 0.000000 13 H 1.107516 1.765199 0.000000 14 C 1.542173 2.179215 2.191438 0.000000 15 H 2.194547 2.417358 3.087594 1.110693 0.000000 16 H 2.175081 2.610637 2.409503 1.108645 1.770127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.712039 -1.286167 0.019416 2 1 0 -1.313460 -2.190476 -0.003698 3 6 0 0.622427 -1.322746 -0.055922 4 1 0 1.164798 -2.262785 -0.129427 5 6 0 -1.481407 -0.004812 0.165817 6 1 0 -2.455103 -0.061712 -0.349475 7 1 0 -1.719873 0.140126 1.243328 8 6 0 -0.667043 1.193549 -0.353214 9 1 0 -1.191693 2.139888 -0.153404 10 1 0 -0.568568 1.126079 -1.455980 11 6 0 0.726355 1.187451 0.293291 12 1 0 1.303139 2.070569 -0.033805 13 1 0 0.629403 1.278799 1.392767 14 6 0 1.490024 -0.100188 -0.076971 15 1 0 1.941898 -0.009175 -1.087499 16 1 0 2.339556 -0.233835 0.622690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7127009 4.5489420 2.5576046 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5096290698 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999111 -0.002960 0.001563 -0.042026 Ang= -4.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.573881612689E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9997 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 0.000473504 -0.000885142 -0.000240042 2 1 -0.000444967 -0.000028322 -0.000797318 3 6 -0.001161726 0.000138283 0.000091833 4 1 -0.000682752 0.000526089 0.000104824 5 6 0.001912314 0.000234474 -0.000205729 6 1 -0.001114365 0.000038487 0.001191409 7 1 -0.000308198 0.000039138 0.000890132 8 6 -0.001442199 0.001793382 -0.000684094 9 1 0.000839443 -0.001214755 -0.000967686 10 1 0.000219157 -0.000196067 -0.000880121 11 6 -0.000669623 0.001376072 0.003037989 12 1 0.000263066 0.000009085 0.000277275 13 1 -0.001162701 0.001287890 0.000340133 14 6 0.002550052 -0.001913091 -0.002341548 15 1 0.000536944 -0.001460562 -0.000025230 16 1 0.000192053 0.000255039 0.000208173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037989 RMS 0.001061989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002989705 RMS 0.000639806 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.67D-03 DEPred=-1.86D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 2.7123D+00 1.9820D+00 Trust test= 8.95D-01 RLast= 6.61D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00429 0.00892 0.01022 0.01443 Eigenvalues --- 0.02783 0.02996 0.03847 0.03962 0.04654 Eigenvalues --- 0.05098 0.05328 0.05731 0.06213 0.07611 Eigenvalues --- 0.07826 0.08354 0.09117 0.09515 0.11434 Eigenvalues --- 0.12082 0.15788 0.16009 0.17730 0.18594 Eigenvalues --- 0.21662 0.25976 0.26796 0.28356 0.30358 Eigenvalues --- 0.31436 0.34411 0.36802 0.37169 0.37229 Eigenvalues --- 0.37230 0.37231 0.37260 0.37271 0.38779 Eigenvalues --- 0.40464 0.56787 RFO step: Lambda=-5.99219504D-04 EMin= 2.91094582D-03 Quartic linear search produced a step of 0.21395. Iteration 1 RMS(Cart)= 0.03658882 RMS(Int)= 0.00089510 Iteration 2 RMS(Cart)= 0.00100273 RMS(Int)= 0.00029406 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00029406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05278 0.00068 0.00097 0.00212 0.00309 2.05588 R2 2.52674 0.00048 -0.00129 0.00041 -0.00085 2.52589 R3 2.83788 -0.00047 -0.00211 -0.00238 -0.00471 2.83317 R4 2.05559 0.00070 -0.00060 0.00104 0.00044 2.05603 R5 2.83321 0.00199 -0.00226 0.00482 0.00282 2.83603 R6 2.08457 0.00118 0.00242 0.00409 0.00651 2.09108 R7 2.10338 -0.00088 0.00004 -0.00438 -0.00435 2.09903 R8 2.90837 -0.00128 0.00003 -0.00450 -0.00475 2.90361 R9 2.07933 0.00135 0.00116 0.00388 0.00504 2.08438 R10 2.09610 -0.00092 0.00013 -0.00433 -0.00420 2.09190 R11 2.90278 -0.00083 -0.00014 -0.00290 -0.00302 2.89976 R12 2.08690 0.00038 0.00218 0.00213 0.00431 2.09121 R13 2.09290 -0.00105 -0.00124 -0.00503 -0.00627 2.08663 R14 2.91429 -0.00299 0.00501 -0.01046 -0.00525 2.90903 R15 2.09891 -0.00062 -0.00025 -0.00323 -0.00347 2.09543 R16 2.09503 0.00015 0.00183 0.00101 0.00284 2.09788 A1 2.12773 0.00023 -0.00167 -0.00210 -0.00331 2.12443 A2 2.01389 0.00017 -0.00282 -0.00201 -0.00436 2.00953 A3 2.14141 -0.00040 0.00446 0.00433 0.00780 2.14920 A4 2.12360 -0.00007 0.00033 -0.00185 -0.00128 2.12233 A5 2.16039 -0.00060 -0.00024 -0.00270 -0.00345 2.15694 A6 1.99897 0.00067 0.00000 0.00453 0.00477 2.00374 A7 1.94192 -0.00019 -0.00507 -0.01024 -0.01479 1.92713 A8 1.89151 -0.00012 0.00236 0.00288 0.00551 1.89701 A9 1.93950 0.00034 0.00637 0.00978 0.01469 1.95419 A10 1.84400 0.00030 0.00044 0.00564 0.00593 1.84992 A11 1.92803 -0.00011 -0.00474 -0.00782 -0.01195 1.91609 A12 1.91606 -0.00024 0.00063 -0.00021 0.00044 1.91650 A13 1.93492 -0.00050 -0.00405 -0.00874 -0.01226 1.92266 A14 1.91229 -0.00008 0.00102 -0.00072 0.00044 1.91273 A15 1.91235 0.00068 0.00534 0.01207 0.01625 1.92860 A16 1.84957 0.00044 0.00152 0.00742 0.00877 1.85834 A17 1.93853 -0.00012 -0.00482 -0.00836 -0.01276 1.92577 A18 1.91522 -0.00045 0.00097 -0.00194 -0.00076 1.91447 A19 1.92403 0.00005 -0.00555 0.00158 -0.00394 1.92009 A20 1.91568 0.00007 0.00018 -0.00135 -0.00127 1.91441 A21 1.92992 0.00048 0.00174 0.00552 0.00686 1.93678 A22 1.84814 0.00038 0.00075 0.00725 0.00804 1.85618 A23 1.91553 0.00015 -0.00527 0.01320 0.00810 1.92363 A24 1.92897 -0.00114 0.00834 -0.02626 -0.01793 1.91103 A25 1.97243 0.00031 -0.00088 0.00174 0.00056 1.97299 A26 1.89128 0.00042 0.00327 0.00618 0.00937 1.90065 A27 1.91375 0.00019 -0.00373 0.00342 -0.00028 1.91347 A28 1.92995 -0.00136 0.00566 -0.02704 -0.02130 1.90865 A29 1.90560 0.00021 -0.00350 0.01334 0.00984 1.91545 A30 1.84659 0.00023 -0.00063 0.00241 0.00183 1.84842 D1 -0.01556 0.00034 0.00870 0.01505 0.02367 0.00811 D2 3.10215 0.00020 0.01224 0.01427 0.02630 3.12845 D3 3.10643 0.00048 0.00656 0.02911 0.03566 -3.14110 D4 -0.05905 0.00033 0.01011 0.02832 0.03830 -0.02076 D5 -0.59537 -0.00026 -0.03210 -0.04551 -0.07779 -0.67316 D6 1.42475 -0.00007 -0.03296 -0.04269 -0.07565 1.34910 D7 -2.75168 -0.00023 -0.02700 -0.03507 -0.06220 -2.81388 D8 2.56465 -0.00038 -0.03009 -0.05871 -0.08906 2.47559 D9 -1.69842 -0.00020 -0.03096 -0.05589 -0.08692 -1.78534 D10 0.40834 -0.00036 -0.02499 -0.04827 -0.07347 0.33487 D11 0.21167 -0.00041 0.00606 -0.00180 0.00430 0.21597 D12 -1.93352 0.00081 -0.00283 0.02710 0.02438 -1.90914 D13 2.34192 0.00021 -0.00193 0.01902 0.01716 2.35908 D14 -2.95227 -0.00056 0.00938 -0.00261 0.00670 -2.94556 D15 1.18572 0.00067 0.00050 0.02629 0.02679 1.21251 D16 -0.82202 0.00006 0.00139 0.01821 0.01957 -0.80245 D17 -3.04362 0.00044 0.02929 0.05098 0.08037 -2.96325 D18 1.20425 0.00025 0.02919 0.04749 0.07662 1.28086 D19 -0.89787 0.00042 0.02419 0.04283 0.06703 -0.83084 D20 1.07533 0.00051 0.03461 0.06282 0.09761 1.17295 D21 -0.95998 0.00032 0.03451 0.05934 0.09386 -0.86612 D22 -3.06210 0.00050 0.02951 0.05467 0.08428 -2.97782 D23 -0.95140 0.00035 0.03649 0.06065 0.09710 -0.85430 D24 -2.98672 0.00016 0.03639 0.05717 0.09335 -2.89337 D25 1.19435 0.00034 0.03139 0.05250 0.08377 1.27812 D26 -3.09357 0.00010 -0.01947 0.00159 -0.01797 -3.11154 D27 -1.06435 0.00064 -0.02174 0.01052 -0.01125 -1.07560 D28 1.06828 -0.00044 -0.01016 -0.01972 -0.03010 1.03819 D29 -0.94996 -0.00014 -0.02410 -0.00677 -0.03099 -0.98095 D30 1.07926 0.00039 -0.02637 0.00216 -0.02427 1.05499 D31 -3.07129 -0.00068 -0.01479 -0.02808 -0.04312 -3.11441 D32 1.08928 0.00005 -0.02452 -0.00385 -0.02830 1.06098 D33 3.11850 0.00058 -0.02678 0.00508 -0.02159 3.09692 D34 -1.03205 -0.00049 -0.01520 -0.02516 -0.04043 -1.07248 D35 -0.71056 0.00070 -0.00564 -0.00063 -0.00613 -0.71669 D36 1.41300 0.00047 0.00196 -0.01117 -0.00908 1.40392 D37 -2.84537 0.00009 0.00243 -0.01584 -0.01333 -2.85870 D38 -2.83690 0.00022 0.00382 -0.01500 -0.01119 -2.84809 D39 -0.71334 -0.00001 0.01142 -0.02554 -0.01414 -0.72748 D40 1.31147 -0.00038 0.01190 -0.03021 -0.01839 1.29308 D41 1.41427 0.00034 0.00104 -0.01629 -0.01518 1.39909 D42 -2.74536 0.00011 0.00865 -0.02683 -0.01813 -2.76349 D43 -0.72054 -0.00026 0.00912 -0.03150 -0.02238 -0.74293 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.144399 0.001800 NO RMS Displacement 0.036524 0.001200 NO Predicted change in Energy=-3.474577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748787 1.853623 -0.175116 2 1 0 -3.760649 1.910673 -0.570662 3 6 0 -2.007227 2.948665 0.018760 4 1 0 -2.389082 3.942681 -0.204558 5 6 0 -2.257951 0.468320 0.121131 6 1 0 -3.072573 -0.146694 0.548461 7 1 0 -1.974420 -0.020909 -0.834931 8 6 0 -1.055902 0.476845 1.078167 9 1 0 -0.606123 -0.528821 1.132524 10 1 0 -1.398054 0.723470 2.101655 11 6 0 -0.011833 1.504017 0.620469 12 1 0 0.863465 1.481636 1.297198 13 1 0 0.363130 1.231981 -0.381854 14 6 0 -0.614335 2.919929 0.576718 15 1 0 -0.628793 3.345016 1.600755 16 1 0 0.040706 3.587994 -0.020813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087923 0.000000 3 C 1.336643 2.121163 0.000000 4 H 2.120004 2.478767 1.088004 0.000000 5 C 1.499248 2.194780 2.495085 3.492056 0.000000 6 H 2.151667 2.441033 3.316141 4.213928 1.106554 7 H 2.132808 2.644137 3.090021 4.034769 1.110760 8 C 2.516365 3.477090 2.852588 3.928711 1.536527 9 H 3.460776 4.336244 3.911071 4.996105 2.178473 10 H 2.878439 3.759333 3.108221 4.082166 2.174167 11 C 2.871601 3.954463 2.535874 3.504150 2.523302 12 H 3.918475 5.005537 3.468062 4.346387 3.486142 13 H 3.180126 4.183518 2.953995 3.867040 2.776011 14 C 2.501629 3.497767 1.500764 2.192291 2.986540 15 H 3.142029 4.071967 2.135389 2.591327 3.621992 16 H 3.288331 4.191186 2.145773 2.462405 3.877672 6 7 8 9 10 6 H 0.000000 7 H 1.770744 0.000000 8 C 2.176316 2.179765 0.000000 9 H 2.563304 2.449713 1.103005 0.000000 10 H 2.444097 3.083802 1.106986 1.770481 0.000000 11 C 3.478241 2.880162 1.534487 2.178947 2.173654 12 H 4.324866 3.854505 2.177510 2.495745 2.517228 13 H 3.817104 2.690567 2.171531 2.516589 3.086773 14 C 3.930383 3.534277 2.532804 3.493260 2.786410 15 H 4.389923 4.367234 2.946511 3.902098 2.777619 16 H 4.895352 4.212802 3.477004 4.323973 3.844528 11 12 13 14 15 11 C 0.000000 12 H 1.106621 0.000000 13 H 1.104198 1.769712 0.000000 14 C 1.539393 2.184415 2.173353 0.000000 15 H 2.175058 2.406485 3.062608 1.108855 0.000000 16 H 2.181046 2.617408 2.405224 1.110150 1.771088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.705057 -1.288587 0.035140 2 1 0 -1.302068 -2.198027 0.043723 3 6 0 0.628024 -1.323855 -0.055779 4 1 0 1.169542 -2.264407 -0.132415 5 6 0 -1.485871 -0.013146 0.141557 6 1 0 -2.423723 -0.084909 -0.441319 7 1 0 -1.793154 0.128888 1.199476 8 6 0 -0.671158 1.200702 -0.331444 9 1 0 -1.196797 2.135364 -0.073121 10 1 0 -0.585778 1.183231 -1.434995 11 6 0 0.729199 1.185492 0.295786 12 1 0 1.297854 2.078772 -0.025607 13 1 0 0.645202 1.249319 1.394932 14 6 0 1.490701 -0.096229 -0.087665 15 1 0 1.914362 0.018679 -1.105932 16 1 0 2.359529 -0.233170 0.589694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108731 4.5468625 2.5480360 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4763540456 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002731 0.000057 -0.001490 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.609164042797E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9997 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 -0.000751420 0.000427916 0.000151130 2 1 -0.000110710 -0.000007313 -0.000357573 3 6 0.000431210 0.000110888 0.000473441 4 1 0.000024541 0.000363568 -0.000299383 5 6 0.000303019 -0.000830478 -0.000079154 6 1 -0.000468263 -0.000101049 0.000127173 7 1 -0.000173590 -0.000124126 0.000015296 8 6 0.000092221 0.000362787 -0.000261299 9 1 0.000365127 -0.000712130 0.000139569 10 1 0.000018033 -0.000081036 0.000046975 11 6 -0.000134234 0.001115532 0.001128364 12 1 -0.000609881 0.000533435 -0.000663020 13 1 0.000454390 -0.000412873 -0.001099962 14 6 0.001372761 -0.000504356 -0.000384439 15 1 -0.000549865 0.000647862 0.000491821 16 1 -0.000263339 -0.000788628 0.000571062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372761 RMS 0.000520392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254498 RMS 0.000336626 Search for a local minimum. Step number 10 out of a maximum of 99 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 9 10 DE= -3.53D-04 DEPred=-3.47D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 3.3333D+00 1.0502D+00 Trust test= 1.02D+00 RLast= 3.50D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00223 0.00415 0.00899 0.01040 0.01434 Eigenvalues --- 0.02784 0.02981 0.03781 0.04059 0.04746 Eigenvalues --- 0.05115 0.05442 0.05776 0.06522 0.07670 Eigenvalues --- 0.07965 0.08756 0.09237 0.09577 0.11587 Eigenvalues --- 0.12142 0.15872 0.16017 0.18077 0.18865 Eigenvalues --- 0.21714 0.26438 0.26719 0.28266 0.30455 Eigenvalues --- 0.31615 0.35159 0.36536 0.36948 0.37210 Eigenvalues --- 0.37230 0.37231 0.37257 0.37329 0.38696 Eigenvalues --- 0.40333 0.56744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.46846265D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06938 -0.06938 Iteration 1 RMS(Cart)= 0.02108863 RMS(Int)= 0.00021597 Iteration 2 RMS(Cart)= 0.00026626 RMS(Int)= 0.00006348 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00023 0.00021 0.00138 0.00160 2.05747 R2 2.52589 0.00075 -0.00006 0.00108 0.00104 2.52693 R3 2.83317 0.00096 -0.00033 0.00337 0.00303 2.83620 R4 2.05603 0.00038 0.00003 0.00172 0.00175 2.05778 R5 2.83603 0.00009 0.00020 -0.00220 -0.00196 2.83407 R6 2.09108 0.00045 0.00045 0.00303 0.00348 2.09456 R7 2.09903 0.00000 -0.00030 0.00037 0.00007 2.09910 R8 2.90361 0.00049 -0.00033 0.00259 0.00221 2.90583 R9 2.08438 0.00081 0.00035 0.00409 0.00444 2.08882 R10 2.09190 0.00002 -0.00029 0.00045 0.00016 2.09206 R11 2.89976 0.00047 -0.00021 0.00094 0.00073 2.90049 R12 2.09121 -0.00090 0.00030 -0.00178 -0.00148 2.08973 R13 2.08663 0.00125 -0.00044 0.00447 0.00404 2.09067 R14 2.90903 -0.00082 -0.00036 -0.00459 -0.00495 2.90408 R15 2.09543 0.00071 -0.00024 0.00339 0.00315 2.09858 R16 2.09788 -0.00094 0.00020 -0.00208 -0.00188 2.09600 A1 2.12443 0.00010 -0.00023 -0.00049 -0.00064 2.12379 A2 2.00953 0.00010 -0.00030 -0.00176 -0.00198 2.00755 A3 2.14920 -0.00021 0.00054 0.00217 0.00250 2.15170 A4 2.12233 0.00000 -0.00009 0.00083 0.00081 2.12313 A5 2.15694 0.00017 -0.00024 0.00008 -0.00030 2.15664 A6 2.00374 -0.00016 0.00033 -0.00082 -0.00042 2.00332 A7 1.92713 0.00004 -0.00103 -0.00327 -0.00421 1.92293 A8 1.89701 0.00002 0.00038 -0.00034 0.00012 1.89713 A9 1.95419 -0.00032 0.00102 0.00413 0.00486 1.95905 A10 1.84992 -0.00010 0.00041 -0.00105 -0.00067 1.84925 A11 1.91609 0.00027 -0.00083 0.00052 -0.00020 1.91589 A12 1.91650 0.00010 0.00003 -0.00029 -0.00021 1.91629 A13 1.92266 0.00002 -0.00085 -0.00007 -0.00081 1.92185 A14 1.91273 -0.00008 0.00003 -0.00144 -0.00138 1.91135 A15 1.92860 0.00020 0.00113 0.00480 0.00571 1.93431 A16 1.85834 -0.00002 0.00061 -0.00072 -0.00015 1.85819 A17 1.92577 0.00005 -0.00089 -0.00093 -0.00175 1.92402 A18 1.91447 -0.00018 -0.00005 -0.00190 -0.00189 1.91258 A19 1.92009 0.00020 -0.00027 0.00442 0.00419 1.92427 A20 1.91441 -0.00009 -0.00009 -0.00170 -0.00175 1.91266 A21 1.93678 0.00025 0.00048 0.00188 0.00222 1.93900 A22 1.85618 0.00002 0.00056 -0.00147 -0.00093 1.85526 A23 1.92363 -0.00046 0.00056 -0.00501 -0.00437 1.91925 A24 1.91103 0.00007 -0.00124 0.00173 0.00049 1.91152 A25 1.97299 0.00006 0.00004 -0.00310 -0.00321 1.96977 A26 1.90065 -0.00046 0.00065 -0.00389 -0.00319 1.89746 A27 1.91347 0.00023 -0.00002 0.00347 0.00349 1.91696 A28 1.90865 0.00060 -0.00148 0.00844 0.00700 1.91565 A29 1.91545 -0.00043 0.00068 -0.00397 -0.00323 1.91222 A30 1.84842 0.00000 0.00013 -0.00077 -0.00066 1.84776 D1 0.00811 -0.00007 0.00164 0.00442 0.00604 0.01415 D2 3.12845 0.00004 0.00182 0.01015 0.01195 3.14040 D3 -3.14110 -0.00030 0.00247 -0.00855 -0.00609 3.13600 D4 -0.02076 -0.00019 0.00266 -0.00282 -0.00018 -0.02094 D5 -0.67316 -0.00011 -0.00540 -0.03786 -0.04329 -0.71645 D6 1.34910 -0.00019 -0.00525 -0.04113 -0.04637 1.30273 D7 -2.81388 -0.00027 -0.00432 -0.03907 -0.04341 -2.85729 D8 2.47559 0.00011 -0.00618 -0.02567 -0.03190 2.44369 D9 -1.78534 0.00002 -0.00603 -0.02895 -0.03498 -1.82032 D10 0.33487 -0.00005 -0.00510 -0.02689 -0.03202 0.30284 D11 0.21597 0.00021 0.00030 0.02722 0.02751 0.24348 D12 -1.90914 -0.00027 0.00169 0.02130 0.02300 -1.88614 D13 2.35908 -0.00014 0.00119 0.02248 0.02365 2.38274 D14 -2.94556 0.00031 0.00047 0.03261 0.03306 -2.91250 D15 1.21251 -0.00017 0.00186 0.02669 0.02855 1.24106 D16 -0.80245 -0.00004 0.00136 0.02788 0.02921 -0.77324 D17 -2.96325 0.00008 0.00558 0.02929 0.03488 -2.92837 D18 1.28086 0.00014 0.00532 0.03106 0.03635 1.31721 D19 -0.83084 0.00028 0.00465 0.03129 0.03595 -0.79489 D20 1.17295 0.00005 0.00677 0.03025 0.03705 1.21000 D21 -0.86612 0.00011 0.00651 0.03202 0.03852 -0.82760 D22 -2.97782 0.00026 0.00585 0.03225 0.03812 -2.93970 D23 -0.85430 -0.00004 0.00674 0.03138 0.03811 -0.81619 D24 -2.89337 0.00002 0.00648 0.03315 0.03958 -2.85379 D25 1.27812 0.00016 0.00581 0.03338 0.03917 1.31729 D26 -3.11154 -0.00024 -0.00125 -0.00824 -0.00954 -3.12107 D27 -1.07560 -0.00014 -0.00078 -0.00844 -0.00925 -1.08485 D28 1.03819 0.00004 -0.00209 -0.00619 -0.00836 1.02982 D29 -0.98095 -0.00005 -0.00215 -0.00573 -0.00790 -0.98885 D30 1.05499 0.00004 -0.00168 -0.00593 -0.00762 1.04737 D31 -3.11441 0.00023 -0.00299 -0.00367 -0.00673 -3.12114 D32 1.06098 -0.00015 -0.00196 -0.00829 -0.01024 1.05074 D33 3.09692 -0.00005 -0.00150 -0.00849 -0.00996 3.08696 D34 -1.07248 0.00013 -0.00281 -0.00624 -0.00907 -1.08155 D35 -0.71669 -0.00005 -0.00043 -0.02144 -0.02185 -0.73854 D36 1.40392 -0.00017 -0.00063 -0.02247 -0.02310 1.38082 D37 -2.85870 -0.00007 -0.00093 -0.02083 -0.02174 -2.88044 D38 -2.84809 -0.00016 -0.00078 -0.02488 -0.02565 -2.87374 D39 -0.72748 -0.00028 -0.00098 -0.02591 -0.02690 -0.75438 D40 1.29308 -0.00018 -0.00128 -0.02428 -0.02554 1.26754 D41 1.39909 0.00004 -0.00105 -0.02121 -0.02228 1.37681 D42 -2.76349 -0.00008 -0.00126 -0.02224 -0.02353 -2.78702 D43 -0.74293 0.00003 -0.00155 -0.02061 -0.02217 -0.76510 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.069741 0.001800 NO RMS Displacement 0.021078 0.001200 NO Predicted change in Energy=-6.272340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745037 1.854547 -0.182632 2 1 0 -3.747517 1.910713 -0.603696 3 6 0 -2.002163 2.949440 0.010838 4 1 0 -2.374849 3.943150 -0.232913 5 6 0 -2.266013 0.467769 0.133493 6 1 0 -3.085600 -0.126055 0.585367 7 1 0 -2.006072 -0.044544 -0.817211 8 6 0 -1.048247 0.472421 1.072396 9 1 0 -0.591972 -0.533732 1.108124 10 1 0 -1.377306 0.704565 2.103628 11 6 0 -0.012192 1.509388 0.617285 12 1 0 0.868136 1.490043 1.286259 13 1 0 0.358359 1.245531 -0.391202 14 6 0 -0.618444 2.921230 0.588506 15 1 0 -0.653626 3.335752 1.618164 16 1 0 0.044115 3.598208 0.011501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088768 0.000000 3 C 1.337192 2.121996 0.000000 4 H 2.121751 2.480423 1.088930 0.000000 5 C 1.500850 2.195538 2.498670 3.496336 0.000000 6 H 2.151416 2.449577 3.310981 4.211078 1.108396 7 H 2.134317 2.627023 3.106384 4.047111 1.110798 8 C 2.522789 3.487696 2.858756 3.938231 1.537698 9 H 3.464912 4.343167 3.914736 5.001949 2.180670 10 H 2.901747 3.795036 3.132041 4.116181 2.174237 11 C 2.868352 3.950255 2.530121 3.496881 2.529572 12 H 3.917336 5.005311 3.463402 4.340802 3.492392 13 H 3.169458 4.164833 2.938878 3.843517 2.787032 14 C 2.500973 3.497655 1.499725 2.191804 2.990149 15 H 3.132225 4.066885 2.133374 2.599620 3.609621 16 H 3.295059 4.195543 2.146662 2.455628 3.892457 6 7 8 9 10 6 H 0.000000 7 H 1.771793 0.000000 8 C 2.178573 2.180665 0.000000 9 H 2.580243 2.438421 1.105354 0.000000 10 H 2.431732 3.080230 1.107073 1.772331 0.000000 11 C 3.481600 2.906552 1.534874 2.179772 2.172670 12 H 4.328401 3.878223 2.180325 2.501862 2.515368 13 H 3.833509 2.726960 2.172179 2.513341 3.086965 14 C 3.920818 3.563337 2.532893 3.493918 2.790174 15 H 4.354914 4.380247 2.941471 3.903440 2.771738 16 H 4.898426 4.261417 3.476967 4.322050 3.843255 11 12 13 14 15 11 C 0.000000 12 H 1.105837 0.000000 13 H 1.106334 1.770179 0.000000 14 C 1.536772 2.178319 2.173003 0.000000 15 H 2.179175 2.415070 3.070943 1.110523 0.000000 16 H 2.175618 2.597764 2.407490 1.109153 1.771185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.687782 -1.297740 0.038870 2 1 0 -1.271237 -2.216400 0.071408 3 6 0 0.646274 -1.315807 -0.050856 4 1 0 1.202449 -2.250236 -0.108118 5 6 0 -1.490308 -0.032520 0.126750 6 1 0 -2.410825 -0.120477 -0.484357 7 1 0 -1.831568 0.100592 1.175414 8 6 0 -0.685528 1.199486 -0.319351 9 1 0 -1.220633 2.125076 -0.038720 10 1 0 -0.602831 1.207249 -1.423303 11 6 0 0.718084 1.188614 0.301612 12 1 0 1.280780 2.088712 -0.008344 13 1 0 0.636416 1.237778 1.403832 14 6 0 1.490883 -0.077508 -0.100113 15 1 0 1.893223 0.038735 -1.128643 16 1 0 2.374486 -0.198185 0.559359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111538 4.5390118 2.5432833 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4237184019 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001396 0.000075 -0.005952 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.616236030746E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9997 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 0.000122710 0.000074005 -0.000275263 2 1 0.000137350 -0.000016609 0.000251809 3 6 -0.000675632 -0.000127075 -0.000339503 4 1 -0.000058582 -0.000141077 -0.000077131 5 6 0.000217606 -0.000097173 0.000273648 6 1 0.000304499 0.000287456 -0.000113870 7 1 -0.000145111 0.000115905 0.000142942 8 6 -0.000001726 -0.000068943 -0.000189265 9 1 -0.000201144 0.000326033 0.000060570 10 1 0.000027121 -0.000131925 -0.000026525 11 6 0.000218977 -0.000288102 0.000345383 12 1 -0.000362635 -0.000122657 -0.000264183 13 1 0.000073872 -0.000150422 -0.000316400 14 6 0.000721637 0.000507829 0.000284749 15 1 -0.000186896 -0.000008135 -0.000018527 16 1 -0.000192047 -0.000159110 0.000261568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721637 RMS 0.000250052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591006 RMS 0.000159296 Search for a local minimum. Step number 11 out of a maximum of 99 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 9 10 11 DE= -7.07D-05 DEPred=-6.27D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 3.3333D+00 5.4329D-01 Trust test= 1.13D+00 RLast= 1.81D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00141 0.00458 0.00901 0.01071 0.01447 Eigenvalues --- 0.02783 0.03005 0.03830 0.04046 0.04765 Eigenvalues --- 0.05115 0.05442 0.05785 0.06499 0.07696 Eigenvalues --- 0.08017 0.08879 0.09260 0.09632 0.11576 Eigenvalues --- 0.12119 0.15948 0.16038 0.18204 0.18977 Eigenvalues --- 0.21721 0.26679 0.28120 0.29488 0.30555 Eigenvalues --- 0.31607 0.34264 0.36895 0.37077 0.37209 Eigenvalues --- 0.37230 0.37241 0.37278 0.37562 0.39127 Eigenvalues --- 0.40402 0.57769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.12827947D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13009 -0.06236 -0.06773 Iteration 1 RMS(Cart)= 0.01379535 RMS(Int)= 0.00011263 Iteration 2 RMS(Cart)= 0.00012495 RMS(Int)= 0.00005319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 -0.00022 0.00042 -0.00068 -0.00026 2.05721 R2 2.52693 -0.00040 0.00008 -0.00058 -0.00049 2.52643 R3 2.83620 -0.00022 0.00007 0.00010 0.00017 2.83636 R4 2.05778 -0.00009 0.00026 -0.00019 0.00007 2.05785 R5 2.83407 0.00059 -0.00006 0.00190 0.00186 2.83593 R6 2.09456 -0.00043 0.00089 -0.00126 -0.00037 2.09420 R7 2.09910 -0.00021 -0.00029 -0.00073 -0.00102 2.09809 R8 2.90583 -0.00045 -0.00003 -0.00110 -0.00117 2.90466 R9 2.08882 -0.00038 0.00092 -0.00095 -0.00003 2.08878 R10 2.09206 -0.00006 -0.00026 -0.00027 -0.00053 2.09153 R11 2.90049 -0.00024 -0.00011 -0.00091 -0.00102 2.89948 R12 2.08973 -0.00045 0.00010 -0.00160 -0.00151 2.08822 R13 2.09067 0.00035 0.00010 0.00136 0.00146 2.09213 R14 2.90408 0.00040 -0.00100 0.00105 0.00006 2.90414 R15 2.09858 -0.00001 0.00017 0.00004 0.00021 2.09880 R16 2.09600 -0.00035 -0.00005 -0.00134 -0.00139 2.09461 A1 2.12379 0.00000 -0.00031 -0.00019 -0.00041 2.12337 A2 2.00755 -0.00005 -0.00055 -0.00052 -0.00099 2.00656 A3 2.15170 0.00005 0.00085 0.00079 0.00147 2.15317 A4 2.12313 -0.00008 0.00002 -0.00027 -0.00019 2.12295 A5 2.15664 -0.00010 -0.00027 -0.00130 -0.00170 2.15494 A6 2.00332 0.00019 0.00027 0.00151 0.00184 2.00516 A7 1.92293 -0.00010 -0.00155 -0.00121 -0.00269 1.92024 A8 1.89713 -0.00012 0.00039 -0.00125 -0.00081 1.89632 A9 1.95905 0.00024 0.00163 0.00248 0.00389 1.96294 A10 1.84925 0.00004 0.00031 -0.00030 -0.00001 1.84924 A11 1.91589 -0.00009 -0.00084 -0.00058 -0.00133 1.91456 A12 1.91629 0.00002 0.00000 0.00070 0.00073 1.91702 A13 1.92185 -0.00002 -0.00094 0.00009 -0.00076 1.92109 A14 1.91135 0.00000 -0.00015 0.00003 -0.00010 1.91125 A15 1.93431 0.00000 0.00184 0.00017 0.00184 1.93615 A16 1.85819 -0.00005 0.00057 -0.00135 -0.00081 1.85739 A17 1.92402 0.00003 -0.00109 0.00078 -0.00025 1.92377 A18 1.91258 0.00004 -0.00030 0.00021 -0.00004 1.91254 A19 1.92427 -0.00012 0.00028 -0.00053 -0.00021 1.92406 A20 1.91266 0.00003 -0.00031 0.00025 -0.00002 1.91264 A21 1.93900 -0.00004 0.00075 -0.00227 -0.00164 1.93736 A22 1.85526 0.00000 0.00042 0.00050 0.00091 1.85616 A23 1.91925 0.00011 -0.00002 0.00115 0.00118 1.92044 A24 1.91152 0.00004 -0.00115 0.00104 -0.00010 1.91142 A25 1.96977 -0.00018 -0.00038 -0.00341 -0.00391 1.96586 A26 1.89746 -0.00005 0.00022 -0.00163 -0.00138 1.89608 A27 1.91696 0.00007 0.00043 0.00139 0.00186 1.91882 A28 1.91565 0.00016 -0.00053 0.00190 0.00138 1.91703 A29 1.91222 0.00004 0.00025 0.00114 0.00143 1.91365 A30 1.84776 -0.00003 0.00004 0.00088 0.00090 1.84866 D1 0.01415 -0.00009 0.00239 -0.00439 -0.00202 0.01213 D2 3.14040 -0.00015 0.00334 -0.00879 -0.00548 3.13492 D3 3.13600 0.00003 0.00162 0.00109 0.00269 3.13869 D4 -0.02094 -0.00003 0.00257 -0.00331 -0.00077 -0.02170 D5 -0.71645 0.00005 -0.01090 -0.00607 -0.01701 -0.73346 D6 1.30273 -0.00003 -0.01116 -0.00781 -0.01896 1.28377 D7 -2.85729 0.00007 -0.00986 -0.00618 -0.01607 -2.87336 D8 2.44369 -0.00006 -0.01018 -0.01122 -0.02143 2.42225 D9 -1.82032 -0.00014 -0.01044 -0.01296 -0.02339 -1.84371 D10 0.30284 -0.00004 -0.00914 -0.01133 -0.02050 0.28235 D11 0.24348 0.00011 0.00387 0.01813 0.02198 0.26546 D12 -1.88614 0.00005 0.00464 0.01913 0.02378 -1.86237 D13 2.38274 0.00008 0.00424 0.01824 0.02246 2.40520 D14 -2.91250 0.00005 0.00475 0.01400 0.01873 -2.89377 D15 1.24106 -0.00001 0.00553 0.01499 0.02052 1.26159 D16 -0.77324 0.00001 0.00512 0.01410 0.01920 -0.75404 D17 -2.92837 -0.00005 0.00998 0.00890 0.01890 -2.90947 D18 1.31721 0.00003 0.00992 0.01047 0.02038 1.33759 D19 -0.79489 -0.00002 0.00922 0.01007 0.01930 -0.77558 D20 1.21000 -0.00002 0.01143 0.00916 0.02061 1.23061 D21 -0.82760 0.00006 0.01137 0.01073 0.02209 -0.80551 D22 -2.93970 0.00000 0.01067 0.01033 0.02102 -2.91868 D23 -0.81619 -0.00002 0.01153 0.00945 0.02097 -0.79522 D24 -2.85379 0.00005 0.01147 0.01102 0.02245 -2.83134 D25 1.31729 0.00000 0.01077 0.01062 0.02138 1.33867 D26 -3.12107 0.00004 -0.00246 0.00377 0.00128 -3.11980 D27 -1.08485 -0.00002 -0.00197 0.00423 0.00224 -1.08261 D28 1.02982 0.00002 -0.00313 0.00422 0.00103 1.03086 D29 -0.98885 0.00004 -0.00313 0.00453 0.00138 -0.98747 D30 1.04737 -0.00002 -0.00264 0.00499 0.00235 1.04972 D31 -3.12114 0.00001 -0.00380 0.00498 0.00114 -3.12000 D32 1.05074 0.00001 -0.00325 0.00348 0.00024 1.05098 D33 3.08696 -0.00005 -0.00276 0.00393 0.00120 3.08816 D34 -1.08155 -0.00001 -0.00392 0.00393 0.00000 -1.08155 D35 -0.73854 -0.00008 -0.00326 -0.01767 -0.02091 -0.75945 D36 1.38082 -0.00014 -0.00362 -0.02071 -0.02433 1.35648 D37 -2.88044 -0.00006 -0.00373 -0.01792 -0.02164 -2.90208 D38 -2.87374 0.00003 -0.00409 -0.01626 -0.02034 -2.89408 D39 -0.75438 -0.00004 -0.00446 -0.01930 -0.02377 -0.77815 D40 1.26754 0.00005 -0.00457 -0.01651 -0.02107 1.24647 D41 1.37681 -0.00005 -0.00393 -0.01813 -0.02207 1.35474 D42 -2.78702 -0.00012 -0.00429 -0.02117 -0.02549 -2.81251 D43 -0.76510 -0.00003 -0.00440 -0.01839 -0.02279 -0.78789 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.050144 0.001800 NO RMS Displacement 0.013795 0.001200 NO Predicted change in Energy=-1.626951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740246 1.854394 -0.191037 2 1 0 -3.739456 1.909220 -0.619626 3 6 0 -1.998328 2.949728 0.001792 4 1 0 -2.368163 3.942061 -0.251869 5 6 0 -2.268401 0.468750 0.140881 6 1 0 -3.089941 -0.110132 0.607869 7 1 0 -2.022617 -0.058665 -0.804687 8 6 0 -1.043811 0.471976 1.069845 9 1 0 -0.586472 -0.533912 1.098083 10 1 0 -1.365309 0.698651 2.104370 11 6 0 -0.011725 1.511232 0.612750 12 1 0 0.872818 1.488359 1.274698 13 1 0 0.350869 1.253205 -0.400974 14 6 0 -0.620758 2.922110 0.596490 15 1 0 -0.672795 3.322119 1.631284 16 1 0 0.045907 3.609333 0.038036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 C 1.336931 2.121402 0.000000 4 H 2.121438 2.479542 1.088965 0.000000 5 C 1.500938 2.194840 2.499508 3.496869 0.000000 6 H 2.149395 2.450795 3.304799 4.204805 1.108201 7 H 2.133390 2.618082 3.114712 4.053494 1.110259 8 C 2.525628 3.490915 2.862010 3.942376 1.537077 9 H 3.464762 4.342893 3.915475 5.003112 2.179553 10 H 2.914633 3.810801 3.144661 4.132467 2.173412 11 C 2.865076 3.946279 2.527673 3.494180 2.530220 12 H 3.916196 5.003864 3.464011 4.342237 3.491762 13 H 3.156025 4.148363 2.925600 3.826919 2.787391 14 C 2.500489 3.497308 1.500709 2.193955 2.990198 15 H 3.122407 4.057990 2.133297 2.608614 3.592906 16 H 3.300748 4.201414 2.148322 2.454076 3.902546 6 7 8 9 10 6 H 0.000000 7 H 1.771199 0.000000 8 C 2.176906 2.180255 0.000000 9 H 2.585973 2.430824 1.105335 0.000000 10 H 2.422395 3.077043 1.106790 1.771556 0.000000 11 C 3.479117 2.918456 1.534337 2.179104 2.171959 12 H 4.324731 3.885958 2.179097 2.500060 2.514201 13 H 3.836095 2.741791 2.172270 2.513875 3.086996 14 C 3.910433 3.579598 2.531047 3.492400 2.787800 15 H 4.320917 4.380145 2.928512 3.893678 2.754264 16 H 4.898232 4.294553 3.477805 4.323203 3.838403 11 12 13 14 15 11 C 0.000000 12 H 1.105041 0.000000 13 H 1.107108 1.770764 0.000000 14 C 1.536803 2.178618 2.173531 0.000000 15 H 2.180307 2.424613 3.075445 1.110636 0.000000 16 H 2.176154 2.590685 2.416003 1.108418 1.771289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.674524 -1.303830 0.043422 2 1 0 -1.249241 -2.227602 0.081622 3 6 0 0.659398 -1.310454 -0.045980 4 1 0 1.223941 -2.240343 -0.095404 5 6 0 -1.490706 -0.046378 0.117442 6 1 0 -2.398089 -0.145455 -0.511009 7 1 0 -1.853327 0.080754 1.159084 8 6 0 -0.695358 1.196390 -0.313321 9 1 0 -1.238861 2.114020 -0.022934 10 1 0 -0.612343 1.217879 -1.416784 11 6 0 0.707590 1.191862 0.307891 12 1 0 1.260958 2.100480 0.009038 13 1 0 0.624974 1.226088 1.411382 14 6 0 1.490812 -0.062726 -0.109644 15 1 0 1.871049 0.057921 -1.146165 16 1 0 2.387662 -0.172925 0.532312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7107461 4.5404281 2.5434859 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4310381138 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000918 0.000044 -0.004580 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618106640371E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9997 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 -0.000000457 -0.000052186 0.000085438 2 1 0.000079733 -0.000041094 0.000045024 3 6 -0.000152365 0.000171820 0.000050369 4 1 0.000122467 -0.000184794 -0.000089411 5 6 -0.000138880 0.000057099 -0.000005271 6 1 0.000124307 0.000066039 -0.000076386 7 1 -0.000002273 -0.000019605 -0.000073906 8 6 0.000046835 -0.000250566 -0.000019589 9 1 -0.000148229 0.000233210 0.000079103 10 1 -0.000012167 -0.000058710 0.000153758 11 6 0.000225563 -0.000065357 -0.000116135 12 1 -0.000040023 -0.000046334 -0.000096096 13 1 0.000008824 -0.000020046 0.000007311 14 6 0.000022059 0.000344068 0.000008866 15 1 -0.000053014 -0.000064909 -0.000082681 16 1 -0.000082381 -0.000068634 0.000129604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344068 RMS 0.000112274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271538 RMS 0.000064668 Search for a local minimum. Step number 12 out of a maximum of 99 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 10 11 12 DE= -1.87D-05 DEPred=-1.63D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 3.3333D+00 3.5049D-01 Trust test= 1.15D+00 RLast= 1.17D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00111 0.00455 0.00896 0.01147 0.01434 Eigenvalues --- 0.02783 0.03049 0.03828 0.04042 0.04764 Eigenvalues --- 0.05103 0.05451 0.05743 0.06520 0.07691 Eigenvalues --- 0.08033 0.08904 0.09294 0.09636 0.11588 Eigenvalues --- 0.12101 0.15961 0.16029 0.18254 0.18973 Eigenvalues --- 0.21748 0.26700 0.28577 0.29293 0.30731 Eigenvalues --- 0.31891 0.34159 0.37064 0.37142 0.37218 Eigenvalues --- 0.37236 0.37251 0.37302 0.37821 0.39050 Eigenvalues --- 0.40469 0.57741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-9.65114190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31752 -0.27770 -0.07217 0.03234 Iteration 1 RMS(Cart)= 0.00707255 RMS(Int)= 0.00002819 Iteration 2 RMS(Cart)= 0.00003229 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 -0.00009 -0.00012 -0.00020 -0.00032 2.05689 R2 2.52643 -0.00003 -0.00009 0.00007 -0.00002 2.52641 R3 2.83636 -0.00013 0.00033 -0.00044 -0.00010 2.83626 R4 2.05785 -0.00019 0.00008 -0.00060 -0.00052 2.05733 R5 2.83593 -0.00001 0.00042 -0.00016 0.00025 2.83617 R6 2.09420 -0.00016 -0.00019 -0.00030 -0.00049 2.09371 R7 2.09809 0.00007 -0.00018 0.00018 0.00000 2.09808 R8 2.90466 0.00002 -0.00013 0.00021 0.00009 2.90475 R9 2.08878 -0.00027 0.00000 -0.00070 -0.00070 2.08809 R10 2.09153 0.00014 -0.00003 0.00034 0.00031 2.09184 R11 2.89948 0.00015 -0.00020 0.00057 0.00038 2.89985 R12 2.08822 -0.00009 -0.00068 -0.00011 -0.00078 2.08744 R13 2.09213 0.00000 0.00083 -0.00035 0.00048 2.09261 R14 2.90414 0.00023 -0.00001 0.00088 0.00085 2.90499 R15 2.09880 -0.00010 0.00031 -0.00047 -0.00017 2.09863 R16 2.09461 -0.00016 -0.00061 -0.00042 -0.00103 2.09358 A1 2.12337 0.00000 -0.00005 0.00005 0.00000 2.12337 A2 2.00656 -0.00008 -0.00025 -0.00048 -0.00074 2.00582 A3 2.15317 0.00008 0.00031 0.00038 0.00069 2.15386 A4 2.12295 0.00001 0.00001 0.00024 0.00027 2.12322 A5 2.15494 -0.00001 -0.00044 -0.00036 -0.00083 2.15411 A6 2.00516 0.00000 0.00041 0.00018 0.00061 2.00577 A7 1.92024 -0.00001 -0.00054 0.00007 -0.00048 1.91976 A8 1.89632 -0.00002 -0.00043 -0.00027 -0.00070 1.89561 A9 1.96294 0.00003 0.00095 0.00022 0.00119 1.96413 A10 1.84924 0.00000 -0.00022 0.00003 -0.00019 1.84904 A11 1.91456 -0.00002 -0.00004 0.00003 -0.00002 1.91454 A12 1.91702 0.00002 0.00021 -0.00009 0.00012 1.91714 A13 1.92109 0.00001 0.00012 -0.00013 -0.00001 1.92107 A14 1.91125 0.00004 -0.00010 0.00060 0.00050 1.91175 A15 1.93615 -0.00007 0.00029 -0.00055 -0.00025 1.93590 A16 1.85739 -0.00006 -0.00055 -0.00069 -0.00123 1.85616 A17 1.92377 0.00003 0.00026 0.00022 0.00048 1.92425 A18 1.91254 0.00005 -0.00006 0.00055 0.00049 1.91303 A19 1.92406 -0.00002 0.00023 0.00045 0.00069 1.92475 A20 1.91264 0.00002 -0.00003 0.00041 0.00038 1.91302 A21 1.93736 -0.00003 -0.00066 -0.00106 -0.00175 1.93561 A22 1.85616 -0.00003 -0.00001 -0.00005 -0.00007 1.85610 A23 1.92044 0.00005 -0.00006 0.00113 0.00109 1.92153 A24 1.91142 0.00002 0.00057 -0.00084 -0.00027 1.91115 A25 1.96586 -0.00004 -0.00139 -0.00078 -0.00222 1.96365 A26 1.89608 -0.00001 -0.00087 0.00011 -0.00074 1.89534 A27 1.91882 0.00002 0.00074 0.00090 0.00165 1.92047 A28 1.91703 0.00004 0.00141 -0.00139 0.00002 1.91706 A29 1.91365 0.00000 0.00001 0.00096 0.00099 1.91464 A30 1.84866 -0.00001 0.00020 0.00025 0.00044 1.84910 D1 0.01213 -0.00004 -0.00117 -0.00188 -0.00305 0.00907 D2 3.13492 0.00001 -0.00211 0.00291 0.00079 3.13572 D3 3.13869 -0.00006 -0.00054 -0.00601 -0.00656 3.13213 D4 -0.02170 -0.00001 -0.00149 -0.00121 -0.00271 -0.02442 D5 -0.73346 0.00000 -0.00461 -0.00498 -0.00959 -0.74305 D6 1.28377 -0.00002 -0.00542 -0.00506 -0.01048 1.27329 D7 -2.87336 0.00001 -0.00482 -0.00522 -0.01004 -2.88341 D8 2.42225 0.00002 -0.00520 -0.00111 -0.00630 2.41595 D9 -1.84371 0.00000 -0.00601 -0.00119 -0.00719 -1.85091 D10 0.28235 0.00003 -0.00541 -0.00135 -0.00676 0.27559 D11 0.26546 0.00002 0.00794 0.00420 0.01213 0.27759 D12 -1.86237 0.00001 0.00768 0.00639 0.01407 -1.84830 D13 2.40520 0.00001 0.00752 0.00555 0.01305 2.41825 D14 -2.89377 0.00007 0.00705 0.00870 0.01574 -2.87803 D15 1.26159 0.00005 0.00679 0.01089 0.01768 1.27926 D16 -0.75404 0.00005 0.00663 0.01004 0.01666 -0.73737 D17 -2.90947 -0.00003 0.00479 0.00100 0.00579 -2.90368 D18 1.33759 0.00001 0.00544 0.00156 0.00700 1.34459 D19 -0.77558 -0.00003 0.00539 0.00083 0.00622 -0.76936 D20 1.23061 -0.00003 0.00486 0.00074 0.00560 1.23621 D21 -0.80551 0.00002 0.00551 0.00130 0.00681 -0.79870 D22 -2.91868 -0.00003 0.00547 0.00057 0.00603 -2.91265 D23 -0.79522 -0.00002 0.00504 0.00074 0.00578 -0.78944 D24 -2.83134 0.00002 0.00569 0.00130 0.00699 -2.82436 D25 1.33867 -0.00002 0.00564 0.00056 0.00621 1.34488 D26 -3.11980 0.00003 0.00061 0.00298 0.00358 -3.11622 D27 -1.08261 0.00000 0.00071 0.00342 0.00413 -1.07848 D28 1.03086 0.00002 0.00097 0.00195 0.00291 1.03377 D29 -0.98747 0.00003 0.00113 0.00260 0.00373 -0.98375 D30 1.04972 -0.00001 0.00123 0.00304 0.00427 1.05399 D31 -3.12000 0.00001 0.00149 0.00157 0.00306 -3.11694 D32 1.05098 0.00000 0.00058 0.00222 0.00280 1.05378 D33 3.08816 -0.00003 0.00068 0.00266 0.00335 3.09151 D34 -1.08155 -0.00002 0.00094 0.00119 0.00213 -1.07942 D35 -0.75945 -0.00004 -0.00731 -0.00440 -0.01171 -0.77116 D36 1.35648 -0.00005 -0.00835 -0.00577 -0.01413 1.34235 D37 -2.90208 -0.00003 -0.00731 -0.00571 -0.01302 -2.91510 D38 -2.89408 -0.00001 -0.00712 -0.00504 -0.01215 -2.90624 D39 -0.77815 -0.00002 -0.00816 -0.00641 -0.01457 -0.79272 D40 1.24647 -0.00001 -0.00711 -0.00635 -0.01346 1.23301 D41 1.35474 -0.00002 -0.00740 -0.00514 -0.01254 1.34220 D42 -2.81251 -0.00003 -0.00844 -0.00651 -0.01496 -2.82747 D43 -0.78789 -0.00001 -0.00740 -0.00645 -0.01385 -0.80174 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.027833 0.001800 NO RMS Displacement 0.007075 0.001200 NO Predicted change in Energy=-3.650489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738717 1.854438 -0.192764 2 1 0 -3.735179 1.908103 -0.627418 3 6 0 -1.996749 2.949956 -0.001250 4 1 0 -2.362569 3.940938 -0.264639 5 6 0 -2.269593 0.469265 0.144685 6 1 0 -3.091475 -0.104589 0.616635 7 1 0 -2.028890 -0.063129 -0.799397 8 6 0 -1.041990 0.472039 1.069747 9 1 0 -0.584901 -0.533605 1.096244 10 1 0 -1.359817 0.697268 2.105898 11 6 0 -0.011563 1.511892 0.609610 12 1 0 0.876779 1.486934 1.265681 13 1 0 0.344832 1.257098 -0.407399 14 6 0 -0.622280 2.922601 0.600917 15 1 0 -0.682420 3.313670 1.638590 16 1 0 0.046105 3.615548 0.052765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088458 0.000000 3 C 1.336920 2.121246 0.000000 4 H 2.121353 2.479533 1.088690 0.000000 5 C 1.500884 2.194160 2.499913 3.496957 0.000000 6 H 2.148803 2.452133 3.303098 4.204075 1.107942 7 H 2.132820 2.612806 3.117170 4.053377 1.110257 8 C 2.526627 3.492265 2.863332 3.944335 1.537126 9 H 3.464566 4.342488 3.915738 5.003364 2.179312 10 H 2.919633 3.818309 3.149660 4.140816 2.173945 11 C 2.863304 3.943671 2.526290 3.491677 2.530203 12 H 3.915856 5.003135 3.464492 4.342510 3.491695 13 H 3.148199 4.137476 2.917829 3.814892 2.785803 14 C 2.500042 3.496878 1.500839 2.194267 2.990092 15 H 3.116340 4.053363 2.132797 2.615081 3.583506 16 H 3.304092 4.204298 2.149228 2.451191 3.907685 6 7 8 9 10 6 H 0.000000 7 H 1.770862 0.000000 8 C 2.176740 2.180384 0.000000 9 H 2.587854 2.428972 1.104967 0.000000 10 H 2.420644 3.076784 1.106956 1.770578 0.000000 11 C 3.478350 2.921575 1.534536 2.179355 2.172621 12 H 4.324493 3.887178 2.179466 2.499559 2.516327 13 H 3.835498 2.744307 2.172914 2.516340 3.088026 14 C 3.906540 3.585250 2.530062 3.491720 2.785864 15 H 4.304931 4.377161 2.920230 3.886538 2.742773 16 H 4.899160 4.308647 3.478484 4.324637 3.835144 11 12 13 14 15 11 C 0.000000 12 H 1.104627 0.000000 13 H 1.107360 1.770589 0.000000 14 C 1.537255 2.179502 2.173915 0.000000 15 H 2.180654 2.430458 3.077468 1.110548 0.000000 16 H 2.176872 2.586925 2.421419 1.107874 1.771079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.666763 -1.307252 0.044189 2 1 0 -1.236146 -2.233861 0.088212 3 6 0 0.667229 -1.306876 -0.044249 4 1 0 1.237385 -2.233467 -0.084197 5 6 0 -1.490690 -0.054663 0.113604 6 1 0 -2.393330 -0.159346 -0.520288 7 1 0 -1.860689 0.068913 1.153075 8 6 0 -0.701324 1.194018 -0.311195 9 1 0 -1.249989 2.107301 -0.018218 10 1 0 -0.617541 1.221316 -1.414638 11 6 0 0.701012 1.193954 0.311904 12 1 0 1.249262 2.107751 0.021043 13 1 0 0.617165 1.218884 1.415803 14 6 0 1.490673 -0.054082 -0.114703 15 1 0 1.858336 0.069988 -1.155255 16 1 0 2.394724 -0.158073 0.517168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109111 4.5407709 2.5442121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4367594554 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000494 -0.000037 -0.002758 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618450546895E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9997 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 0.000097267 -0.000038651 -0.000059605 2 1 -0.000053912 0.000000660 0.000059745 3 6 0.000047212 0.000110277 -0.000154327 4 1 0.000013249 -0.000066359 0.000068617 5 6 -0.000101926 0.000093108 0.000079331 6 1 0.000025289 -0.000034468 0.000002983 7 1 0.000040778 -0.000038729 -0.000076582 8 6 0.000048522 -0.000106906 -0.000020772 9 1 -0.000040234 0.000079260 0.000026736 10 1 -0.000003235 0.000010821 0.000039649 11 6 -0.000020478 0.000079506 -0.000222820 12 1 0.000027705 -0.000003781 0.000024096 13 1 -0.000035472 -0.000004126 0.000134483 14 6 -0.000074146 -0.000045058 0.000113510 15 1 0.000029121 -0.000026891 -0.000024546 16 1 0.000000260 -0.000008661 0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222820 RMS 0.000069085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133978 RMS 0.000028838 Search for a local minimum. Step number 13 out of a maximum of 99 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 10 11 12 13 DE= -3.44D-06 DEPred=-3.65D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 3.3333D+00 1.8876D-01 Trust test= 9.42D-01 RLast= 6.29D-02 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00115 0.00404 0.00886 0.01289 0.01438 Eigenvalues --- 0.02784 0.03111 0.03834 0.04044 0.04770 Eigenvalues --- 0.05102 0.05452 0.05694 0.06464 0.07694 Eigenvalues --- 0.08041 0.08879 0.09368 0.09641 0.11592 Eigenvalues --- 0.12152 0.15966 0.16029 0.18140 0.18943 Eigenvalues --- 0.21761 0.26610 0.28263 0.29273 0.30850 Eigenvalues --- 0.32068 0.34304 0.36953 0.37098 0.37167 Eigenvalues --- 0.37232 0.37255 0.37282 0.37599 0.38948 Eigenvalues --- 0.40696 0.57818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.10454500D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84682 0.27240 -0.15930 0.01904 0.02103 Iteration 1 RMS(Cart)= 0.00083822 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.00003 -0.00011 0.00011 0.00000 2.05688 R2 2.52641 0.00002 -0.00008 0.00018 0.00010 2.52651 R3 2.83626 -0.00002 0.00001 0.00004 0.00006 2.83632 R4 2.05733 -0.00008 0.00001 -0.00025 -0.00024 2.05708 R5 2.83617 -0.00003 0.00020 -0.00029 -0.00009 2.83608 R6 2.09371 0.00000 -0.00025 0.00012 -0.00013 2.09358 R7 2.09808 0.00009 -0.00003 0.00030 0.00026 2.09835 R8 2.90475 0.00000 -0.00014 0.00025 0.00012 2.90487 R9 2.08809 -0.00009 -0.00018 -0.00016 -0.00034 2.08775 R10 2.09184 0.00004 -0.00003 0.00018 0.00015 2.09200 R11 2.89985 0.00000 -0.00014 0.00028 0.00013 2.89999 R12 2.08744 0.00004 -0.00009 0.00014 0.00005 2.08749 R13 2.09261 -0.00013 0.00007 -0.00036 -0.00028 2.09232 R14 2.90499 -0.00007 0.00019 -0.00041 -0.00023 2.90476 R15 2.09863 -0.00003 0.00000 -0.00010 -0.00010 2.09853 R16 2.09358 -0.00001 0.00001 -0.00007 -0.00007 2.09351 A1 2.12337 0.00000 0.00005 0.00004 0.00007 2.12344 A2 2.00582 -0.00002 0.00017 -0.00017 -0.00003 2.00579 A3 2.15386 0.00001 -0.00019 0.00014 -0.00001 2.15385 A4 2.12322 0.00002 -0.00007 0.00022 0.00014 2.12336 A5 2.15411 -0.00003 0.00001 -0.00021 -0.00018 2.15393 A6 2.00577 0.00001 0.00004 -0.00003 0.00001 2.00578 A7 1.91976 0.00003 0.00023 0.00035 0.00056 1.92032 A8 1.89561 0.00001 -0.00011 -0.00001 -0.00014 1.89548 A9 1.96413 -0.00001 -0.00022 -0.00005 -0.00021 1.96392 A10 1.84904 0.00000 -0.00007 0.00001 -0.00006 1.84899 A11 1.91454 -0.00003 0.00010 -0.00004 0.00004 1.91458 A12 1.91714 0.00000 0.00007 -0.00025 -0.00019 1.91695 A13 1.92107 0.00001 0.00020 0.00011 0.00029 1.92137 A14 1.91175 0.00001 -0.00004 0.00013 0.00009 1.91183 A15 1.93590 -0.00001 -0.00031 -0.00017 -0.00044 1.93546 A16 1.85616 -0.00001 -0.00009 -0.00016 -0.00024 1.85591 A17 1.92425 0.00001 0.00024 0.00010 0.00032 1.92457 A18 1.91303 0.00000 0.00001 -0.00001 -0.00001 1.91302 A19 1.92475 -0.00001 -0.00022 0.00017 -0.00005 1.92470 A20 1.91302 -0.00001 0.00004 -0.00004 -0.00001 1.91301 A21 1.93561 0.00000 -0.00016 -0.00018 -0.00033 1.93528 A22 1.85610 0.00000 -0.00001 -0.00011 -0.00013 1.85597 A23 1.92153 -0.00001 -0.00002 0.00004 0.00001 1.92154 A24 1.91115 0.00003 0.00039 0.00014 0.00053 1.91167 A25 1.96365 0.00002 -0.00001 -0.00008 -0.00008 1.96356 A26 1.89534 0.00003 -0.00012 0.00023 0.00010 1.89545 A27 1.92047 -0.00001 -0.00017 0.00022 0.00006 1.92052 A28 1.91706 -0.00003 0.00033 -0.00039 -0.00006 1.91699 A29 1.91464 -0.00001 -0.00006 0.00008 0.00001 1.91465 A30 1.84910 0.00000 0.00003 -0.00005 -0.00003 1.84908 D1 0.00907 0.00000 -0.00051 -0.00002 -0.00053 0.00855 D2 3.13572 -0.00004 -0.00181 -0.00132 -0.00312 3.13259 D3 3.13213 0.00004 0.00082 0.00055 0.00137 3.13349 D4 -0.02442 0.00000 -0.00047 -0.00076 -0.00123 -0.02565 D5 -0.74305 0.00002 0.00281 0.00039 0.00321 -0.73983 D6 1.27329 0.00004 0.00279 0.00058 0.00337 1.27666 D7 -2.88341 0.00004 0.00267 0.00022 0.00290 -2.88051 D8 2.41595 -0.00002 0.00156 -0.00014 0.00143 2.41738 D9 -1.85091 0.00000 0.00154 0.00005 0.00160 -1.84931 D10 0.27559 0.00000 0.00142 -0.00031 0.00112 0.27671 D11 0.27759 0.00002 -0.00043 0.00166 0.00123 0.27883 D12 -1.84830 0.00002 -0.00075 0.00205 0.00129 -1.84700 D13 2.41825 0.00001 -0.00063 0.00187 0.00124 2.41949 D14 -2.87803 -0.00002 -0.00164 0.00044 -0.00120 -2.87923 D15 1.27926 -0.00001 -0.00197 0.00083 -0.00114 1.27812 D16 -0.73737 -0.00003 -0.00185 0.00064 -0.00120 -0.73857 D17 -2.90368 0.00000 -0.00172 0.00043 -0.00130 -2.90498 D18 1.34459 0.00000 -0.00171 0.00048 -0.00122 1.34337 D19 -0.76936 0.00000 -0.00150 0.00052 -0.00098 -0.77034 D20 1.23621 -0.00002 -0.00194 0.00004 -0.00190 1.23431 D21 -0.79870 -0.00002 -0.00193 0.00010 -0.00183 -0.80053 D22 -2.91265 -0.00001 -0.00172 0.00013 -0.00159 -2.91424 D23 -0.78944 0.00000 -0.00195 0.00020 -0.00175 -0.79119 D24 -2.82436 0.00000 -0.00194 0.00026 -0.00168 -2.82603 D25 1.34488 0.00000 -0.00173 0.00029 -0.00143 1.34344 D26 -3.11622 0.00000 0.00036 0.00049 0.00086 -3.11536 D27 -1.07848 -0.00002 0.00024 0.00042 0.00066 -1.07782 D28 1.03377 0.00002 0.00065 0.00045 0.00110 1.03488 D29 -0.98375 0.00001 0.00056 0.00058 0.00115 -0.98259 D30 1.05399 -0.00001 0.00044 0.00052 0.00096 1.05495 D31 -3.11694 0.00003 0.00084 0.00054 0.00140 -3.11554 D32 1.05378 0.00000 0.00061 0.00044 0.00104 1.05481 D33 3.09151 -0.00002 0.00048 0.00037 0.00085 3.09236 D34 -1.07942 0.00002 0.00089 0.00040 0.00129 -1.07814 D35 -0.77116 -0.00003 0.00031 -0.00149 -0.00119 -0.77235 D36 1.34235 0.00000 0.00038 -0.00154 -0.00116 1.34119 D37 -2.91510 -0.00002 0.00057 -0.00178 -0.00122 -2.91632 D38 -2.90624 -0.00001 0.00070 -0.00161 -0.00091 -2.90714 D39 -0.79272 0.00002 0.00077 -0.00165 -0.00088 -0.79360 D40 1.23301 0.00000 0.00096 -0.00189 -0.00093 1.23208 D41 1.34220 -0.00002 0.00050 -0.00158 -0.00107 1.34113 D42 -2.82747 0.00001 0.00058 -0.00162 -0.00104 -2.82851 D43 -0.80174 -0.00001 0.00076 -0.00186 -0.00110 -0.80283 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003546 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-5.354350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738583 1.854427 -0.193039 2 1 0 -3.735969 1.908254 -0.625542 3 6 0 -1.996374 2.949936 -0.002052 4 1 0 -2.362554 3.940997 -0.264112 5 6 0 -2.269382 0.469224 0.144324 6 1 0 -3.091066 -0.105440 0.615475 7 1 0 -2.027672 -0.062689 -0.799936 8 6 0 -1.042175 0.472311 1.070020 9 1 0 -0.585397 -0.533241 1.097876 10 1 0 -1.360347 0.698584 2.105926 11 6 0 -0.011612 1.511805 0.609144 12 1 0 0.876980 1.486765 1.264916 13 1 0 0.344404 1.256529 -0.407714 14 6 0 -0.622251 2.922415 0.600772 15 1 0 -0.682824 3.312966 1.638556 16 1 0 0.046394 3.615585 0.053290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088456 0.000000 3 C 1.336971 2.121328 0.000000 4 H 2.121373 2.479707 1.088561 0.000000 5 C 1.500917 2.194170 2.499978 3.496957 0.000000 6 H 2.149190 2.451731 3.303787 4.204528 1.107875 7 H 2.132850 2.614060 3.116650 4.053240 1.110397 8 C 2.526531 3.491903 2.863295 3.943994 1.537191 9 H 3.464625 4.342484 3.915765 5.003209 2.179449 10 H 2.919032 3.816779 3.149077 4.139413 2.174128 11 C 2.863086 3.943661 2.526077 3.491487 2.529932 12 H 3.915751 5.003078 3.464426 4.342323 3.491520 13 H 3.147757 4.137831 2.917436 3.815051 2.785044 14 C 2.499919 3.496800 1.500789 2.194126 2.989905 15 H 3.115802 4.052290 2.132791 2.614587 3.582843 16 H 3.304308 4.205005 2.149198 2.451462 3.907773 6 7 8 9 10 6 H 0.000000 7 H 1.770882 0.000000 8 C 2.176777 2.180404 0.000000 9 H 2.587296 2.429664 1.104788 0.000000 10 H 2.421422 3.077156 1.107038 1.770339 0.000000 11 C 3.478298 2.920451 1.534606 2.179518 2.172734 12 H 4.324613 3.886055 2.179509 2.499374 2.516776 13 H 3.834622 2.742429 2.172855 2.516864 3.088019 14 C 3.906811 3.584416 2.529731 3.491422 2.784906 15 H 4.304860 4.376060 2.919193 3.885245 2.740888 16 H 4.899564 4.308067 3.478346 4.324705 3.834205 11 12 13 14 15 11 C 0.000000 12 H 1.104654 0.000000 13 H 1.107210 1.770406 0.000000 14 C 1.537131 2.179420 2.174084 0.000000 15 H 2.180458 2.430557 3.077556 1.110494 0.000000 16 H 2.176747 2.586462 2.422082 1.107839 1.770991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.666522 -1.307329 0.044236 2 1 0 -1.235988 -2.233995 0.085889 3 6 0 0.667553 -1.306757 -0.043708 4 1 0 1.237815 -2.233068 -0.085121 5 6 0 -1.490625 -0.054831 0.113901 6 1 0 -2.393894 -0.159306 -0.519012 7 1 0 -1.859625 0.069015 1.153845 8 6 0 -0.701401 1.193772 -0.311626 9 1 0 -1.250183 2.107176 -0.019930 10 1 0 -0.617059 1.220230 -1.415129 11 6 0 0.700699 1.193905 0.312178 12 1 0 1.248844 2.107926 0.021728 13 1 0 0.616313 1.218790 1.415887 14 6 0 1.490518 -0.053745 -0.114819 15 1 0 1.857440 0.070472 -1.155556 16 1 0 2.395009 -0.157325 0.516429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111890 4.5410773 2.5445879 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4401738166 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000007 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618501000096E-02 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 0.9997 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 0.000050209 -0.000022225 0.000055893 2 1 -0.000014717 -0.000000873 -0.000020397 3 6 -0.000068154 0.000025069 0.000002804 4 1 0.000009311 -0.000023660 -0.000011562 5 6 -0.000005978 0.000067512 0.000006804 6 1 0.000001480 -0.000007694 0.000006048 7 1 0.000019788 -0.000017718 -0.000027652 8 6 -0.000007086 -0.000021590 -0.000009784 9 1 -0.000007702 0.000017812 -0.000000513 10 1 -0.000003377 0.000007942 0.000000560 11 6 -0.000000993 -0.000019414 -0.000092827 12 1 0.000026769 -0.000002896 0.000023840 13 1 -0.000024184 0.000007791 0.000066382 14 6 -0.000005571 -0.000013714 0.000003287 15 1 0.000012456 -0.000007025 -0.000000278 16 1 0.000017748 0.000010682 -0.000002605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092827 RMS 0.000027506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070537 RMS 0.000013387 Search for a local minimum. Step number 14 out of a maximum of 99 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 10 11 12 13 14 DE= -5.05D-07 DEPred=-5.35D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.01D-02 DXMaxT set to 1.98D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00124 0.00345 0.00889 0.01420 0.01658 Eigenvalues --- 0.02783 0.03304 0.03806 0.04126 0.04780 Eigenvalues --- 0.05113 0.05418 0.05686 0.06470 0.07678 Eigenvalues --- 0.08041 0.08826 0.09284 0.09694 0.11588 Eigenvalues --- 0.12119 0.15978 0.16035 0.17981 0.18957 Eigenvalues --- 0.21602 0.26526 0.28240 0.29409 0.31128 Eigenvalues --- 0.32139 0.34340 0.35446 0.37134 0.37175 Eigenvalues --- 0.37242 0.37259 0.37291 0.37454 0.39195 Eigenvalues --- 0.40896 0.58214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.38957741D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94845 0.09368 -0.08536 0.02366 0.01956 Iteration 1 RMS(Cart)= 0.00070383 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00002 -0.00003 0.00007 0.00004 2.05692 R2 2.52651 -0.00002 0.00000 -0.00003 -0.00003 2.52648 R3 2.83632 -0.00004 -0.00007 -0.00006 -0.00014 2.83618 R4 2.05708 -0.00002 -0.00005 -0.00004 -0.00009 2.05699 R5 2.83608 0.00003 -0.00003 0.00014 0.00011 2.83619 R6 2.09358 0.00001 -0.00007 0.00003 -0.00003 2.09355 R7 2.09835 0.00004 0.00003 0.00009 0.00012 2.09846 R8 2.90487 -0.00003 0.00000 -0.00010 -0.00010 2.90477 R9 2.08775 -0.00002 -0.00010 -0.00002 -0.00012 2.08763 R10 2.09200 0.00000 0.00003 -0.00001 0.00001 2.09201 R11 2.89999 -0.00001 0.00004 -0.00007 -0.00003 2.89996 R12 2.08749 0.00004 0.00006 0.00007 0.00012 2.08762 R13 2.09232 -0.00007 -0.00011 -0.00015 -0.00026 2.09207 R14 2.90476 0.00000 0.00014 -0.00014 0.00000 2.90476 R15 2.09853 0.00000 -0.00007 0.00002 -0.00005 2.09848 R16 2.09351 0.00002 0.00006 0.00002 0.00008 2.09359 A1 2.12344 -0.00001 0.00003 -0.00002 0.00000 2.12344 A2 2.00579 -0.00001 0.00005 -0.00002 0.00003 2.00582 A3 2.15385 0.00001 -0.00008 0.00003 -0.00003 2.15381 A4 2.12336 0.00000 0.00000 0.00002 0.00001 2.12337 A5 2.15393 -0.00002 0.00005 -0.00013 -0.00006 2.15387 A6 2.00578 0.00002 -0.00005 0.00011 0.00006 2.00583 A7 1.92032 0.00000 0.00015 0.00004 0.00019 1.92051 A8 1.89548 0.00001 0.00001 0.00005 0.00006 1.89553 A9 1.96392 0.00001 -0.00020 0.00002 -0.00017 1.96375 A10 1.84899 0.00000 0.00001 0.00004 0.00005 1.84903 A11 1.91458 -0.00001 0.00006 -0.00007 -0.00001 1.91457 A12 1.91695 -0.00001 -0.00001 -0.00008 -0.00010 1.91685 A13 1.92137 0.00000 0.00003 0.00007 0.00009 1.92146 A14 1.91183 0.00000 0.00005 -0.00004 0.00001 1.91184 A15 1.93546 -0.00001 -0.00018 -0.00006 -0.00023 1.93523 A16 1.85591 0.00000 0.00000 0.00006 0.00006 1.85598 A17 1.92457 0.00000 0.00005 0.00003 0.00008 1.92465 A18 1.91302 0.00000 0.00006 -0.00005 0.00000 1.91302 A19 1.92470 0.00000 -0.00004 -0.00005 -0.00009 1.92460 A20 1.91301 -0.00001 0.00005 -0.00011 -0.00006 1.91295 A21 1.93528 0.00000 -0.00003 -0.00003 -0.00005 1.93524 A22 1.85597 0.00000 -0.00002 0.00003 0.00001 1.85598 A23 1.92154 0.00000 0.00008 -0.00010 -0.00003 1.92151 A24 1.91167 0.00001 -0.00004 0.00027 0.00022 1.91190 A25 1.96356 0.00000 0.00014 0.00000 0.00016 1.96372 A26 1.89545 0.00001 0.00009 -0.00001 0.00007 1.89552 A27 1.92052 0.00001 -0.00008 0.00006 -0.00003 1.92050 A28 1.91699 -0.00001 -0.00019 0.00009 -0.00010 1.91689 A29 1.91465 0.00000 0.00004 -0.00009 -0.00006 1.91459 A30 1.84908 0.00000 -0.00001 -0.00005 -0.00005 1.84902 D1 0.00855 0.00000 -0.00013 0.00004 -0.00009 0.00845 D2 3.13259 0.00001 0.00020 0.00018 0.00038 3.13297 D3 3.13349 -0.00001 -0.00034 -0.00022 -0.00056 3.13293 D4 -0.02565 0.00000 -0.00001 -0.00008 -0.00009 -0.02573 D5 -0.73983 -0.00001 0.00101 -0.00022 0.00080 -0.73904 D6 1.27666 0.00000 0.00111 -0.00012 0.00099 1.27765 D7 -2.88051 0.00000 0.00097 -0.00018 0.00080 -2.87971 D8 2.41738 0.00000 0.00121 0.00002 0.00123 2.41862 D9 -1.84931 0.00001 0.00131 0.00012 0.00143 -1.84788 D10 0.27671 0.00001 0.00117 0.00006 0.00123 0.27794 D11 0.27883 -0.00001 -0.00104 0.00014 -0.00089 0.27793 D12 -1.84700 0.00000 -0.00095 0.00004 -0.00092 -1.84792 D13 2.41949 -0.00001 -0.00095 0.00007 -0.00088 2.41861 D14 -2.87923 0.00001 -0.00073 0.00027 -0.00046 -2.87969 D15 1.27812 0.00001 -0.00064 0.00017 -0.00048 1.27765 D16 -0.73857 0.00000 -0.00064 0.00020 -0.00044 -0.73901 D17 -2.90498 0.00000 -0.00119 -0.00014 -0.00133 -2.90630 D18 1.34337 -0.00001 -0.00123 -0.00023 -0.00146 1.34191 D19 -0.77034 -0.00001 -0.00122 -0.00009 -0.00132 -0.77166 D20 1.23431 0.00000 -0.00128 -0.00016 -0.00144 1.23287 D21 -0.80053 -0.00001 -0.00133 -0.00025 -0.00157 -0.80210 D22 -2.91424 -0.00001 -0.00132 -0.00011 -0.00143 -2.91567 D23 -0.79119 0.00000 -0.00132 -0.00012 -0.00143 -0.79262 D24 -2.82603 0.00000 -0.00136 -0.00021 -0.00157 -2.82760 D25 1.34344 0.00000 -0.00135 -0.00007 -0.00143 1.34202 D26 -3.11536 0.00000 0.00024 -0.00002 0.00022 -3.11514 D27 -1.07782 0.00000 0.00022 -0.00008 0.00015 -1.07767 D28 1.03488 0.00000 0.00018 0.00016 0.00035 1.03523 D29 -0.98259 0.00000 0.00019 0.00004 0.00024 -0.98236 D30 1.05495 0.00000 0.00018 -0.00001 0.00016 1.05511 D31 -3.11554 0.00000 0.00014 0.00023 0.00037 -3.11517 D32 1.05481 0.00000 0.00025 0.00010 0.00036 1.05517 D33 3.09236 0.00000 0.00024 0.00005 0.00028 3.09264 D34 -1.07814 0.00000 0.00020 0.00029 0.00049 -1.07764 D35 -0.77235 0.00000 0.00090 -0.00020 0.00070 -0.77165 D36 1.34119 0.00001 0.00097 -0.00014 0.00083 1.34202 D37 -2.91632 0.00000 0.00087 -0.00021 0.00067 -2.91565 D38 -2.90714 0.00000 0.00092 -0.00004 0.00088 -2.90627 D39 -0.79360 0.00001 0.00098 0.00001 0.00100 -0.79260 D40 1.23208 0.00000 0.00089 -0.00005 0.00084 1.23292 D41 1.34113 0.00000 0.00092 -0.00017 0.00075 1.34187 D42 -2.82851 0.00000 0.00099 -0.00012 0.00087 -2.82764 D43 -0.80283 -0.00001 0.00089 -0.00018 0.00071 -0.80213 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002264 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-7.126179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738824 1.854439 -0.192508 2 1 0 -3.736361 1.908247 -0.624722 3 6 0 -1.996670 2.949971 -0.001558 4 1 0 -2.362956 3.940995 -0.263411 5 6 0 -2.269154 0.469255 0.143955 6 1 0 -3.090650 -0.106323 0.614277 7 1 0 -2.026538 -0.061807 -0.800625 8 6 0 -1.042422 0.472437 1.070192 9 1 0 -0.585809 -0.533102 1.098693 10 1 0 -1.361010 0.699285 2.105850 11 6 0 -0.011664 1.511649 0.609165 12 1 0 0.876828 1.486623 1.265183 13 1 0 0.344457 1.255950 -0.407403 14 6 0 -0.622132 2.922332 0.600464 15 1 0 -0.681887 3.313336 1.638096 16 1 0 0.046364 3.615139 0.052258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088477 0.000000 3 C 1.336954 2.121331 0.000000 4 H 2.121325 2.479688 1.088513 0.000000 5 C 1.500844 2.194142 2.499875 3.496817 0.000000 6 H 2.149249 2.451643 3.304085 4.204837 1.107857 7 H 2.132876 2.614489 3.116121 4.052679 1.110460 8 C 2.526286 3.491646 2.863112 3.943755 1.537139 9 H 3.464538 4.342387 3.915722 5.003111 2.179426 10 H 2.918082 3.815744 3.148146 4.138354 2.174092 11 C 2.863143 3.943746 2.526262 3.491659 2.529678 12 H 3.915749 5.003101 3.464536 4.342435 3.491332 13 H 3.148172 4.138332 2.918097 3.815794 2.784573 14 C 2.499917 3.496837 1.500849 2.194179 2.989761 15 H 3.116165 4.052706 2.132874 2.614513 3.583389 16 H 3.304126 4.204853 2.149263 2.451663 3.907253 6 7 8 9 10 6 H 0.000000 7 H 1.770950 0.000000 8 C 2.176708 2.180335 0.000000 9 H 2.586702 2.430067 1.104725 0.000000 10 H 2.421869 3.077302 1.107044 1.770334 0.000000 11 C 3.478220 2.919416 1.534592 2.179515 2.172726 12 H 4.324585 3.885194 2.179476 2.499263 2.516852 13 H 3.834002 2.740935 2.172697 2.516828 3.087869 14 C 3.907240 3.583364 2.529679 3.491357 2.784612 15 H 4.306322 4.375733 2.919454 3.885264 2.741034 16 H 4.899592 4.306306 3.478250 4.324647 3.834077 11 12 13 14 15 11 C 0.000000 12 H 1.104719 0.000000 13 H 1.107074 1.770360 0.000000 14 C 1.537132 2.179448 2.174148 0.000000 15 H 2.180361 2.430132 3.077383 1.110466 0.000000 16 H 2.176736 2.586781 2.421966 1.107880 1.770965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.667083 -1.307035 0.043961 2 1 0 -1.236985 -2.233465 0.085460 3 6 0 0.666976 -1.307060 -0.043966 4 1 0 1.236807 -2.233577 -0.085435 5 6 0 -1.490492 -0.054210 0.114393 6 1 0 -2.394497 -0.158105 -0.517530 7 1 0 -1.858258 0.070031 1.154793 8 6 0 -0.700937 1.193814 -0.312034 9 1 0 -1.249400 2.107594 -0.021156 10 1 0 -0.616376 1.219319 -1.415548 11 6 0 0.701032 1.193762 0.312028 12 1 0 1.249504 2.107532 0.021153 13 1 0 0.616393 1.219301 1.415567 14 6 0 1.490503 -0.054306 -0.114393 15 1 0 1.858305 0.069874 -1.154795 16 1 0 2.394512 -0.158298 0.517550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112467 4.5413961 2.5447669 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4421737565 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zc2814\Desktop\execersice1\productoptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000005 0.000190 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618508140215E-02 A.U. after 8 cycles NFock= 7 Conv=0.58D-08 -V/T= 0.9997 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 0.000013053 -0.000010611 0.000003256 2 1 -0.000012992 0.000002087 -0.000005308 3 6 0.000003282 0.000014379 0.000000591 4 1 0.000002449 -0.000000724 0.000002083 5 6 -0.000008223 0.000007915 0.000002573 6 1 -0.000009794 -0.000007597 0.000002113 7 1 0.000001888 -0.000005892 -0.000010451 8 6 -0.000005140 -0.000005061 0.000010098 9 1 0.000004154 -0.000007638 0.000000766 10 1 -0.000002209 0.000001489 0.000004119 11 6 0.000012393 -0.000012504 -0.000013877 12 1 0.000010365 0.000004198 0.000004302 13 1 -0.000002110 0.000010215 0.000007431 14 6 -0.000009184 0.000007738 -0.000017420 15 1 0.000001390 0.000001006 0.000008047 16 1 0.000000678 0.000001001 0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017420 RMS 0.000007569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020906 RMS 0.000004885 Search for a local minimum. Step number 15 out of a maximum of 99 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 10 11 12 13 14 15 DE= -7.14D-08 DEPred=-7.13D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.07D-03 DXMaxT set to 1.98D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00120 0.00338 0.00891 0.01419 0.01671 Eigenvalues --- 0.02769 0.03301 0.03883 0.04123 0.04784 Eigenvalues --- 0.05100 0.05468 0.05722 0.06617 0.07877 Eigenvalues --- 0.08037 0.08852 0.09333 0.09643 0.11578 Eigenvalues --- 0.12117 0.15976 0.16080 0.17901 0.18942 Eigenvalues --- 0.21254 0.26255 0.27990 0.29668 0.30976 Eigenvalues --- 0.33228 0.33956 0.34943 0.37140 0.37212 Eigenvalues --- 0.37238 0.37246 0.37285 0.37989 0.38889 Eigenvalues --- 0.41090 0.59252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.82965576D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88864 0.13744 -0.01306 -0.02910 0.01609 Iteration 1 RMS(Cart)= 0.00005041 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 0.00001 0.00000 0.00004 0.00003 2.05696 R2 2.52648 0.00001 0.00001 0.00000 0.00001 2.52649 R3 2.83618 0.00000 0.00001 -0.00001 0.00000 2.83618 R4 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R5 2.83619 0.00000 -0.00004 0.00002 -0.00002 2.83617 R6 2.09355 0.00001 0.00000 0.00002 0.00002 2.09357 R7 2.09846 0.00001 0.00001 0.00003 0.00004 2.09850 R8 2.90477 0.00002 0.00003 0.00001 0.00004 2.90481 R9 2.08763 0.00001 0.00000 0.00002 0.00001 2.08764 R10 2.09201 0.00000 0.00002 0.00000 0.00001 2.09202 R11 2.89996 0.00002 0.00003 0.00003 0.00005 2.90001 R12 2.08762 0.00001 0.00000 0.00002 0.00003 2.08764 R13 2.09207 -0.00001 0.00000 -0.00004 -0.00003 2.09203 R14 2.90476 0.00001 0.00000 0.00005 0.00006 2.90481 R15 2.09848 0.00001 0.00000 0.00002 0.00002 2.09850 R16 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A1 2.12344 0.00000 0.00001 -0.00003 -0.00002 2.12342 A2 2.00582 0.00000 0.00000 0.00000 0.00000 2.00582 A3 2.15381 0.00001 -0.00001 0.00003 0.00002 2.15383 A4 2.12337 0.00000 0.00001 0.00001 0.00002 2.12339 A5 2.15387 0.00000 0.00002 -0.00002 0.00000 2.15386 A6 2.00583 0.00000 -0.00003 0.00002 -0.00001 2.00582 A7 1.92051 0.00000 0.00003 0.00000 0.00003 1.92054 A8 1.89553 0.00000 -0.00001 0.00000 -0.00001 1.89552 A9 1.96375 0.00000 -0.00003 0.00001 -0.00002 1.96373 A10 1.84903 0.00000 -0.00001 -0.00001 -0.00002 1.84902 A11 1.91457 0.00000 0.00002 0.00001 0.00003 1.91460 A12 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A13 1.92146 0.00000 0.00001 0.00001 0.00002 1.92148 A14 1.91184 0.00000 0.00001 -0.00002 -0.00001 1.91183 A15 1.93523 0.00000 -0.00002 0.00000 -0.00002 1.93521 A16 1.85598 0.00000 -0.00002 0.00002 0.00000 1.85598 A17 1.92465 0.00000 0.00001 0.00000 0.00001 1.92466 A18 1.91302 0.00000 0.00001 -0.00001 0.00000 1.91302 A19 1.92460 0.00000 0.00002 0.00003 0.00005 1.92465 A20 1.91295 0.00001 0.00001 0.00005 0.00006 1.91301 A21 1.93524 0.00000 0.00000 -0.00002 -0.00002 1.93522 A22 1.85598 0.00000 -0.00002 0.00001 -0.00001 1.85598 A23 1.92151 0.00000 0.00000 -0.00002 -0.00002 1.92149 A24 1.91190 0.00000 -0.00001 -0.00005 -0.00006 1.91183 A25 1.96372 0.00000 0.00001 0.00000 0.00002 1.96374 A26 1.89552 0.00000 0.00001 0.00001 0.00002 1.89553 A27 1.92050 0.00000 0.00000 0.00003 0.00002 1.92052 A28 1.91689 0.00000 -0.00001 -0.00004 -0.00006 1.91683 A29 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A30 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 D1 0.00845 0.00000 -0.00001 -0.00001 -0.00002 0.00843 D2 3.13297 0.00000 -0.00002 0.00000 -0.00002 3.13295 D3 3.13293 0.00000 -0.00003 0.00006 0.00003 3.13296 D4 -0.02573 0.00000 -0.00005 0.00007 0.00003 -0.02571 D5 -0.73904 0.00000 0.00014 -0.00001 0.00014 -0.73890 D6 1.27765 0.00000 0.00015 -0.00002 0.00013 1.27777 D7 -2.87971 0.00000 0.00011 -0.00002 0.00009 -2.87962 D8 2.41862 0.00000 0.00016 -0.00007 0.00009 2.41870 D9 -1.84788 0.00000 0.00017 -0.00009 0.00008 -1.84780 D10 0.27794 0.00000 0.00013 -0.00009 0.00004 0.27799 D11 0.27793 0.00000 -0.00006 0.00000 -0.00007 0.27786 D12 -1.84792 0.00000 -0.00006 0.00004 -0.00002 -1.84794 D13 2.41861 0.00000 -0.00006 0.00004 -0.00003 2.41859 D14 -2.87969 0.00000 -0.00008 0.00001 -0.00007 -2.87975 D15 1.27765 0.00000 -0.00008 0.00006 -0.00002 1.27763 D16 -0.73901 0.00000 -0.00007 0.00005 -0.00003 -0.73903 D17 -2.90630 0.00000 -0.00011 0.00004 -0.00008 -2.90638 D18 1.34191 0.00000 -0.00011 0.00002 -0.00009 1.34182 D19 -0.77166 0.00000 -0.00011 0.00004 -0.00007 -0.77173 D20 1.23287 0.00000 -0.00015 0.00003 -0.00012 1.23275 D21 -0.80210 0.00000 -0.00014 0.00001 -0.00013 -0.80223 D22 -2.91567 0.00000 -0.00014 0.00003 -0.00011 -2.91578 D23 -0.79262 0.00000 -0.00015 0.00004 -0.00011 -0.79274 D24 -2.82760 0.00000 -0.00014 0.00002 -0.00012 -2.82772 D25 1.34202 0.00000 -0.00014 0.00004 -0.00010 1.34192 D26 -3.11514 0.00000 0.00002 -0.00001 0.00001 -3.11513 D27 -1.07767 0.00000 0.00002 0.00005 0.00007 -1.07760 D28 1.03523 0.00000 0.00001 0.00000 0.00002 1.03525 D29 -0.98236 0.00000 0.00003 0.00000 0.00003 -0.98233 D30 1.05511 0.00000 0.00002 0.00006 0.00008 1.05520 D31 -3.11517 0.00000 0.00002 0.00002 0.00003 -3.11514 D32 1.05517 0.00000 0.00002 0.00002 0.00004 1.05521 D33 3.09264 0.00000 0.00001 0.00008 0.00009 3.09273 D34 -1.07764 0.00000 0.00001 0.00003 0.00004 -1.07760 D35 -0.77165 0.00000 0.00007 -0.00003 0.00004 -0.77161 D36 1.34202 0.00000 0.00009 -0.00005 0.00003 1.34205 D37 -2.91565 0.00000 0.00007 -0.00008 -0.00001 -2.91566 D38 -2.90627 0.00000 0.00005 -0.00004 0.00001 -2.90626 D39 -0.79260 0.00000 0.00006 -0.00006 0.00000 -0.79260 D40 1.23292 0.00000 0.00005 -0.00009 -0.00005 1.23287 D41 1.34187 0.00000 0.00008 -0.00002 0.00006 1.34193 D42 -2.82764 0.00000 0.00009 -0.00004 0.00005 -2.82759 D43 -0.80213 0.00000 0.00008 -0.00007 0.00001 -0.80212 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-4.378979D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.337 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5008 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(3,14) 1.5008 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1079 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1105 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5371 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1047 -DE/DX = 0.0 ! ! R10 R(8,10) 1.107 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5346 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5371 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6639 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.9252 -DE/DX = 0.0 ! ! A3 A(3,1,5) 123.4043 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6603 -DE/DX = 0.0 ! ! A5 A(1,3,14) 123.4075 -DE/DX = 0.0 ! ! A6 A(4,3,14) 114.9256 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.0371 -DE/DX = 0.0 ! ! A8 A(1,5,7) 108.606 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.5146 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9419 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.6966 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.8274 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.0916 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.5405 -DE/DX = 0.0 ! ! A15 A(5,8,11) 110.8804 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.3396 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.2744 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6081 -DE/DX = 0.0 ! ! A19 A(8,11,12) 110.2716 -DE/DX = 0.0 ! ! A20 A(8,11,13) 109.6041 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8809 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3401 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.0942 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.5436 -DE/DX = 0.0 ! ! A25 A(3,14,11) 112.5131 -DE/DX = 0.0 ! ! A26 A(3,14,15) 108.6052 -DE/DX = 0.0 ! ! A27 A(3,14,16) 110.0365 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.8296 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6981 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9412 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4844 -DE/DX = 0.0 ! ! D2 D(2,1,3,14) 179.506 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.5039 -DE/DX = 0.0 ! ! D4 D(5,1,3,14) -1.4745 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -42.3438 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 73.2038 -DE/DX = 0.0 ! ! D7 D(2,1,5,8) -164.9953 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 138.5765 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -105.8759 -DE/DX = 0.0 ! ! D10 D(3,1,5,8) 15.9249 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 15.9243 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -105.8779 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 138.5763 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -164.994 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 73.2038 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -42.3421 -DE/DX = 0.0 ! ! D17 D(1,5,8,9) -166.5189 -DE/DX = 0.0 ! ! D18 D(1,5,8,10) 76.8857 -DE/DX = 0.0 ! ! D19 D(1,5,8,11) -44.2129 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 70.6383 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -45.9572 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -167.0558 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -45.414 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -162.0095 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 76.8919 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -178.4843 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) -61.7459 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 59.3144 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -56.2848 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 60.4536 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -178.4861 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.457 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 177.1953 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -61.7443 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) -44.2123 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 76.8921 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -167.0544 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -166.5169 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -45.4126 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 70.641 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 76.8837 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -162.012 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -45.9584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738824 1.854439 -0.192508 2 1 0 -3.736361 1.908247 -0.624722 3 6 0 -1.996670 2.949971 -0.001558 4 1 0 -2.362956 3.940995 -0.263411 5 6 0 -2.269154 0.469255 0.143955 6 1 0 -3.090650 -0.106323 0.614277 7 1 0 -2.026538 -0.061807 -0.800625 8 6 0 -1.042422 0.472437 1.070192 9 1 0 -0.585809 -0.533102 1.098693 10 1 0 -1.361010 0.699285 2.105850 11 6 0 -0.011664 1.511649 0.609165 12 1 0 0.876828 1.486623 1.265183 13 1 0 0.344457 1.255950 -0.407403 14 6 0 -0.622132 2.922332 0.600464 15 1 0 -0.681887 3.313336 1.638096 16 1 0 0.046364 3.615139 0.052258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088477 0.000000 3 C 1.336954 2.121331 0.000000 4 H 2.121325 2.479688 1.088513 0.000000 5 C 1.500844 2.194142 2.499875 3.496817 0.000000 6 H 2.149249 2.451643 3.304085 4.204837 1.107857 7 H 2.132876 2.614489 3.116121 4.052679 1.110460 8 C 2.526286 3.491646 2.863112 3.943755 1.537139 9 H 3.464538 4.342387 3.915722 5.003111 2.179426 10 H 2.918082 3.815744 3.148146 4.138354 2.174092 11 C 2.863143 3.943746 2.526262 3.491659 2.529678 12 H 3.915749 5.003101 3.464536 4.342435 3.491332 13 H 3.148172 4.138332 2.918097 3.815794 2.784573 14 C 2.499917 3.496837 1.500849 2.194179 2.989761 15 H 3.116165 4.052706 2.132874 2.614513 3.583389 16 H 3.304126 4.204853 2.149263 2.451663 3.907253 6 7 8 9 10 6 H 0.000000 7 H 1.770950 0.000000 8 C 2.176708 2.180335 0.000000 9 H 2.586702 2.430067 1.104725 0.000000 10 H 2.421869 3.077302 1.107044 1.770334 0.000000 11 C 3.478220 2.919416 1.534592 2.179515 2.172726 12 H 4.324585 3.885194 2.179476 2.499263 2.516852 13 H 3.834002 2.740935 2.172697 2.516828 3.087869 14 C 3.907240 3.583364 2.529679 3.491357 2.784612 15 H 4.306322 4.375733 2.919454 3.885264 2.741034 16 H 4.899592 4.306306 3.478250 4.324647 3.834077 11 12 13 14 15 11 C 0.000000 12 H 1.104719 0.000000 13 H 1.107074 1.770360 0.000000 14 C 1.537132 2.179448 2.174148 0.000000 15 H 2.180361 2.430132 3.077383 1.110466 0.000000 16 H 2.176736 2.586781 2.421966 1.107880 1.770965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.667083 -1.307035 0.043961 2 1 0 -1.236985 -2.233465 0.085460 3 6 0 0.666976 -1.307060 -0.043966 4 1 0 1.236807 -2.233577 -0.085435 5 6 0 -1.490492 -0.054210 0.114393 6 1 0 -2.394497 -0.158105 -0.517530 7 1 0 -1.858258 0.070031 1.154793 8 6 0 -0.700937 1.193814 -0.312034 9 1 0 -1.249400 2.107594 -0.021156 10 1 0 -0.616376 1.219319 -1.415548 11 6 0 0.701032 1.193762 0.312028 12 1 0 1.249504 2.107532 0.021153 13 1 0 0.616393 1.219301 1.415567 14 6 0 1.490503 -0.054306 -0.114393 15 1 0 1.858305 0.069874 -1.154795 16 1 0 2.394512 -0.158298 0.517550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112467 4.5413961 2.5447669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07420 -0.94994 -0.94373 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55266 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156646 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156641 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867975 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256194 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867466 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860941 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867557 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245265 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867554 0.000000 0.000000 0.000000 14 C 0.000000 4.256184 0.000000 0.000000 15 H 0.000000 0.000000 0.860940 0.000000 16 H 0.000000 0.000000 0.000000 0.867464 Mulliken charges: 1 1 C -0.156646 2 H 0.132026 3 C -0.156641 4 H 0.132025 5 C -0.256194 6 H 0.132534 7 H 0.139059 8 C -0.245273 9 H 0.122037 10 H 0.132443 11 C -0.245265 12 H 0.122037 13 H 0.132446 14 C -0.256184 15 H 0.139060 16 H 0.132536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024619 3 C -0.024616 5 C 0.015400 8 C 0.009207 11 C 0.009217 14 C 0.015412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3718 Z= 0.0001 Tot= 0.3718 N-N= 1.464421737565D+02 E-N=-2.509590511441D+02 KE=-2.116781343953D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C6H10|ZC2814|03-Nov-2016| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-2.7388240214,1.8544390185,-0.1925083739|H,-3.7363607507, 1.9082472259,-0.624721692|C,-1.9966698499,2.9499710221,-0.0015583494|H ,-2.3629559503,3.9409951578,-0.2634111395|C,-2.2691542614,0.4692546249 ,0.1439545836|H,-3.0906495705,-0.1063228368,0.6142768228|H,-2.02653773 13,-0.061807467,-0.8006253425|C,-1.0424223207,0.4724369077,1.070192295 6|H,-0.5858085091,-0.5331017272,1.0986926512|H,-1.3610101669,0.6992852 018,2.1058501245|C,-0.0116640151,1.5116491729,0.6091645801|H,0.8768281 294,1.4866230095,1.2651833034|H,0.3444565064,1.2559499898,-0.407402690 9|C,-0.6221319383,2.9223321559,0.6004638137|H,-0.6818874919,3.31333641 83,1.6380959358|H,0.0463642818,3.6151389458,0.0522580974||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=5.763e-009|RMSF=7.569e-006|D ipole=0.1076832,-0.0824888,0.0547744|PG=C01 [X(C6H10)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 20:51:04 2016.