Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3788. 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 05-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- opti_anti_2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.35975 1.50342 0.01191 H -5.00126 1.63285 0.85845 H -4.77861 1.28717 -0.94866 C -3.01677 1.61338 0.15635 H -2.37526 1.48396 -0.69019 C -2.41393 1.92462 1.53885 H -3.0467 1.52293 2.3025 H -2.33408 2.98442 1.66275 C -1.01532 1.28867 1.64398 H -0.38255 1.69037 0.88033 H -1.09517 0.22887 1.52008 C -0.41249 1.59991 3.02648 C 0.9305 1.70987 3.17092 H -1.05399 1.72933 3.87302 H 1.34935 1.92612 4.13149 H 1.572 1.58045 2.32438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.359754 1.503418 0.011912 2 1 0 -5.001260 1.632845 0.858446 3 1 0 -4.778606 1.287169 -0.948661 4 6 0 -3.016767 1.613383 0.156347 5 1 0 -2.375262 1.483958 -0.690187 6 6 0 -2.413935 1.924619 1.538854 7 1 0 -3.046701 1.522927 2.302496 8 1 0 -2.334081 2.984418 1.662745 9 6 0 -1.015320 1.288673 1.643976 10 1 0 -0.382553 1.690366 0.880333 11 1 0 -1.095174 0.228874 1.520084 12 6 0 -0.412487 1.599909 3.026482 13 6 0 0.930500 1.709875 3.170917 14 1 0 -1.053993 1.729335 3.873016 15 1 0 1.349351 1.926121 4.131490 16 1 0 1.572005 1.580453 2.324383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.003658 3.096367 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619117 4.778395 2.732978 2.545589 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 C 6.165121 6.367042 7.052906 4.967682 5.087949 14 H 5.087949 4.967682 6.108749 4.204707 4.756972 15 H 7.052906 7.150461 7.985490 5.912915 6.108750 16 H 6.367042 6.734948 7.150460 5.075263 4.967681 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 4.075197 3.815302 2.509019 2.640315 14 H 2.708485 2.545589 2.845902 2.272510 3.067328 15 H 4.569911 4.778395 4.558768 3.490808 3.691219 16 H 4.077158 4.619116 4.203141 2.691159 2.432623 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959266 2.105120 1.070000 2.425200 0.000000 16 H 3.096369 2.105120 1.070000 3.052261 1.853294 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 -3.077006 0.156562 0.098496 2 1 0 -3.131918 1.219233 0.210815 3 1 0 -3.965228 -0.435667 0.170792 4 6 0 -1.882488 -0.439273 -0.135327 5 1 0 -1.827576 -1.501943 -0.247648 6 6 0 -0.604112 0.413094 -0.239379 7 1 0 -0.705598 1.284487 0.373219 8 1 0 -0.453883 0.707970 -1.256915 9 6 0 0.604112 -0.413094 0.239379 10 1 0 0.705598 -1.284487 -0.373219 11 1 0 0.453884 -0.707970 1.256915 12 6 0 1.882488 0.439273 0.135328 13 6 0 3.077006 -0.156562 -0.098496 14 1 0 1.827576 1.501943 0.247648 15 1 0 3.965229 0.435667 -0.170789 16 1 0 3.131917 -1.219232 -0.210820 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753046 1.3077883 1.2564107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458804804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599177130 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0097 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18607 -10.18607 -10.18075 -10.18055 -10.17196 Alpha occ. eigenvalues -- -10.17196 -0.80587 -0.76201 -0.70768 -0.62286 Alpha occ. eigenvalues -- -0.56725 -0.54899 -0.46907 -0.46063 -0.44177 Alpha occ. eigenvalues -- -0.40916 -0.39684 -0.37495 -0.35732 -0.34881 Alpha occ. eigenvalues -- -0.31846 -0.24830 -0.24577 Alpha virt. eigenvalues -- 0.01286 0.02505 0.11954 0.12011 0.12620 Alpha virt. eigenvalues -- 0.14373 0.15370 0.16414 0.18386 0.20397 Alpha virt. eigenvalues -- 0.20660 0.21263 0.25689 0.27770 0.30865 Alpha virt. eigenvalues -- 0.34836 0.35135 0.48764 0.52471 0.55100 Alpha virt. eigenvalues -- 0.55217 0.56669 0.58289 0.60430 0.61279 Alpha virt. eigenvalues -- 0.66264 0.67265 0.67594 0.67941 0.68919 Alpha virt. eigenvalues -- 0.75273 0.76727 0.80544 0.86024 0.86687 Alpha virt. eigenvalues -- 0.88862 0.89190 0.91815 0.92082 0.95239 Alpha virt. eigenvalues -- 0.95300 0.96747 0.97732 0.99877 1.11643 Alpha virt. eigenvalues -- 1.13356 1.15420 1.25436 1.26381 1.28132 Alpha virt. eigenvalues -- 1.38461 1.46087 1.48577 1.62678 1.66814 Alpha virt. eigenvalues -- 1.67992 1.70228 1.78093 1.85879 1.91936 Alpha virt. eigenvalues -- 1.92074 1.98354 1.99817 2.00055 2.05765 Alpha virt. eigenvalues -- 2.12046 2.14738 2.19318 2.22679 2.24856 Alpha virt. eigenvalues -- 2.30256 2.35778 2.43576 2.44578 2.53152 Alpha virt. eigenvalues -- 2.56854 2.60529 2.75291 2.77513 2.83231 Alpha virt. eigenvalues -- 2.90679 4.10790 4.11429 4.20351 4.26123 Alpha virt. eigenvalues -- 4.36672 4.53350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025697 0.371992 0.366151 0.665811 -0.047890 -0.033288 2 H 0.371992 0.571162 -0.042054 -0.035936 0.006091 -0.013363 3 H 0.366151 -0.042054 0.567926 -0.026203 -0.007368 0.004976 4 C 0.665811 -0.035936 -0.026203 4.818158 0.371782 0.377940 5 H -0.047890 0.006091 -0.007368 0.371782 0.596771 -0.055472 6 C -0.033288 -0.013363 0.004976 0.377940 -0.055472 5.031655 7 H -0.007286 0.005352 0.000090 -0.034870 0.004393 0.377802 8 H -0.003729 0.000691 -0.000198 -0.033956 0.001676 0.372405 9 C 0.001558 0.000262 -0.000160 -0.038625 -0.002554 0.362260 10 H 0.000159 0.000008 0.000007 -0.003074 0.003715 -0.037967 11 H 0.000419 0.000017 -0.000020 -0.000012 0.000289 -0.041513 12 C -0.000124 -0.000002 0.000002 0.003841 0.000162 -0.038625 13 C 0.000002 0.000000 0.000000 -0.000124 -0.000007 0.001558 14 H -0.000007 0.000001 0.000000 0.000162 0.000012 -0.002554 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000160 16 H 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000262 7 8 9 10 11 12 1 C -0.007286 -0.003729 0.001558 0.000159 0.000419 -0.000124 2 H 0.005352 0.000691 0.000262 0.000008 0.000017 -0.000002 3 H 0.000090 -0.000198 -0.000160 0.000007 -0.000020 0.000002 4 C -0.034870 -0.033956 -0.038625 -0.003074 -0.000012 0.003841 5 H 0.004393 0.001676 -0.002554 0.003715 0.000289 0.000162 6 C 0.377802 0.372405 0.362260 -0.037967 -0.041513 -0.038625 7 H 0.578381 -0.035329 -0.037967 0.005401 -0.005416 -0.003074 8 H -0.035329 0.577873 -0.041513 -0.005416 0.006194 -0.000012 9 C -0.037967 -0.041513 5.031655 0.377802 0.372405 0.377940 10 H 0.005401 -0.005416 0.377802 0.578381 -0.035329 -0.034870 11 H -0.005416 0.006194 0.372405 -0.035329 0.577873 -0.033956 12 C -0.003074 -0.000012 0.377940 -0.034870 -0.033956 4.818158 13 C 0.000159 0.000419 -0.033288 -0.007286 -0.003729 0.665810 14 H 0.003715 0.000289 -0.055472 0.004393 0.001676 0.371782 15 H 0.000007 -0.000020 0.004976 0.000090 -0.000198 -0.026203 16 H 0.000008 0.000017 -0.013363 0.005352 0.000691 -0.035936 13 14 15 16 1 C 0.000002 -0.000007 0.000000 0.000000 2 H 0.000000 0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000124 0.000162 0.000002 -0.000002 5 H -0.000007 0.000012 0.000000 0.000001 6 C 0.001558 -0.002554 -0.000160 0.000262 7 H 0.000159 0.003715 0.000007 0.000008 8 H 0.000419 0.000289 -0.000020 0.000017 9 C -0.033288 -0.055472 0.004976 -0.013363 10 H -0.007286 0.004393 0.000090 0.005352 11 H -0.003729 0.001676 -0.000198 0.000691 12 C 0.665810 0.371782 -0.026203 -0.035936 13 C 5.025697 -0.047890 0.366151 0.371992 14 H -0.047890 0.596771 -0.007368 0.006091 15 H 0.366151 -0.007368 0.567926 -0.042054 16 H 0.371992 0.006091 -0.042054 0.571162 Mulliken charges: 1 1 C -0.339463 2 H 0.135779 3 H 0.136851 4 C -0.064893 5 H 0.128401 6 C -0.305917 7 H 0.148633 8 H 0.160610 9 C -0.305917 10 H 0.148633 11 H 0.160610 12 C -0.064893 13 C -0.339463 14 H 0.128401 15 H 0.136851 16 H 0.135779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066833 4 C 0.063508 6 C 0.003326 9 C 0.003326 12 C 0.063508 13 C -0.066833 Electronic spatial extent (au): = 946.8094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9774 YY= -35.4603 ZZ= -40.3868 XY= 0.2367 XZ= -0.5396 YZ= 0.6577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7026 YY= 2.8146 ZZ= -2.1120 XY= 0.2367 XZ= -0.5396 YZ= 0.6577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.5925 YYYY= -109.2446 ZZZZ= -62.1266 XXXY= 11.8834 XXXZ= -13.8300 YYYX= -0.1158 YYYZ= 2.7415 ZZZX= 0.8053 ZZZY= -0.7731 XXYY= -192.6755 XXZZ= -221.7279 YYZZ= -29.9495 XXYZ= 2.7468 YYXZ= -0.6442 ZZXY= -1.0047 N-N= 2.109458804804D+02 E-N=-9.640083871996D+02 KE= 2.323538781417D+02 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 0.040560770 0.000762272 -0.003845151 2 1 -0.010477643 0.000335225 0.007121224 3 1 -0.009290793 -0.001967174 -0.008974928 4 6 -0.040727823 0.005146230 0.028895286 5 1 0.010430080 -0.000090600 -0.008784013 6 6 0.014469649 -0.022056092 -0.042351584 7 1 -0.011987121 -0.003439056 0.012443781 8 1 0.001442025 0.018876583 0.004540043 9 6 -0.014469667 0.022056235 0.042351568 10 1 0.011987124 0.003439052 -0.012443792 11 1 -0.001442007 -0.018876577 -0.004540023 12 6 0.040727804 -0.005146257 -0.028895293 13 6 -0.040560765 -0.000762129 0.003845103 14 1 -0.010430071 0.000090433 0.008784047 15 1 0.009290789 0.001967253 0.008974915 16 1 0.010477650 -0.000335398 -0.007121181 ------------------------------------------------------------------- Cartesian Forces: Max 0.042351584 RMS 0.018116405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019927709 RMS 0.008181449 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46492959D-02 EMin= 2.36824090D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04351789 RMS(Int)= 0.00118132 Iteration 2 RMS(Cart)= 0.00142670 RMS(Int)= 0.00015221 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00015221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 R2 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 R3 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R4 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R5 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R6 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R7 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R8 2.91018 0.00481 0.00000 0.01604 0.01604 2.92622 R9 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R10 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R11 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R12 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R13 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R14 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 R15 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 A1 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 A2 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A3 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A4 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A5 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A6 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A7 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A8 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A9 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A10 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A11 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A12 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A13 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A14 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A15 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A16 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A17 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A18 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A19 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A20 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A21 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A22 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A23 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A24 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 D1 -3.14159 -0.00035 0.00000 -0.00815 -0.00814 3.13345 D2 0.00000 -0.00040 0.00000 -0.00994 -0.00995 -0.00995 D3 0.00000 -0.00030 0.00000 -0.00689 -0.00688 -0.00688 D4 -3.14159 -0.00035 0.00000 -0.00868 -0.00869 3.13291 D5 0.52360 -0.00296 0.00000 -0.06768 -0.06755 0.45605 D6 -1.57080 0.00103 0.00000 -0.02357 -0.02351 -1.59430 D7 2.61799 -0.00032 0.00000 -0.04222 -0.04244 2.57556 D8 -2.61799 -0.00300 0.00000 -0.06947 -0.06932 -2.68732 D9 1.57080 0.00098 0.00000 -0.02536 -0.02528 1.54552 D10 -0.52360 -0.00037 0.00000 -0.04401 -0.04421 -0.56781 D11 1.04720 -0.00091 0.00000 -0.01427 -0.01451 1.03269 D12 -1.04720 0.00215 0.00000 0.02587 0.02571 -1.02149 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00305 0.00000 0.04014 0.04022 1.08742 D16 -1.04720 0.00091 0.00000 0.01427 0.01451 -1.03269 D17 -1.04720 -0.00305 0.00000 -0.04014 -0.04022 -1.08742 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00215 0.00000 -0.02587 -0.02571 1.02149 D20 -2.61799 0.00032 0.00000 0.04222 0.04244 -2.57556 D21 0.52360 0.00037 0.00000 0.04401 0.04421 0.56781 D22 -0.52360 0.00296 0.00000 0.06768 0.06755 -0.45605 D23 2.61799 0.00300 0.00000 0.06947 0.06932 2.68732 D24 1.57080 -0.00103 0.00000 0.02357 0.02351 1.59430 D25 -1.57080 -0.00098 0.00000 0.02536 0.02528 -1.54552 D26 -3.14159 0.00035 0.00000 0.00867 0.00868 -3.13291 D27 0.00000 0.00040 0.00000 0.00994 0.00995 0.00995 D28 0.00000 0.00030 0.00000 0.00688 0.00687 0.00688 D29 -3.14159 0.00035 0.00000 0.00815 0.00814 -3.13345 Item Value Threshold Converged? Maximum Force 0.019928 0.000450 NO RMS Force 0.008181 0.000300 NO Maximum Displacement 0.117368 0.001800 NO RMS Displacement 0.042924 0.001200 NO Predicted change in Energy=-7.921249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.378862 1.495282 -0.003395 2 1 0 -5.063368 1.591149 0.834710 3 1 0 -4.799021 1.287475 -0.983621 4 6 0 -3.060980 1.628447 0.172063 5 1 0 -2.397664 1.519948 -0.683588 6 6 0 -2.414058 1.930141 1.516568 7 1 0 -3.073171 1.562489 2.308001 8 1 0 -2.314447 3.015341 1.637375 9 6 0 -1.015196 1.283152 1.666261 10 1 0 -0.356083 1.650804 0.874828 11 1 0 -1.114808 0.197952 1.545454 12 6 0 -0.368274 1.584846 3.010766 13 6 0 0.949608 1.718011 3.186224 14 1 0 -1.031591 1.693344 3.866418 15 1 0 1.369766 1.925817 4.166450 16 1 0 1.634113 1.622145 2.348119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086351 0.000000 3 H 1.086536 1.862371 0.000000 4 C 1.336163 2.109514 2.114865 0.000000 5 H 2.094856 3.068595 2.431168 1.088072 0.000000 6 C 2.521873 2.756572 3.514543 1.522242 2.238128 7 H 2.655540 2.476346 3.726790 2.136990 3.067202 8 H 3.043767 3.198306 4.003529 2.151261 2.762245 9 C 3.761250 4.144157 4.619439 2.556773 2.736618 10 H 4.120463 4.707834 4.829652 2.794789 2.571738 11 H 3.838756 4.247032 4.599642 2.778508 2.891717 12 C 5.017769 5.174859 5.972861 3.912901 4.215553 13 C 6.214167 6.457677 7.114752 5.017769 5.120440 14 H 5.120440 5.045486 6.154765 4.215553 4.753817 15 H 7.114752 7.252428 8.061305 5.972861 6.154765 16 H 6.457677 6.866413 7.252428 5.174859 5.045485 6 7 8 9 10 6 C 0.000000 7 H 1.093601 0.000000 8 H 1.096438 1.770927 0.000000 9 C 1.548489 2.173734 2.165494 0.000000 10 H 2.173734 3.073166 2.505719 1.093601 0.000000 11 H 2.165494 2.505719 3.063538 1.096438 1.770927 12 C 2.556773 2.794789 2.778508 1.522242 2.136990 13 C 3.761250 4.120463 3.838757 2.521873 2.655540 14 H 2.736619 2.571738 2.891717 2.238128 3.067202 15 H 4.619440 4.829652 4.599643 3.514543 3.726790 16 H 4.144157 4.707834 4.247032 2.756572 2.476346 11 12 13 14 15 11 H 0.000000 12 C 2.151261 0.000000 13 C 3.043767 1.336163 0.000000 14 H 2.762244 1.088072 2.094856 0.000000 15 H 4.003529 2.114865 1.086536 2.431168 0.000000 16 H 3.198306 2.109514 1.086351 3.068595 1.862371 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 -3.102105 0.142392 0.103139 2 1 0 -3.201824 1.215255 0.241631 3 1 0 -4.000091 -0.465781 0.168752 4 6 0 -1.908539 -0.407296 -0.138885 5 1 0 -1.836360 -1.485504 -0.266000 6 6 0 -0.617990 0.391894 -0.252907 7 1 0 -0.728854 1.312721 0.326532 8 1 0 -0.453431 0.670218 -1.300586 9 6 0 0.617990 -0.391894 0.252907 10 1 0 0.728854 -1.312721 -0.326532 11 1 0 0.453431 -0.670218 1.300586 12 6 0 1.908539 0.407296 0.138885 13 6 0 3.102105 -0.142392 -0.103139 14 1 0 1.836360 1.485504 0.266000 15 1 0 4.000092 0.465781 -0.168750 16 1 0 3.201824 -1.215255 -0.241631 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0112629 1.2796717 1.2352097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0084466486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004147 0.000013 -0.000637 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607893516 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 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 0.006856333 -0.000836889 -0.001276195 2 1 -0.002590254 -0.000542270 -0.000511693 3 1 -0.001802234 0.000377416 0.000723004 4 6 -0.003736448 0.000934700 0.008009927 5 1 0.001874286 0.001258807 -0.001183481 6 6 0.004381000 -0.006292051 -0.010996771 7 1 -0.001167830 0.002059142 0.003075266 8 1 0.000087793 0.001910005 0.001505449 9 6 -0.004380996 0.006292064 0.010996759 10 1 0.001167825 -0.002059140 -0.003075256 11 1 -0.000087804 -0.001910013 -0.001505464 12 6 0.003736456 -0.000934681 -0.008009918 13 6 -0.006856334 0.000836900 0.001276198 14 1 -0.001874282 -0.001258839 0.001183486 15 1 0.001802231 -0.000377382 -0.000723010 16 1 0.002590257 0.000542233 0.000511699 ------------------------------------------------------------------- Cartesian Forces: Max 0.010996771 RMS 0.003800789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577980 RMS 0.001793188 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.72D-03 DEPred=-7.92D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5440D-01 Trust test= 1.10D+00 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01238 0.01238 Eigenvalues --- 0.02676 0.02681 0.02681 0.02682 0.03959 Eigenvalues --- 0.03961 0.05164 0.05307 0.09215 0.09248 Eigenvalues --- 0.12767 0.12824 0.14996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20444 0.21994 Eigenvalues --- 0.22000 0.22753 0.27426 0.28519 0.28873 Eigenvalues --- 0.36875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38616 Eigenvalues --- 0.53880 0.53930 RFO step: Lambda=-2.78242989D-03 EMin= 2.33644257D-03 Quartic linear search produced a step of 0.26061. Iteration 1 RMS(Cart)= 0.10084300 RMS(Int)= 0.00422944 Iteration 2 RMS(Cart)= 0.00526488 RMS(Int)= 0.00007132 Iteration 3 RMS(Cart)= 0.00001501 RMS(Int)= 0.00007019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05291 0.00119 0.00805 -0.00182 0.00623 2.05914 R2 2.05326 -0.00003 0.00814 -0.00589 0.00226 2.05551 R3 2.52498 -0.00219 -0.00938 0.00164 -0.00774 2.51724 R4 2.05616 0.00195 0.00890 0.00009 0.00899 2.06514 R5 2.87662 -0.00558 -0.00875 -0.01768 -0.02643 2.85019 R6 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 R7 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R8 2.92622 -0.00394 0.00418 -0.01989 -0.01571 2.91051 R9 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 R10 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R11 2.87662 -0.00558 -0.00875 -0.01768 -0.02643 2.85019 R12 2.52498 -0.00219 -0.00938 0.00164 -0.00774 2.51724 R13 2.05616 0.00195 0.00890 0.00009 0.00899 2.06514 R14 2.05326 -0.00003 0.00814 -0.00589 0.00226 2.05551 R15 2.05291 0.00119 0.00805 -0.00182 0.00623 2.05914 A1 2.05921 -0.00297 -0.00917 -0.01590 -0.02507 2.03414 A2 2.10758 0.00197 0.00344 0.01243 0.01586 2.12344 A3 2.11640 0.00101 0.00573 0.00348 0.00921 2.12561 A4 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A5 2.15904 0.00397 0.01685 0.00989 0.02670 2.18574 A6 2.04346 -0.00301 -0.01327 -0.00921 -0.02252 2.02094 A7 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 A8 1.90931 0.00026 -0.00035 0.00357 0.00319 1.91250 A9 1.96762 -0.00024 0.01485 -0.00664 0.00805 1.97567 A10 1.88363 -0.00126 -0.00704 -0.02019 -0.02730 1.85633 A11 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 A12 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A13 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 A14 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A15 1.96762 -0.00024 0.01485 -0.00664 0.00805 1.97567 A16 1.88363 -0.00126 -0.00704 -0.02019 -0.02730 1.85633 A17 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 A18 1.90931 0.00026 -0.00035 0.00358 0.00319 1.91250 A19 2.15904 0.00397 0.01685 0.00989 0.02670 2.18574 A20 2.04346 -0.00301 -0.01327 -0.00921 -0.02252 2.02094 A21 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A22 2.11640 0.00101 0.00573 0.00348 0.00921 2.12561 A23 2.10758 0.00197 0.00344 0.01243 0.01586 2.12344 A24 2.05921 -0.00297 -0.00917 -0.01590 -0.02507 2.03414 D1 3.13345 -0.00011 -0.00212 0.00119 -0.00088 3.13257 D2 -0.00995 -0.00031 -0.00259 -0.01485 -0.01749 -0.02744 D3 -0.00688 -0.00023 -0.00179 -0.00423 -0.00598 -0.01285 D4 3.13291 -0.00044 -0.00226 -0.02028 -0.02259 3.11032 D5 0.45605 -0.00110 -0.01760 -0.17491 -0.19258 0.26347 D6 -1.59430 -0.00039 -0.00613 -0.16483 -0.17094 -1.76524 D7 2.57556 -0.00066 -0.01106 -0.16391 -0.17501 2.40055 D8 -2.68732 -0.00129 -0.01807 -0.19063 -0.20870 -2.89602 D9 1.54552 -0.00058 -0.00659 -0.18055 -0.18706 1.35845 D10 -0.56781 -0.00086 -0.01152 -0.17963 -0.19113 -0.75894 D11 1.03269 -0.00117 -0.00378 -0.02290 -0.02673 1.00596 D12 -1.02149 0.00031 0.00670 0.00073 0.00736 -1.01413 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.08742 0.00149 0.01048 0.02362 0.03409 1.12150 D16 -1.03269 0.00117 0.00378 0.02290 0.02673 -1.00596 D17 -1.08742 -0.00149 -0.01048 -0.02362 -0.03409 -1.12150 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.02149 -0.00031 -0.00670 -0.00073 -0.00736 1.01413 D20 -2.57556 0.00066 0.01106 0.16391 0.17501 -2.40055 D21 0.56781 0.00086 0.01152 0.17963 0.19113 0.75894 D22 -0.45605 0.00110 0.01760 0.17491 0.19258 -0.26347 D23 2.68732 0.00129 0.01807 0.19063 0.20870 2.89602 D24 1.59430 0.00039 0.00613 0.16483 0.17094 1.76524 D25 -1.54552 0.00058 0.00659 0.18055 0.18706 -1.35845 D26 -3.13291 0.00044 0.00226 0.02028 0.02258 -3.11032 D27 0.00995 0.00031 0.00259 0.01485 0.01749 0.02744 D28 0.00688 0.00023 0.00179 0.00423 0.00598 0.01285 D29 -3.13345 0.00011 0.00212 -0.00119 0.00088 -3.13257 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.300372 0.001800 NO RMS Displacement 0.101544 0.001200 NO Predicted change in Energy=-2.110772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352932 1.456128 0.011940 2 1 0 -5.045387 1.449764 0.853251 3 1 0 -4.780828 1.273536 -0.971280 4 6 0 -3.050646 1.680321 0.179849 5 1 0 -2.394531 1.668253 -0.694015 6 6 0 -2.382084 1.979308 1.498360 7 1 0 -3.064801 1.721439 2.320432 8 1 0 -2.193414 3.062017 1.579603 9 6 0 -1.047170 1.233985 1.684469 10 1 0 -0.364454 1.491854 0.862398 11 1 0 -1.235841 0.151276 1.603226 12 6 0 -0.378609 1.532972 3.002980 13 6 0 0.923678 1.757165 3.170889 14 1 0 -1.034724 1.545040 3.876844 15 1 0 1.351574 1.939757 4.154109 16 1 0 1.616133 1.763529 2.329579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089650 0.000000 3 H 1.087730 1.852015 0.000000 4 C 1.332068 2.117928 2.117570 0.000000 5 H 2.092536 3.077143 2.434562 1.092827 0.000000 6 C 2.523371 2.791015 3.514429 1.508257 2.214367 7 H 2.656841 2.479748 3.739082 2.141024 3.088524 8 H 3.114477 3.355696 4.049739 2.145517 2.674391 9 C 3.711437 4.089404 4.582005 2.544997 2.767879 10 H 4.078298 4.681131 4.786899 2.777952 2.564127 11 H 3.735116 4.094042 4.522663 2.767218 2.986820 12 C 4.974683 5.138782 5.936462 3.889931 4.213076 13 C 6.157288 6.410591 7.066318 4.974683 5.094693 14 H 5.094693 5.023606 6.132807 4.213076 4.770431 15 H 7.066318 7.215044 8.019964 5.936462 6.132807 16 H 6.410591 6.830361 7.215045 5.138782 5.023606 6 7 8 9 10 6 C 0.000000 7 H 1.099272 0.000000 8 H 1.102024 1.762183 0.000000 9 C 1.540175 2.170920 2.160225 0.000000 10 H 2.170920 3.077409 2.514933 1.099272 0.000000 11 H 2.160225 2.514933 3.064297 1.102024 1.762183 12 C 2.544997 2.777952 2.767218 1.508257 2.141024 13 C 3.711437 4.078298 3.735116 2.523371 2.656841 14 H 2.767879 2.564127 2.986821 2.214367 3.088524 15 H 4.582005 4.786899 4.522664 3.514429 3.739082 16 H 4.089404 4.681131 4.094042 2.791015 2.479748 11 12 13 14 15 11 H 0.000000 12 C 2.145517 0.000000 13 C 3.114477 1.332068 0.000000 14 H 2.674391 1.092827 2.092536 0.000000 15 H 4.049739 2.117570 1.087730 2.434562 0.000000 16 H 3.355696 2.117928 1.089650 3.077143 1.852015 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 -3.072293 0.150294 0.128365 2 1 0 -3.175219 1.221709 0.298107 3 1 0 -3.979916 -0.443903 0.207782 4 6 0 -1.895915 -0.401314 -0.165355 5 1 0 -1.841598 -1.481977 -0.318613 6 6 0 -0.599459 0.351142 -0.332239 7 1 0 -0.708894 1.363170 0.082758 8 1 0 -0.381271 0.477488 -1.405033 9 6 0 0.599459 -0.351142 0.332239 10 1 0 0.708894 -1.363170 -0.082758 11 1 0 0.381271 -0.477488 1.405033 12 6 0 1.895915 0.401314 0.165355 13 6 0 3.072293 -0.150294 -0.128365 14 1 0 1.841598 1.481977 0.318613 15 1 0 3.979916 0.443903 -0.207782 16 1 0 3.175219 -1.221709 -0.298106 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3371040 1.2959290 1.2595397 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6865661240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 0.032406 0.000917 0.001142 Ang= 3.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610329569 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0103 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 -0.001722752 -0.001261922 -0.000048129 2 1 0.000314449 0.000108720 -0.000742069 3 1 0.000168992 -0.000230072 0.000684934 4 6 0.002237670 0.001294338 0.000474170 5 1 -0.000469698 0.000954204 0.000360801 6 6 -0.001439384 0.000026904 0.000108757 7 1 0.000126045 0.001085432 -0.000333703 8 1 0.000303854 -0.000788504 -0.000451166 9 6 0.001439395 -0.000026929 -0.000108751 10 1 -0.000126046 -0.001085430 0.000333706 11 1 -0.000303861 0.000788505 0.000451160 12 6 -0.002237669 -0.001294327 -0.000474171 13 6 0.001722751 0.001261910 0.000048132 14 1 0.000469695 -0.000954188 -0.000360803 15 1 -0.000168991 0.000230059 -0.000684933 16 1 -0.000314451 -0.000108700 0.000742067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237670 RMS 0.000872033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001459703 RMS 0.000529483 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.44D-03 DEPred=-2.11D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 8.4853D-01 1.9870D+00 Trust test= 1.15D+00 RLast= 6.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00237 0.00237 0.01249 0.01281 Eigenvalues --- 0.02681 0.02681 0.02681 0.02746 0.03816 Eigenvalues --- 0.03847 0.05270 0.05279 0.09318 0.09393 Eigenvalues --- 0.12853 0.12910 0.15276 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.20647 0.21942 Eigenvalues --- 0.22000 0.22718 0.27268 0.28519 0.29765 Eigenvalues --- 0.37113 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.39152 Eigenvalues --- 0.53930 0.54821 RFO step: Lambda=-9.75275070D-04 EMin= 1.55557614D-03 Quartic linear search produced a step of 0.55697. Iteration 1 RMS(Cart)= 0.10806180 RMS(Int)= 0.01388135 Iteration 2 RMS(Cart)= 0.01845430 RMS(Int)= 0.00013440 Iteration 3 RMS(Cart)= 0.00017336 RMS(Int)= 0.00004180 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 -0.00077 0.00347 -0.00401 -0.00054 2.05860 R2 2.05551 -0.00065 0.00126 -0.00214 -0.00088 2.05463 R3 2.51724 0.00146 -0.00431 0.00527 0.00096 2.51821 R4 2.06514 -0.00058 0.00501 -0.00413 0.00087 2.06602 R5 2.85019 -0.00105 -0.01472 0.00287 -0.01185 2.83834 R6 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 R7 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R8 2.91051 0.00099 -0.00875 0.01094 0.00218 2.91269 R9 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 R10 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R11 2.85019 -0.00105 -0.01472 0.00287 -0.01185 2.83834 R12 2.51724 0.00146 -0.00431 0.00527 0.00096 2.51821 R13 2.06514 -0.00058 0.00501 -0.00413 0.00087 2.06602 R14 2.05551 -0.00065 0.00126 -0.00214 -0.00088 2.05463 R15 2.05914 -0.00077 0.00347 -0.00401 -0.00054 2.05860 A1 2.03414 -0.00024 -0.01396 0.00538 -0.00859 2.02555 A2 2.12344 0.00018 0.00883 -0.00355 0.00527 2.12871 A3 2.12561 0.00007 0.00513 -0.00180 0.00332 2.12893 A4 2.07637 -0.00008 -0.00241 0.00080 -0.00169 2.07467 A5 2.18574 0.00026 0.01487 -0.00524 0.00954 2.19528 A6 2.02094 -0.00018 -0.01254 0.00491 -0.00772 2.01322 A7 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 A8 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A9 1.97567 -0.00046 0.00448 -0.00343 0.00099 1.97665 A10 1.85633 -0.00018 -0.01521 0.00660 -0.00861 1.84772 A11 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 A12 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A13 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 A14 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A15 1.97567 -0.00046 0.00448 -0.00343 0.00099 1.97665 A16 1.85633 -0.00018 -0.01521 0.00660 -0.00861 1.84772 A17 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 A18 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A19 2.18574 0.00026 0.01487 -0.00524 0.00954 2.19528 A20 2.02094 -0.00018 -0.01254 0.00491 -0.00772 2.01322 A21 2.07637 -0.00008 -0.00241 0.00080 -0.00169 2.07467 A22 2.12561 0.00007 0.00513 -0.00180 0.00332 2.12893 A23 2.12344 0.00018 0.00883 -0.00355 0.00527 2.12871 A24 2.03414 -0.00024 -0.01396 0.00538 -0.00859 2.02555 D1 3.13257 0.00001 -0.00049 -0.00632 -0.00681 3.12576 D2 -0.02744 0.00024 -0.00974 0.02529 0.01554 -0.01190 D3 -0.01285 0.00018 -0.00333 0.00421 0.00089 -0.01197 D4 3.11032 0.00040 -0.01258 0.03582 0.02324 3.13356 D5 0.26347 -0.00085 -0.10726 -0.14002 -0.24734 0.01613 D6 -1.76524 -0.00075 -0.09521 -0.14392 -0.23911 -2.00435 D7 2.40055 -0.00067 -0.09747 -0.13879 -0.23623 2.16432 D8 -2.89602 -0.00062 -0.11624 -0.10934 -0.22563 -3.12165 D9 1.35845 -0.00052 -0.10419 -0.11323 -0.21740 1.14105 D10 -0.75894 -0.00044 -0.10645 -0.10811 -0.21452 -0.97346 D11 1.00596 -0.00021 -0.01489 0.00217 -0.01272 0.99324 D12 -1.01413 -0.00024 0.00410 -0.00821 -0.00413 -1.01826 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12150 -0.00004 0.01898 -0.01038 0.00859 1.13010 D16 -1.00596 0.00021 0.01489 -0.00217 0.01272 -0.99324 D17 -1.12150 0.00004 -0.01898 0.01038 -0.00859 -1.13010 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01413 0.00024 -0.00410 0.00821 0.00413 1.01826 D20 -2.40055 0.00067 0.09747 0.13879 0.23623 -2.16432 D21 0.75894 0.00044 0.10645 0.10811 0.21452 0.97346 D22 -0.26347 0.00085 0.10726 0.14002 0.24734 -0.01613 D23 2.89602 0.00062 0.11624 0.10934 0.22563 3.12165 D24 1.76524 0.00075 0.09521 0.14392 0.23911 2.00435 D25 -1.35845 0.00052 0.10419 0.11323 0.21740 -1.14105 D26 -3.11032 -0.00040 0.01258 -0.03582 -0.02324 -3.13356 D27 0.02744 -0.00024 0.00974 -0.02529 -0.01554 0.01190 D28 0.01285 -0.00018 0.00333 -0.00421 -0.00089 0.01197 D29 -3.13257 -0.00001 0.00049 0.00632 0.00681 -3.12576 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.350577 0.001800 NO RMS Displacement 0.125094 0.001200 NO Predicted change in Energy=-1.341686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.311486 1.414501 0.032601 2 1 0 -4.975923 1.293610 0.887368 3 1 0 -4.752232 1.232090 -0.944440 4 6 0 -3.032883 1.761270 0.176431 5 1 0 -2.407484 1.853770 -0.715533 6 6 0 -2.340396 2.042270 1.479299 7 1 0 -3.044703 1.903394 2.312922 8 1 0 -2.039129 3.102392 1.512625 9 6 0 -1.088858 1.171023 1.703530 10 1 0 -0.384552 1.309898 0.869907 11 1 0 -1.390126 0.110901 1.670204 12 6 0 -0.396372 1.452023 3.006399 13 6 0 0.882232 1.798792 3.150228 14 1 0 -1.021770 1.359523 3.898363 15 1 0 1.322977 1.981203 4.127269 16 1 0 1.546668 1.919682 2.295461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089365 0.000000 3 H 1.087262 1.846441 0.000000 4 C 1.332578 2.121212 2.119562 0.000000 5 H 2.092340 3.078952 2.436539 1.093288 0.000000 6 C 2.524327 2.803011 3.513951 1.501987 2.203934 7 H 2.653982 2.476621 3.738544 2.141246 3.095166 8 H 3.194222 3.505338 4.110489 2.138123 2.580587 9 C 3.638216 3.973716 4.520595 2.541585 2.838448 10 H 4.016571 4.591433 4.730173 2.774581 2.627104 11 H 3.593809 3.856109 4.404224 2.766537 3.124797 12 C 4.916605 5.048532 5.884812 3.880147 4.249559 13 C 6.069760 6.300295 6.988179 4.916605 5.076354 14 H 5.076354 4.970489 6.114354 4.249559 4.842780 15 H 6.988179 7.116592 7.949313 5.884812 6.114354 16 H 6.300295 6.702155 7.116592 5.048531 4.970488 6 7 8 9 10 6 C 0.000000 7 H 1.100118 0.000000 8 H 1.102601 1.757626 0.000000 9 C 1.541331 2.175559 2.160936 0.000000 10 H 2.175559 3.083980 2.522646 1.100118 0.000000 11 H 2.160936 2.522646 3.065135 1.102601 1.757626 12 C 2.541585 2.774581 2.766537 1.501987 2.141246 13 C 3.638216 4.016571 3.593809 2.524327 2.653982 14 H 2.838448 2.627104 3.124797 2.203934 3.095166 15 H 4.520595 4.730173 4.404224 3.513951 3.738544 16 H 3.973716 4.591433 3.856109 2.803011 2.476621 11 12 13 14 15 11 H 0.000000 12 C 2.138123 0.000000 13 C 3.194222 1.332578 0.000000 14 H 2.580587 1.093288 2.092340 0.000000 15 H 4.110489 2.119562 1.087262 2.436539 0.000000 16 H 3.505338 2.121212 1.089365 3.078952 1.846441 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 -3.025799 0.181211 0.149006 2 1 0 -3.092343 1.260829 0.278287 3 1 0 -3.944342 -0.376924 0.313024 4 6 0 -1.884854 -0.420184 -0.186157 5 1 0 -1.871954 -1.508650 -0.287914 6 6 0 -0.573034 0.265169 -0.441862 7 1 0 -0.684681 1.349738 -0.295216 8 1 0 -0.290057 0.131481 -1.499114 9 6 0 0.573034 -0.265169 0.441862 10 1 0 0.684681 -1.349738 0.295216 11 1 0 0.290057 -0.131481 1.499114 12 6 0 1.884855 0.420184 0.186157 13 6 0 3.025799 -0.181211 -0.149006 14 1 0 1.871954 1.508650 0.287914 15 1 0 3.944342 0.376924 -0.313025 16 1 0 3.092343 -1.260829 -0.278287 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9805799 1.3196489 1.2951853 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2441135923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997516 0.070393 0.001136 0.002253 Ang= 8.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611506308 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0103 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 -0.001764298 -0.001278552 0.000463811 2 1 0.000675934 0.000672882 -0.000010592 3 1 0.000589300 0.000039573 -0.000001306 4 6 0.001614561 -0.000169988 -0.002224861 5 1 -0.000785898 0.000422131 0.000380573 6 6 -0.002471664 0.003456994 0.003175042 7 1 0.000523653 -0.000429712 -0.000929329 8 1 0.000511581 -0.001405294 -0.000446844 9 6 0.002471664 -0.003456992 -0.003175041 10 1 -0.000523652 0.000429711 0.000929325 11 1 -0.000511575 0.001405298 0.000446851 12 6 -0.001614568 0.000169980 0.002224859 13 6 0.001764300 0.001278547 -0.000463812 14 1 0.000785896 -0.000422126 -0.000380573 15 1 -0.000589300 -0.000039576 0.000001306 16 1 -0.000675936 -0.000672875 0.000010592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456994 RMS 0.001394141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575403 RMS 0.000592895 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.34D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.4000D+00 Trust test= 8.77D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01252 0.01286 Eigenvalues --- 0.02681 0.02681 0.02704 0.02720 0.03807 Eigenvalues --- 0.03817 0.05267 0.05390 0.09344 0.09488 Eigenvalues --- 0.12873 0.12964 0.15671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21062 0.21924 Eigenvalues --- 0.22000 0.22724 0.27449 0.28519 0.29758 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37263 0.38758 Eigenvalues --- 0.53930 0.54473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.29218382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26285 -0.26285 Iteration 1 RMS(Cart)= 0.04987839 RMS(Int)= 0.00087999 Iteration 2 RMS(Cart)= 0.00120569 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 -0.00050 -0.00014 -0.00119 -0.00133 2.05727 R2 2.05463 -0.00024 -0.00023 -0.00041 -0.00065 2.05398 R3 2.51821 0.00058 0.00025 0.00071 0.00096 2.51917 R4 2.06602 -0.00072 0.00023 -0.00214 -0.00191 2.06410 R5 2.83834 0.00112 -0.00311 0.00633 0.00321 2.84156 R6 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 R7 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R8 2.91269 0.00158 0.00057 0.00592 0.00650 2.91919 R9 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 R10 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R11 2.83834 0.00112 -0.00311 0.00633 0.00321 2.84156 R12 2.51821 0.00058 0.00025 0.00071 0.00096 2.51917 R13 2.06602 -0.00072 0.00023 -0.00214 -0.00191 2.06410 R14 2.05463 -0.00024 -0.00023 -0.00041 -0.00065 2.05398 R15 2.05860 -0.00050 -0.00014 -0.00119 -0.00133 2.05727 A1 2.02555 0.00081 -0.00226 0.00705 0.00476 2.03031 A2 2.12871 -0.00054 0.00139 -0.00470 -0.00334 2.12536 A3 2.12893 -0.00027 0.00087 -0.00230 -0.00146 2.12747 A4 2.07467 0.00030 -0.00045 0.00125 0.00078 2.07546 A5 2.19528 -0.00119 0.00251 -0.00748 -0.00499 2.19030 A6 2.01322 0.00090 -0.00203 0.00625 0.00420 2.01743 A7 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 A8 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A9 1.97665 -0.00081 0.00026 -0.00657 -0.00633 1.97032 A10 1.84772 0.00036 -0.00226 0.01091 0.00865 1.85637 A11 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 A12 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A13 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 A14 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A15 1.97665 -0.00081 0.00026 -0.00657 -0.00633 1.97032 A16 1.84772 0.00036 -0.00226 0.01091 0.00865 1.85637 A17 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 A18 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A19 2.19528 -0.00119 0.00251 -0.00748 -0.00499 2.19030 A20 2.01322 0.00090 -0.00203 0.00625 0.00420 2.01743 A21 2.07467 0.00030 -0.00045 0.00125 0.00078 2.07546 A22 2.12893 -0.00027 0.00087 -0.00230 -0.00146 2.12747 A23 2.12871 -0.00054 0.00139 -0.00470 -0.00334 2.12536 A24 2.02555 0.00081 -0.00226 0.00705 0.00476 2.03031 D1 3.12576 0.00042 -0.00179 0.02093 0.01914 -3.13829 D2 -0.01190 0.00042 0.00409 0.01471 0.01880 0.00689 D3 -0.01197 0.00010 0.00023 0.00410 0.00433 -0.00764 D4 3.13356 0.00010 0.00611 -0.00213 0.00398 3.13754 D5 0.01613 0.00018 -0.06501 -0.02297 -0.08799 -0.07186 D6 -2.00435 -0.00059 -0.06285 -0.03750 -0.10035 -2.10471 D7 2.16432 -0.00013 -0.06209 -0.03176 -0.09384 2.07048 D8 -3.12165 0.00018 -0.05931 -0.02900 -0.08831 3.07322 D9 1.14105 -0.00059 -0.05714 -0.04352 -0.10068 1.04037 D10 -0.97346 -0.00013 -0.05639 -0.03779 -0.09417 -1.06763 D11 0.99324 0.00030 -0.00334 0.00859 0.00524 0.99848 D12 -1.01826 -0.00009 -0.00109 -0.00137 -0.00244 -1.02070 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.13010 -0.00039 0.00226 -0.00996 -0.00769 1.12241 D16 -0.99324 -0.00030 0.00334 -0.00859 -0.00524 -0.99848 D17 -1.13010 0.00039 -0.00226 0.00996 0.00769 -1.12241 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01826 0.00009 0.00109 0.00137 0.00244 1.02070 D20 -2.16432 0.00013 0.06209 0.03176 0.09384 -2.07048 D21 0.97346 0.00013 0.05639 0.03779 0.09417 1.06763 D22 -0.01613 -0.00018 0.06501 0.02297 0.08799 0.07186 D23 3.12165 -0.00018 0.05931 0.02900 0.08831 -3.07322 D24 2.00435 0.00059 0.06285 0.03750 0.10035 2.10471 D25 -1.14105 0.00059 0.05714 0.04352 0.10068 -1.04037 D26 -3.13356 -0.00010 -0.00611 0.00213 -0.00398 -3.13754 D27 0.01190 -0.00042 -0.00409 -0.01471 -0.01880 -0.00689 D28 0.01197 -0.00010 -0.00023 -0.00410 -0.00433 0.00764 D29 -3.12576 -0.00042 0.00179 -0.02093 -0.01914 3.13829 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.143873 0.001800 NO RMS Displacement 0.049995 0.001200 NO Predicted change in Energy=-1.776798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288665 1.393607 0.042143 2 1 0 -4.933057 1.242753 0.906543 3 1 0 -4.737505 1.212840 -0.931130 4 6 0 -3.022467 1.790110 0.171173 5 1 0 -2.418571 1.929904 -0.728178 6 6 0 -2.322847 2.067737 1.472915 7 1 0 -3.032468 1.966332 2.305574 8 1 0 -1.973310 3.111406 1.488737 9 6 0 -1.106407 1.145556 1.709914 10 1 0 -0.396787 1.246961 0.877256 11 1 0 -1.455944 0.101887 1.694093 12 6 0 -0.406787 1.423182 3.011656 13 6 0 0.859411 1.819686 3.140686 14 1 0 -1.010683 1.283389 3.911008 15 1 0 1.308251 2.000453 4.113959 16 1 0 1.503802 1.970540 2.276286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088662 0.000000 3 H 1.086920 1.848290 0.000000 4 C 1.333087 2.119132 2.118884 0.000000 5 H 2.092430 3.076870 2.435739 1.092275 0.000000 6 C 2.523093 2.795455 3.512955 1.503688 2.207482 7 H 2.651257 2.468419 3.735124 2.141686 3.095456 8 H 3.225575 3.548368 4.135346 2.140684 2.551258 9 C 3.601354 3.911278 4.490491 2.540563 2.877720 10 H 3.983169 4.536366 4.702474 2.772681 2.670476 11 H 3.524455 3.743277 4.346798 2.761047 3.183661 12 C 4.887521 4.995115 5.860454 3.878758 4.276728 13 C 6.023719 6.235136 6.947907 4.887521 5.072024 14 H 5.072024 4.940999 6.110685 4.276728 4.891030 15 H 6.947907 7.058013 7.913560 5.860454 6.110686 16 H 6.235136 6.621105 7.058013 4.995115 4.940999 6 7 8 9 10 6 C 0.000000 7 H 1.098710 0.000000 8 H 1.100760 1.760748 0.000000 9 C 1.544769 2.176739 2.159862 0.000000 10 H 2.176739 3.082920 2.517040 1.098710 0.000000 11 H 2.159862 2.517040 3.060563 1.100760 1.760748 12 C 2.540563 2.772681 2.761047 1.503688 2.141686 13 C 3.601354 3.983169 3.524455 2.523093 2.651257 14 H 2.877719 2.670476 3.183661 2.207482 3.095456 15 H 4.490491 4.702473 4.346798 3.512955 3.735124 16 H 3.911279 4.536366 3.743277 2.795455 2.468419 11 12 13 14 15 11 H 0.000000 12 C 2.140684 0.000000 13 C 3.225575 1.333087 0.000000 14 H 2.551258 1.092275 2.092430 0.000000 15 H 4.135346 2.118884 1.086920 2.435739 0.000000 16 H 3.548368 2.119132 1.088662 3.076870 1.848290 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 -3.001231 0.203786 0.149602 2 1 0 -3.041769 1.290179 0.206964 3 1 0 -3.926744 -0.325036 0.362131 4 6 0 -1.880477 -0.440662 -0.175540 5 1 0 -1.893292 -1.531865 -0.222217 6 6 0 -0.560401 0.207384 -0.489408 7 1 0 -0.671865 1.300408 -0.483358 8 1 0 -0.247787 -0.066797 -1.508609 9 6 0 0.560401 -0.207384 0.489408 10 1 0 0.671866 -1.300408 0.483358 11 1 0 0.247787 0.066797 1.508609 12 6 0 1.880477 0.440662 0.175540 13 6 0 3.001231 -0.203786 -0.149602 14 1 0 1.893292 1.531865 0.222217 15 1 0 3.926744 0.325036 -0.362131 16 1 0 3.041769 -1.290179 -0.206964 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3421691 1.3330721 1.3127174 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4726600221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998900 0.046866 0.000568 0.001263 Ang= 5.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611683563 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0103 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 -0.000777403 0.000005281 0.000140485 2 1 0.000236588 0.000021047 0.000104567 3 1 0.000226515 -0.000199134 -0.000036026 4 6 0.000528639 0.000534649 -0.000730232 5 1 -0.000092635 -0.000263110 0.000141395 6 6 -0.001293107 0.001659714 0.000886799 7 1 0.000203571 -0.000361122 -0.000335628 8 1 0.000075563 -0.000583163 -0.000106328 9 6 0.001293105 -0.001659720 -0.000886800 10 1 -0.000203571 0.000361122 0.000335629 11 1 -0.000075564 0.000583161 0.000106328 12 6 -0.000528637 -0.000534643 0.000730232 13 6 0.000777405 -0.000005285 -0.000140483 14 1 0.000092634 0.000263113 -0.000141396 15 1 -0.000226513 0.000199130 0.000036026 16 1 -0.000236590 -0.000021040 -0.000104567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659720 RMS 0.000571360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166615 RMS 0.000267716 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -1.77D-04 DEPred=-1.78D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.4000D+00 9.9087D-01 Trust test= 9.98D-01 RLast= 3.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00237 0.01250 0.01345 Eigenvalues --- 0.02639 0.02681 0.02682 0.02875 0.03835 Eigenvalues --- 0.03875 0.05065 0.05294 0.09261 0.09285 Eigenvalues --- 0.12821 0.12856 0.14973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20215 0.21935 Eigenvalues --- 0.22000 0.22425 0.27436 0.28519 0.28929 Eigenvalues --- 0.36851 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38481 Eigenvalues --- 0.53930 0.54339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.39766397D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12164 -0.19419 0.07255 Iteration 1 RMS(Cart)= 0.00614327 RMS(Int)= 0.00003701 Iteration 2 RMS(Cart)= 0.00005146 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 -0.00006 -0.00012 -0.00022 -0.00035 2.05693 R2 2.05398 -0.00003 -0.00001 -0.00021 -0.00022 2.05376 R3 2.51917 0.00033 0.00005 0.00077 0.00081 2.51998 R4 2.06410 -0.00020 -0.00030 -0.00058 -0.00087 2.06323 R5 2.84156 0.00026 0.00125 0.00054 0.00180 2.84335 R6 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 R7 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R8 2.91919 0.00117 0.00063 0.00407 0.00470 2.92389 R9 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 R10 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R11 2.84156 0.00026 0.00125 0.00054 0.00180 2.84335 R12 2.51917 0.00033 0.00005 0.00077 0.00081 2.51998 R13 2.06410 -0.00020 -0.00030 -0.00058 -0.00087 2.06323 R14 2.05398 -0.00003 -0.00001 -0.00021 -0.00022 2.05376 R15 2.05727 -0.00006 -0.00012 -0.00022 -0.00035 2.05693 A1 2.03031 0.00028 0.00120 0.00149 0.00268 2.03298 A2 2.12536 -0.00023 -0.00079 -0.00118 -0.00199 2.12338 A3 2.12747 -0.00005 -0.00042 -0.00020 -0.00064 2.12683 A4 2.07546 0.00021 0.00022 0.00089 0.00107 2.07653 A5 2.19030 -0.00055 -0.00130 -0.00245 -0.00378 2.18651 A6 2.01743 0.00034 0.00107 0.00150 0.00254 2.01997 A7 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 A8 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A9 1.97032 -0.00028 -0.00084 -0.00218 -0.00303 1.96729 A10 1.85637 0.00017 0.00168 0.00320 0.00488 1.86124 A11 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 A12 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A13 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 A14 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A15 1.97032 -0.00028 -0.00084 -0.00218 -0.00303 1.96729 A16 1.85637 0.00017 0.00168 0.00320 0.00488 1.86124 A17 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 A18 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A19 2.19030 -0.00055 -0.00130 -0.00245 -0.00378 2.18651 A20 2.01743 0.00034 0.00107 0.00150 0.00254 2.01997 A21 2.07546 0.00021 0.00022 0.00089 0.00107 2.07653 A22 2.12747 -0.00005 -0.00042 -0.00020 -0.00064 2.12683 A23 2.12536 -0.00023 -0.00079 -0.00118 -0.00199 2.12338 A24 2.03031 0.00028 0.00120 0.00149 0.00268 2.03298 D1 -3.13829 -0.00015 0.00282 -0.01244 -0.00961 3.13528 D2 0.00689 0.00006 0.00116 0.00664 0.00779 0.01469 D3 -0.00764 0.00012 0.00046 -0.00037 0.00010 -0.00754 D4 3.13754 0.00033 -0.00120 0.01871 0.01750 -3.12814 D5 -0.07186 0.00010 0.00724 -0.00859 -0.00135 -0.07320 D6 -2.10471 -0.00023 0.00514 -0.01311 -0.00798 -2.11269 D7 2.07048 -0.00008 0.00572 -0.01180 -0.00608 2.06440 D8 3.07322 0.00030 0.00563 0.00993 0.01556 3.08878 D9 1.04037 -0.00003 0.00353 0.00540 0.00893 1.04930 D10 -1.06763 0.00013 0.00411 0.00671 0.01083 -1.05680 D11 0.99848 0.00016 0.00156 0.00283 0.00439 1.00287 D12 -1.02070 0.00000 0.00000 0.00001 0.00002 -1.02068 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12241 -0.00015 -0.00156 -0.00282 -0.00438 1.11803 D16 -0.99848 -0.00016 -0.00156 -0.00283 -0.00439 -1.00287 D17 -1.12241 0.00015 0.00156 0.00282 0.00438 -1.11803 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.02070 0.00000 0.00000 -0.00001 -0.00002 1.02068 D20 -2.07048 0.00008 -0.00572 0.01180 0.00608 -2.06440 D21 1.06763 -0.00013 -0.00411 -0.00671 -0.01083 1.05680 D22 0.07186 -0.00010 -0.00724 0.00859 0.00135 0.07321 D23 -3.07322 -0.00030 -0.00563 -0.00993 -0.01556 -3.08878 D24 2.10471 0.00023 -0.00514 0.01311 0.00798 2.11269 D25 -1.04037 0.00003 -0.00353 -0.00540 -0.00893 -1.04930 D26 -3.13754 -0.00033 0.00120 -0.01871 -0.01750 3.12814 D27 -0.00689 -0.00006 -0.00116 -0.00664 -0.00779 -0.01469 D28 0.00764 -0.00012 -0.00046 0.00037 -0.00010 0.00754 D29 3.13829 0.00015 -0.00282 0.01244 0.00961 -3.13528 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.018225 0.001800 NO RMS Displacement 0.006168 0.001200 NO Predicted change in Energy=-2.688021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.286623 1.396527 0.044016 2 1 0 -4.928043 1.246843 0.910596 3 1 0 -4.732471 1.203196 -0.928087 4 6 0 -3.021115 1.797388 0.170781 5 1 0 -2.415076 1.927899 -0.727961 6 6 0 -2.322637 2.070657 1.475154 7 1 0 -3.032717 1.962982 2.305603 8 1 0 -1.969495 3.111873 1.495756 9 6 0 -1.106617 1.142635 1.707675 10 1 0 -0.396538 1.250311 0.877227 11 1 0 -1.459760 0.101420 1.687073 12 6 0 -0.408139 1.415905 3.012048 13 6 0 0.857368 1.816766 3.138813 14 1 0 -1.014179 1.285394 3.910790 15 1 0 1.303216 2.010097 4.110916 16 1 0 1.498789 1.966450 2.272234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088478 0.000000 3 H 1.086803 1.849569 0.000000 4 C 1.333517 2.118206 2.118800 0.000000 5 H 2.093083 3.076315 2.436302 1.091813 0.000000 6 C 2.521874 2.790257 3.512172 1.504638 2.209670 7 H 2.647249 2.459911 3.731379 2.141265 3.096000 8 H 3.227855 3.545950 4.141510 2.142273 2.558370 9 C 3.597869 3.905060 4.483049 2.540875 2.874200 10 H 3.981003 4.531630 4.696988 2.772502 2.666505 11 H 3.516830 3.734154 4.331698 2.759217 3.175066 12 C 4.883874 4.987406 5.854037 3.878914 4.275231 13 C 6.017892 6.225814 6.939917 4.883874 5.066871 14 H 5.066871 4.931632 6.103047 4.275231 4.888081 15 H 6.939917 7.046503 7.903933 5.854037 6.103047 16 H 6.225814 6.608787 7.046503 4.987406 4.931632 6 7 8 9 10 6 C 0.000000 7 H 1.097930 0.000000 8 H 1.099665 1.762453 0.000000 9 C 1.547255 2.177234 2.160408 0.000000 10 H 2.177234 3.081817 2.514396 1.097930 0.000000 11 H 2.160408 2.514396 3.059291 1.099665 1.762453 12 C 2.540875 2.772502 2.759217 1.504638 2.141265 13 C 3.597869 3.981003 3.516830 2.521874 2.647249 14 H 2.874200 2.666505 3.175066 2.209670 3.096000 15 H 4.483048 4.696988 4.331698 3.512172 3.731379 16 H 3.905060 4.531630 3.734153 2.790257 2.459911 11 12 13 14 15 11 H 0.000000 12 C 2.142273 0.000000 13 C 3.227855 1.333517 0.000000 14 H 2.558370 1.091813 2.093083 0.000000 15 H 4.141510 2.118800 1.086803 2.436302 0.000000 16 H 3.545950 2.118206 1.088478 3.076315 1.849569 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 -2.998263 0.204229 0.149880 2 1 0 -3.034873 1.290574 0.207317 3 1 0 -3.920705 -0.324345 0.375385 4 6 0 -1.879724 -0.441884 -0.181297 5 1 0 -1.890783 -1.532962 -0.219783 6 6 0 -0.559363 0.209462 -0.491669 7 1 0 -0.672375 1.301475 -0.477990 8 1 0 -0.242149 -0.061594 -1.509101 9 6 0 0.559363 -0.209462 0.491669 10 1 0 0.672375 -1.301475 0.477990 11 1 0 0.242149 0.061594 1.509101 12 6 0 1.879724 0.441883 0.181297 13 6 0 2.998263 -0.204229 -0.149880 14 1 0 1.890783 1.532962 0.219783 15 1 0 3.920705 0.324345 -0.375386 16 1 0 3.034873 -1.290574 -0.207317 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2493549 1.3352276 1.3149769 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4936564886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001016 0.000058 0.000044 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611705434 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0103 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 0.000090063 -0.000118424 -0.000000689 2 1 -0.000034918 0.000081835 0.000016258 3 1 -0.000079714 0.000132296 -0.000029511 4 6 0.000182137 -0.000561387 0.000235151 5 1 -0.000006042 0.000186949 -0.000013929 6 6 -0.000408351 0.000507437 -0.000167832 7 1 -0.000037218 -0.000026560 -0.000004767 8 1 0.000089960 0.000022527 0.000107338 9 6 0.000408351 -0.000507435 0.000167831 10 1 0.000037218 0.000026560 0.000004767 11 1 -0.000089959 -0.000022526 -0.000107338 12 6 -0.000182136 0.000561384 -0.000235150 13 6 -0.000090064 0.000118424 0.000000689 14 1 0.000006042 -0.000186949 0.000013930 15 1 0.000079714 -0.000132296 0.000029511 16 1 0.000034918 -0.000081836 -0.000016259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561387 RMS 0.000200883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261289 RMS 0.000091699 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -2.19D-05 DEPred=-2.69D-05 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.4000D+00 1.4307D-01 Trust test= 8.14D-01 RLast= 4.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00240 0.01250 0.01604 Eigenvalues --- 0.02614 0.02681 0.02681 0.03260 0.03685 Eigenvalues --- 0.03905 0.04773 0.05307 0.08963 0.09220 Eigenvalues --- 0.12555 0.12795 0.14827 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19612 0.21943 Eigenvalues --- 0.22001 0.22302 0.27721 0.28220 0.28519 Eigenvalues --- 0.36814 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37273 0.38572 Eigenvalues --- 0.53930 0.54276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.04142168D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74012 0.36550 -0.16944 0.06382 Iteration 1 RMS(Cart)= 0.00304242 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00002 -0.00002 0.00006 0.00004 2.05697 R2 2.05376 0.00004 0.00005 0.00004 0.00009 2.05385 R3 2.51998 0.00000 -0.00017 0.00024 0.00007 2.52005 R4 2.06323 0.00003 -0.00003 0.00007 0.00003 2.06326 R5 2.84335 -0.00019 0.00063 -0.00102 -0.00039 2.84296 R6 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 R7 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R8 2.92389 0.00026 -0.00067 0.00168 0.00101 2.92490 R9 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 R10 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R11 2.84335 -0.00019 0.00063 -0.00102 -0.00039 2.84296 R12 2.51998 0.00000 -0.00017 0.00024 0.00007 2.52005 R13 2.06323 0.00003 -0.00003 0.00007 0.00003 2.06326 R14 2.05376 0.00004 0.00005 0.00004 0.00009 2.05385 R15 2.05693 0.00002 -0.00002 0.00006 0.00004 2.05697 A1 2.03298 -0.00001 0.00036 -0.00028 0.00007 2.03306 A2 2.12338 -0.00002 -0.00017 -0.00005 -0.00022 2.12315 A3 2.12683 0.00003 -0.00020 0.00034 0.00014 2.12696 A4 2.07653 0.00003 -0.00009 0.00034 0.00027 2.07680 A5 2.18651 0.00001 -0.00015 0.00000 -0.00013 2.18638 A6 2.01997 -0.00004 0.00028 -0.00033 -0.00004 2.01993 A7 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 A8 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A9 1.96729 -0.00022 0.00006 -0.00084 -0.00079 1.96650 A10 1.86124 -0.00002 0.00020 0.00015 0.00035 1.86159 A11 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 A12 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A13 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 A14 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A15 1.96729 -0.00022 0.00006 -0.00084 -0.00079 1.96650 A16 1.86124 -0.00002 0.00020 0.00015 0.00035 1.86159 A17 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 A18 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A19 2.18651 0.00001 -0.00015 0.00000 -0.00013 2.18638 A20 2.01997 -0.00004 0.00028 -0.00033 -0.00004 2.01993 A21 2.07653 0.00003 -0.00009 0.00034 0.00027 2.07680 A22 2.12683 0.00003 -0.00020 0.00034 0.00014 2.12696 A23 2.12338 -0.00002 -0.00017 -0.00005 -0.00022 2.12315 A24 2.03298 -0.00001 0.00036 -0.00028 0.00007 2.03306 D1 3.13528 0.00015 0.00495 -0.00026 0.00469 3.13997 D2 0.01469 0.00000 -0.00103 -0.00115 -0.00218 0.01251 D3 -0.00754 -0.00005 0.00037 0.00050 0.00088 -0.00666 D4 -3.12814 -0.00020 -0.00561 -0.00038 -0.00599 -3.13413 D5 -0.07320 0.00011 0.00684 0.00096 0.00781 -0.06540 D6 -2.11269 0.00003 0.00673 0.00025 0.00698 -2.10570 D7 2.06440 0.00009 0.00674 0.00019 0.00693 2.07134 D8 3.08878 -0.00004 0.00103 0.00010 0.00113 3.08991 D9 1.04930 -0.00012 0.00092 -0.00061 0.00031 1.04960 D10 -1.05680 -0.00006 0.00093 -0.00068 0.00026 -1.05654 D11 1.00287 0.00006 0.00022 0.00088 0.00111 1.00398 D12 -1.02068 0.00006 0.00000 0.00079 0.00079 -1.01989 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11803 0.00000 -0.00022 -0.00010 -0.00032 1.11772 D16 -1.00287 -0.00006 -0.00022 -0.00088 -0.00111 -1.00398 D17 -1.11803 0.00000 0.00022 0.00010 0.00032 -1.11772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02068 -0.00006 0.00000 -0.00079 -0.00079 1.01989 D20 -2.06440 -0.00009 -0.00674 -0.00019 -0.00693 -2.07134 D21 1.05680 0.00006 -0.00093 0.00068 -0.00026 1.05654 D22 0.07321 -0.00011 -0.00684 -0.00096 -0.00781 0.06540 D23 -3.08878 0.00004 -0.00103 -0.00010 -0.00113 -3.08991 D24 2.11269 -0.00003 -0.00673 -0.00025 -0.00698 2.10570 D25 -1.04930 0.00012 -0.00092 0.00061 -0.00031 -1.04960 D26 3.12814 0.00020 0.00561 0.00038 0.00599 3.13413 D27 -0.01469 0.00000 0.00103 0.00115 0.00218 -0.01251 D28 0.00754 0.00005 -0.00037 -0.00050 -0.00088 0.00666 D29 -3.13528 -0.00015 -0.00495 0.00026 -0.00469 -3.13997 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007420 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-4.585515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.287641 1.396257 0.043500 2 1 0 -4.930163 1.250138 0.909901 3 1 0 -4.734352 1.205894 -0.928845 4 6 0 -3.020993 1.793462 0.170754 5 1 0 -2.414790 1.924878 -0.727769 6 6 0 -2.323956 2.069359 1.475104 7 1 0 -3.034242 1.959242 2.305051 8 1 0 -1.973246 3.111402 1.496410 9 6 0 -1.105298 1.143934 1.707725 10 1 0 -0.395012 1.254051 0.877779 11 1 0 -1.456009 0.101890 1.686419 12 6 0 -0.408262 1.419831 3.012075 13 6 0 0.858386 1.817036 3.139330 14 1 0 -1.014465 1.288414 3.910598 15 1 0 1.305097 2.007399 4.111674 16 1 0 1.500908 1.963155 2.272929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088502 0.000000 3 H 1.086850 1.849671 0.000000 4 C 1.333553 2.118129 2.118951 0.000000 5 H 2.093291 3.076416 2.436747 1.091831 0.000000 6 C 2.521629 2.789783 3.512058 1.504430 2.209474 7 H 2.646237 2.458411 3.730413 2.140766 3.095625 8 H 3.226313 3.542831 4.139629 2.142919 2.559252 9 C 3.600085 3.908630 4.486130 2.540482 2.873373 10 H 3.983566 4.535266 4.700646 2.772475 2.665951 11 H 3.520328 3.740482 4.336584 2.758230 3.173460 12 C 4.884934 4.989541 5.855909 3.878024 4.274068 13 C 6.020200 6.228886 6.942784 4.884934 5.067520 14 H 5.067520 4.933390 6.104471 4.274068 4.886762 15 H 6.942784 7.050054 7.907223 5.855909 6.104471 16 H 6.228886 6.612482 7.050054 4.989541 4.933390 6 7 8 9 10 6 C 0.000000 7 H 1.097926 0.000000 8 H 1.099685 1.762693 0.000000 9 C 1.547789 2.177694 2.160768 0.000000 10 H 2.177694 3.082196 2.514613 1.097926 0.000000 11 H 2.160768 2.514613 3.059543 1.099685 1.762693 12 C 2.540482 2.772475 2.758230 1.504430 2.140766 13 C 3.600085 3.983566 3.520328 2.521629 2.646237 14 H 2.873373 2.665951 3.173460 2.209474 3.095625 15 H 4.486130 4.700646 4.336584 3.512058 3.730413 16 H 3.908630 4.535266 3.740481 2.789783 2.458411 11 12 13 14 15 11 H 0.000000 12 C 2.142919 0.000000 13 C 3.226313 1.333553 0.000000 14 H 2.559252 1.091831 2.093291 0.000000 15 H 4.139629 2.118951 1.086850 2.436747 0.000000 16 H 3.542831 2.118129 1.088502 3.076416 1.849671 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 -2.999488 0.202878 0.150380 2 1 0 -3.037287 1.289036 0.210949 3 1 0 -3.922703 -0.327210 0.369292 4 6 0 -1.879549 -0.440901 -0.180749 5 1 0 -1.890105 -1.531704 -0.226925 6 6 0 -0.560372 0.213212 -0.489323 7 1 0 -0.674097 1.304993 -0.466445 8 1 0 -0.244352 -0.049565 -1.509316 9 6 0 0.560372 -0.213212 0.489323 10 1 0 0.674097 -1.304993 0.466445 11 1 0 0.244352 0.049565 1.509316 12 6 0 1.879549 0.440901 0.180749 13 6 0 2.999488 -0.202878 -0.150380 14 1 0 1.890105 1.531704 0.226925 15 1 0 3.922703 0.327210 -0.369292 16 1 0 3.037287 -1.289036 -0.210950 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2851613 1.3346132 1.3140975 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4818465860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002897 -0.000040 -0.000078 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611710364 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 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 0.000077342 0.000014634 -0.000025696 2 1 -0.000010273 -0.000005512 -0.000000606 3 1 -0.000020978 0.000007410 0.000007638 4 6 -0.000040412 -0.000014603 0.000105031 5 1 0.000014232 0.000016166 -0.000012523 6 6 -0.000152222 0.000020420 -0.000138149 7 1 0.000004230 0.000004093 0.000034322 8 1 0.000031499 0.000003615 0.000019051 9 6 0.000152222 -0.000020418 0.000138148 10 1 -0.000004230 -0.000004093 -0.000034322 11 1 -0.000031499 -0.000003615 -0.000019051 12 6 0.000040411 0.000014602 -0.000105031 13 6 -0.000077342 -0.000014634 0.000025695 14 1 -0.000014232 -0.000016166 0.000012523 15 1 0.000020978 -0.000007410 -0.000007638 16 1 0.000010274 0.000005511 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152222 RMS 0.000052559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093049 RMS 0.000023256 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -4.93D-06 DEPred=-4.59D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 2.4000D+00 6.4018D-02 Trust test= 1.08D+00 RLast= 2.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00237 0.01250 0.01665 Eigenvalues --- 0.02653 0.02681 0.02681 0.03404 0.03911 Eigenvalues --- 0.03989 0.04894 0.05309 0.08700 0.09212 Eigenvalues --- 0.12768 0.12790 0.15079 0.15949 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.20127 0.21942 Eigenvalues --- 0.21974 0.22000 0.26722 0.28239 0.28519 Eigenvalues --- 0.36869 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37272 0.38532 Eigenvalues --- 0.53930 0.54434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.53055706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12711 -0.10601 -0.03159 0.02778 -0.01728 Iteration 1 RMS(Cart)= 0.00130363 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00001 0.00000 0.00001 0.00002 2.05699 R2 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R3 2.52005 -0.00005 0.00003 -0.00013 -0.00010 2.51995 R4 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R5 2.84296 -0.00007 -0.00025 -0.00009 -0.00034 2.84262 R6 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 R7 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R8 2.92490 0.00009 0.00020 0.00027 0.00047 2.92536 R9 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 R10 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R11 2.84296 -0.00007 -0.00025 -0.00009 -0.00034 2.84262 R12 2.52005 -0.00005 0.00003 -0.00013 -0.00010 2.51995 R13 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R14 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R15 2.05697 0.00001 0.00000 0.00001 0.00002 2.05699 A1 2.03306 -0.00002 -0.00013 -0.00003 -0.00016 2.03290 A2 2.12315 0.00000 0.00006 -0.00005 0.00001 2.12316 A3 2.12696 0.00002 0.00008 0.00008 0.00015 2.12712 A4 2.07680 -0.00001 0.00002 -0.00006 -0.00005 2.07675 A5 2.18638 0.00004 0.00012 0.00010 0.00022 2.18660 A6 2.01993 -0.00003 -0.00013 -0.00004 -0.00017 2.01976 A7 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 A8 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A9 1.96650 0.00000 -0.00008 0.00004 -0.00004 1.96645 A10 1.86159 0.00000 -0.00009 0.00009 0.00000 1.86159 A11 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 A12 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A13 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 A14 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A15 1.96650 0.00000 -0.00008 0.00004 -0.00004 1.96645 A16 1.86159 0.00000 -0.00009 0.00009 0.00000 1.86159 A17 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 A18 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A19 2.18638 0.00004 0.00012 0.00010 0.00022 2.18660 A20 2.01993 -0.00003 -0.00013 -0.00004 -0.00017 2.01976 A21 2.07680 -0.00001 0.00002 -0.00006 -0.00005 2.07675 A22 2.12696 0.00002 0.00008 0.00008 0.00015 2.12712 A23 2.12315 0.00000 0.00006 -0.00005 0.00001 2.12316 A24 2.03306 -0.00002 -0.00013 -0.00003 -0.00016 2.03290 D1 3.13997 0.00000 0.00007 0.00002 0.00009 3.14007 D2 0.01251 0.00000 -0.00004 0.00016 0.00012 0.01262 D3 -0.00666 -0.00001 0.00008 -0.00020 -0.00012 -0.00678 D4 -3.13413 -0.00001 -0.00003 -0.00006 -0.00009 -3.13423 D5 -0.06540 0.00000 -0.00239 0.00001 -0.00238 -0.06778 D6 -2.10570 -0.00002 -0.00236 -0.00032 -0.00268 -2.10838 D7 2.07134 0.00000 -0.00234 0.00009 -0.00225 2.06909 D8 3.08991 0.00000 -0.00250 0.00015 -0.00235 3.08755 D9 1.04960 -0.00002 -0.00247 -0.00018 -0.00266 1.04695 D10 -1.05654 0.00000 -0.00246 0.00023 -0.00223 -1.05877 D11 1.00398 -0.00002 -0.00004 -0.00032 -0.00036 1.00362 D12 -1.01989 0.00000 0.00006 -0.00014 -0.00009 -1.01998 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11772 0.00002 0.00010 0.00017 0.00027 1.11799 D16 -1.00398 0.00002 0.00004 0.00032 0.00036 -1.00362 D17 -1.11772 -0.00002 -0.00010 -0.00017 -0.00027 -1.11799 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01989 0.00000 -0.00006 0.00014 0.00009 1.01998 D20 -2.07134 0.00000 0.00234 -0.00009 0.00225 -2.06909 D21 1.05654 0.00000 0.00246 -0.00023 0.00223 1.05877 D22 0.06540 0.00000 0.00239 -0.00001 0.00238 0.06778 D23 -3.08991 0.00000 0.00250 -0.00015 0.00235 -3.08755 D24 2.10570 0.00002 0.00236 0.00032 0.00268 2.10838 D25 -1.04960 0.00002 0.00247 0.00018 0.00266 -1.04695 D26 3.13413 0.00001 0.00003 0.00006 0.00009 3.13423 D27 -0.01251 0.00000 0.00004 -0.00016 -0.00012 -0.01262 D28 0.00666 0.00001 -0.00008 0.00020 0.00012 0.00678 D29 -3.13997 0.00000 -0.00007 -0.00002 -0.00009 -3.14007 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003555 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.401068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.287089 1.395742 0.043666 2 1 0 -4.929303 1.248521 0.910120 3 1 0 -4.734003 1.205581 -0.928628 4 6 0 -3.020866 1.794140 0.170872 5 1 0 -2.415019 1.926709 -0.727766 6 6 0 -2.323615 2.069966 1.474913 7 1 0 -3.033760 1.961123 2.305192 8 1 0 -1.971456 3.111548 1.495713 9 6 0 -1.105640 1.143326 1.707916 10 1 0 -0.395495 1.252170 0.877637 11 1 0 -1.457798 0.101745 1.687116 12 6 0 -0.408389 1.419153 3.011958 13 6 0 0.857835 1.817551 3.139163 14 1 0 -1.014236 1.286584 3.910595 15 1 0 1.304749 2.007711 4.111457 16 1 0 1.500048 1.964771 2.272710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088510 0.000000 3 H 1.086853 1.849589 0.000000 4 C 1.333501 2.118093 2.118995 0.000000 5 H 2.093246 3.076399 2.436813 1.091867 0.000000 6 C 2.521563 2.789870 3.512000 1.504249 2.209224 7 H 2.646694 2.459087 3.730852 2.140881 3.095619 8 H 3.227164 3.544382 4.140266 2.142902 2.558212 9 C 3.599314 3.907422 4.485561 2.540503 2.874144 10 H 3.982541 4.533926 4.699726 2.772332 2.666608 11 H 3.518557 3.737668 4.335215 2.757966 3.174653 12 C 4.884222 4.988537 5.855320 3.877811 4.274308 13 C 6.019158 6.227631 6.941908 4.884222 5.067211 14 H 5.067211 4.932753 6.104204 4.274308 4.887366 15 H 6.941908 7.048995 7.906478 5.855320 6.104204 16 H 6.227631 6.611068 7.048995 4.988537 4.932753 6 7 8 9 10 6 C 0.000000 7 H 1.097960 0.000000 8 H 1.099700 1.762732 0.000000 9 C 1.548036 2.177883 2.160686 0.000000 10 H 2.177883 3.082364 2.514549 1.097960 0.000000 11 H 2.160686 2.514549 3.059312 1.099700 1.762732 12 C 2.540503 2.772332 2.757966 1.504249 2.140881 13 C 3.599314 3.982541 3.518557 2.521563 2.646694 14 H 2.874144 2.666608 3.174653 2.209224 3.095619 15 H 4.485561 4.699726 4.335215 3.512000 3.730852 16 H 3.907422 4.533926 3.737668 2.789870 2.459087 11 12 13 14 15 11 H 0.000000 12 C 2.142902 0.000000 13 C 3.227164 1.333501 0.000000 14 H 2.558212 1.091867 2.093246 0.000000 15 H 4.140266 2.118995 1.086853 2.436813 0.000000 16 H 3.544382 2.118093 1.088510 3.076399 1.849589 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 -2.998937 0.203356 0.150293 2 1 0 -3.036390 1.289627 0.209180 3 1 0 -3.922335 -0.325957 0.370321 4 6 0 -1.879395 -0.441253 -0.180352 5 1 0 -1.890372 -1.532157 -0.224885 6 6 0 -0.560158 0.211595 -0.490463 7 1 0 -0.673478 1.303530 -0.471678 8 1 0 -0.243228 -0.055026 -1.509192 9 6 0 0.560158 -0.211595 0.490463 10 1 0 0.673478 -1.303530 0.471678 11 1 0 0.243228 0.055026 1.509192 12 6 0 1.879395 0.441253 0.180352 13 6 0 2.998937 -0.203356 -0.150293 14 1 0 1.890372 1.532157 0.224884 15 1 0 3.922335 0.325957 -0.370321 16 1 0 3.036390 -1.289627 -0.209180 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729250 1.3349183 1.3145180 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4897005929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\opti_anti_2631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001265 0.000017 0.000024 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611710274 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0103 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 -0.000007756 0.000006344 -0.000007937 2 1 -0.000004402 -0.000002320 0.000003468 3 1 -0.000002563 0.000002027 0.000003155 4 6 0.000007854 0.000008931 0.000005777 5 1 -0.000000840 0.000003215 -0.000000997 6 6 -0.000024252 0.000025474 -0.000018054 7 1 0.000011807 -0.000008961 0.000006913 8 1 -0.000004166 0.000002063 0.000008458 9 6 0.000024252 -0.000025475 0.000018054 10 1 -0.000011807 0.000008961 -0.000006913 11 1 0.000004166 -0.000002063 -0.000008458 12 6 -0.000007854 -0.000008931 -0.000005777 13 6 0.000007756 -0.000006344 0.000007937 14 1 0.000000840 -0.000003215 0.000000997 15 1 0.000002564 -0.000002027 -0.000003155 16 1 0.000004402 0.000002320 -0.000003468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025475 RMS 0.000009856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028623 RMS 0.000005470 Search for a local minimum. Step number 8 out of a maximum of 78 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 4 5 6 7 8 DE= 9.02D-08 DEPred=-1.40D-07 R=-6.44D-01 Trust test=-6.44D-01 RLast= 8.53D-03 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.01667 Eigenvalues --- 0.02668 0.02681 0.02681 0.03428 0.03911 Eigenvalues --- 0.04000 0.04920 0.05310 0.07728 0.09210 Eigenvalues --- 0.12789 0.12992 0.14971 0.15903 0.15999 Eigenvalues --- 0.16000 0.16000 0.16031 0.20060 0.21440 Eigenvalues --- 0.21942 0.22000 0.25546 0.28519 0.28555 Eigenvalues --- 0.36821 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37285 0.38481 Eigenvalues --- 0.53930 0.54863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.24997120D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04551 -0.02318 -0.01168 -0.01644 0.00578 Iteration 1 RMS(Cart)= 0.00031118 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 0.00001 0.00001 0.00001 2.05700 R2 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R3 2.51995 0.00001 0.00000 0.00002 0.00002 2.51997 R4 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R5 2.84262 0.00000 -0.00002 0.00002 0.00000 2.84262 R6 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R7 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R8 2.92536 0.00003 0.00006 0.00007 0.00012 2.92549 R9 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R10 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R11 2.84262 0.00000 -0.00002 0.00002 0.00000 2.84262 R12 2.51995 0.00001 0.00000 0.00002 0.00002 2.51997 R13 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R14 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R15 2.05699 0.00000 0.00001 0.00001 0.00001 2.05700 A1 2.03290 0.00000 0.00000 -0.00002 -0.00003 2.03287 A2 2.12316 0.00000 -0.00001 0.00001 0.00001 2.12317 A3 2.12712 0.00000 0.00001 0.00001 0.00002 2.12714 A4 2.07675 0.00000 0.00001 -0.00003 -0.00002 2.07673 A5 2.18660 0.00000 0.00000 0.00003 0.00003 2.18663 A6 2.01976 0.00000 -0.00001 0.00000 -0.00001 2.01975 A7 1.91514 0.00001 0.00000 0.00008 0.00007 1.91521 A8 1.91612 0.00000 0.00004 0.00001 0.00005 1.91617 A9 1.96645 0.00000 -0.00002 0.00002 0.00000 1.96645 A10 1.86159 0.00000 0.00001 -0.00002 -0.00001 1.86158 A11 1.91317 -0.00001 -0.00001 -0.00011 -0.00013 1.91304 A12 1.88826 0.00000 -0.00001 0.00003 0.00002 1.88827 A13 1.91317 -0.00001 -0.00001 -0.00011 -0.00013 1.91304 A14 1.88826 0.00000 -0.00001 0.00003 0.00002 1.88827 A15 1.96645 0.00000 -0.00002 0.00002 0.00000 1.96645 A16 1.86159 0.00000 0.00001 -0.00002 -0.00001 1.86158 A17 1.91514 0.00001 0.00000 0.00008 0.00007 1.91521 A18 1.91612 0.00000 0.00004 0.00001 0.00005 1.91617 A19 2.18660 0.00000 0.00000 0.00003 0.00003 2.18663 A20 2.01976 0.00000 -0.00001 0.00000 -0.00001 2.01975 A21 2.07675 0.00000 0.00001 -0.00003 -0.00002 2.07673 A22 2.12712 0.00000 0.00001 0.00001 0.00002 2.12714 A23 2.12316 0.00000 -0.00001 0.00001 0.00001 2.12317 A24 2.03290 0.00000 0.00000 -0.00002 -0.00003 2.03287 D1 3.14007 0.00000 -0.00010 0.00008 -0.00002 3.14004 D2 0.01262 0.00000 -0.00007 0.00006 -0.00001 0.01261 D3 -0.00678 0.00000 -0.00001 0.00005 0.00004 -0.00674 D4 -3.13423 0.00000 0.00003 0.00003 0.00005 -3.13418 D5 -0.06778 0.00001 0.00056 0.00006 0.00062 -0.06715 D6 -2.10838 0.00000 0.00053 0.00004 0.00057 -2.10781 D7 2.06909 0.00000 0.00053 -0.00002 0.00051 2.06960 D8 3.08755 0.00001 0.00059 0.00004 0.00063 3.08819 D9 1.04695 0.00000 0.00056 0.00002 0.00058 1.04753 D10 -1.05877 0.00000 0.00056 -0.00004 0.00053 -1.05824 D11 1.00362 0.00000 0.00002 -0.00003 0.00000 1.00362 D12 -1.01998 0.00000 0.00003 0.00004 0.00007 -1.01991 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11799 0.00000 0.00000 0.00007 0.00008 1.11806 D16 -1.00362 0.00000 -0.00002 0.00003 0.00000 -1.00362 D17 -1.11799 0.00000 0.00000 -0.00007 -0.00008 -1.11806 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01998 0.00000 -0.00003 -0.00004 -0.00007 1.01991 D20 -2.06909 0.00000 -0.00053 0.00002 -0.00051 -2.06960 D21 1.05877 0.00000 -0.00056 0.00004 -0.00053 1.05824 D22 0.06778 -0.00001 -0.00056 -0.00006 -0.00062 0.06715 D23 -3.08755 -0.00001 -0.00059 -0.00004 -0.00063 -3.08819 D24 2.10838 0.00000 -0.00053 -0.00004 -0.00057 2.10781 D25 -1.04695 0.00000 -0.00056 -0.00002 -0.00058 -1.04753 D26 3.13423 0.00000 -0.00003 -0.00003 -0.00005 3.13418 D27 -0.01262 0.00000 0.00007 -0.00006 0.00001 -0.01261 D28 0.00678 0.00000 0.00001 -0.00005 -0.00004 0.00674 D29 -3.14007 0.00000 0.00010 -0.00008 0.00002 -3.14004 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.095988D-08 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) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.548 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4764 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6482 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8748 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.989 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2829 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7235 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7294 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7858 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6695 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6612 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6165 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1891 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6165 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1891 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6695 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6612 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7294 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7858 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2829 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.7235 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.989 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8748 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6482 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4764 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9125 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7232 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3887 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.578 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8833 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.8014 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5499 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.9039 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9857 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6629 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.5034 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4407 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0559 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.5034 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0559 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4407 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -118.5499 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 60.6629 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 3.8833 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -176.9039 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 120.8014 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -59.9857 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.578 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.7232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3887 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.287089 1.395742 0.043666 2 1 0 -4.929303 1.248521 0.910120 3 1 0 -4.734003 1.205581 -0.928628 4 6 0 -3.020866 1.794140 0.170872 5 1 0 -2.415019 1.926709 -0.727766 6 6 0 -2.323615 2.069966 1.474913 7 1 0 -3.033760 1.961123 2.305192 8 1 0 -1.971456 3.111548 1.495713 9 6 0 -1.105640 1.143326 1.707916 10 1 0 -0.395495 1.252170 0.877637 11 1 0 -1.457798 0.101745 1.687116 12 6 0 -0.408389 1.419153 3.011958 13 6 0 0.857835 1.817551 3.139163 14 1 0 -1.014236 1.286584 3.910595 15 1 0 1.304749 2.007711 4.111457 16 1 0 1.500048 1.964771 2.272710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088510 0.000000 3 H 1.086853 1.849589 0.000000 4 C 1.333501 2.118093 2.118995 0.000000 5 H 2.093246 3.076399 2.436813 1.091867 0.000000 6 C 2.521563 2.789870 3.512000 1.504249 2.209224 7 H 2.646694 2.459087 3.730852 2.140881 3.095619 8 H 3.227164 3.544382 4.140266 2.142902 2.558212 9 C 3.599314 3.907422 4.485561 2.540503 2.874144 10 H 3.982541 4.533926 4.699726 2.772332 2.666608 11 H 3.518557 3.737668 4.335215 2.757966 3.174653 12 C 4.884222 4.988537 5.855320 3.877811 4.274308 13 C 6.019158 6.227631 6.941908 4.884222 5.067211 14 H 5.067211 4.932753 6.104204 4.274308 4.887366 15 H 6.941908 7.048995 7.906478 5.855320 6.104204 16 H 6.227631 6.611068 7.048995 4.988537 4.932753 6 7 8 9 10 6 C 0.000000 7 H 1.097960 0.000000 8 H 1.099700 1.762732 0.000000 9 C 1.548036 2.177883 2.160686 0.000000 10 H 2.177883 3.082364 2.514549 1.097960 0.000000 11 H 2.160686 2.514549 3.059312 1.099700 1.762732 12 C 2.540503 2.772332 2.757966 1.504249 2.140881 13 C 3.599314 3.982541 3.518557 2.521563 2.646694 14 H 2.874144 2.666608 3.174653 2.209224 3.095619 15 H 4.485561 4.699726 4.335215 3.512000 3.730852 16 H 3.907422 4.533926 3.737668 2.789870 2.459087 11 12 13 14 15 11 H 0.000000 12 C 2.142902 0.000000 13 C 3.227164 1.333501 0.000000 14 H 2.558212 1.091867 2.093246 0.000000 15 H 4.140266 2.118995 1.086853 2.436813 0.000000 16 H 3.544382 2.118093 1.088510 3.076399 1.849589 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 -2.998937 0.203356 0.150293 2 1 0 -3.036390 1.289627 0.209180 3 1 0 -3.922335 -0.325957 0.370321 4 6 0 -1.879395 -0.441253 -0.180352 5 1 0 -1.890372 -1.532157 -0.224885 6 6 0 -0.560158 0.211595 -0.490463 7 1 0 -0.673478 1.303530 -0.471678 8 1 0 -0.243228 -0.055026 -1.509192 9 6 0 0.560158 -0.211595 0.490463 10 1 0 0.673478 -1.303530 0.471678 11 1 0 0.243228 0.055026 1.509192 12 6 0 1.879395 0.441253 0.180352 13 6 0 2.998937 -0.203356 -0.150293 14 1 0 1.890372 1.532157 0.224884 15 1 0 3.922335 0.325957 -0.370321 16 1 0 3.036390 -1.289627 -0.209180 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729250 1.3349183 1.3145180 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55581 -0.54729 -0.47487 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38019 -0.35062 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10997 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15085 0.15797 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20591 0.24367 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48794 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60562 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67849 0.68782 0.70384 Alpha virt. eigenvalues -- 0.74650 0.76292 0.79365 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87553 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99379 1.10446 Alpha virt. eigenvalues -- 1.17505 1.18922 1.30467 1.30970 1.33675 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48765 1.60921 1.62161 Alpha virt. eigenvalues -- 1.67716 1.71133 1.75446 1.85536 1.90207 Alpha virt. eigenvalues -- 1.91173 1.94124 1.98941 1.99922 2.01711 Alpha virt. eigenvalues -- 2.08913 2.13628 2.20151 2.23356 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35741 2.41823 2.46362 2.51932 Alpha virt. eigenvalues -- 2.59883 2.61735 2.78450 2.78809 2.85130 Alpha virt. eigenvalues -- 2.93619 4.10564 4.12835 4.18610 4.32161 Alpha virt. eigenvalues -- 4.39384 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007036 0.368716 0.365381 0.684999 -0.047487 -0.032342 2 H 0.368716 0.574901 -0.043775 -0.035270 0.006120 -0.012414 3 H 0.365381 -0.043775 0.568435 -0.024703 -0.008198 0.004903 4 C 0.684999 -0.035270 -0.024703 4.770418 0.367100 0.388347 5 H -0.047487 0.006120 -0.008198 0.367100 0.610135 -0.056895 6 C -0.032342 -0.012414 0.004903 0.388347 -0.056895 5.054543 7 H -0.006777 0.007095 0.000054 -0.037954 0.005401 0.367804 8 H 0.000821 0.000154 -0.000207 -0.032378 -0.001956 0.363106 9 C -0.001600 0.000191 -0.000103 -0.041052 -0.002103 0.351932 10 H 0.000082 0.000020 0.000005 -0.002065 0.004039 -0.038441 11 H 0.001654 0.000066 -0.000051 0.000501 -0.000168 -0.044008 12 C -0.000045 -0.000008 0.000002 0.003962 0.000030 -0.041052 13 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001600 14 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006777 0.000821 -0.001600 0.000082 0.001654 -0.000045 2 H 0.007095 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037954 -0.032378 -0.041052 -0.002065 0.000501 0.003962 5 H 0.005401 -0.001956 -0.002103 0.004039 -0.000168 0.000030 6 C 0.367804 0.363106 0.351932 -0.038441 -0.044008 -0.041052 7 H 0.597698 -0.035490 -0.038441 0.005351 -0.004591 -0.002065 8 H -0.035490 0.596262 -0.044008 -0.004591 0.006302 0.000501 9 C -0.038441 -0.044008 5.054543 0.367804 0.363106 0.388347 10 H 0.005351 -0.004591 0.367804 0.597698 -0.035490 -0.037954 11 H -0.004591 0.006302 0.363106 -0.035490 0.596262 -0.032378 12 C -0.002065 0.000501 0.388347 -0.037954 -0.032378 4.770418 13 C 0.000082 0.001654 -0.032342 -0.006777 0.000821 0.684999 14 H 0.004039 -0.000168 -0.056895 0.005401 -0.001956 0.367100 15 H 0.000005 -0.000051 0.004903 0.000054 -0.000207 -0.024703 16 H 0.000020 0.000066 -0.012414 0.007095 0.000154 -0.035270 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000045 0.000030 0.000002 -0.000008 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001600 -0.002103 -0.000103 0.000191 7 H 0.000082 0.004039 0.000005 0.000020 8 H 0.001654 -0.000168 -0.000051 0.000066 9 C -0.032342 -0.056895 0.004903 -0.012414 10 H -0.006777 0.005401 0.000054 0.007095 11 H 0.000821 -0.001956 -0.000207 0.000154 12 C 0.684999 0.367100 -0.024703 -0.035270 13 C 5.007036 -0.047487 0.365381 0.368716 14 H -0.047487 0.610135 -0.008198 0.006120 15 H 0.365381 -0.008198 0.568435 -0.043775 16 H 0.368716 0.006120 -0.043775 0.574901 Mulliken charges: 1 1 C -0.340436 2 H 0.134205 3 H 0.138257 4 C -0.041884 5 H 0.123976 6 C -0.301869 7 H 0.137767 8 H 0.149984 9 C -0.301869 10 H 0.137767 11 H 0.149984 12 C -0.041884 13 C -0.340436 14 H 0.123976 15 H 0.138257 16 H 0.134205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067974 4 C 0.082092 6 C -0.014118 9 C -0.014118 12 C 0.082092 13 C -0.067974 Electronic spatial extent (au): = 926.1859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3812 YY= -35.8011 ZZ= -40.5351 XY= 0.1556 XZ= -1.1423 YZ= 0.4361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1420 YY= 2.4380 ZZ= -2.2959 XY= 0.1556 XZ= -1.1423 YZ= 0.4361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.3643 YYYY= -100.4500 ZZZZ= -83.7784 XXXY= 8.2706 XXXZ= -27.3049 YYYX= -1.1991 YYYZ= 0.9434 ZZZX= 0.3401 ZZZY= 0.9038 XXYY= -187.0915 XXZZ= -215.8847 YYZZ= -33.4105 XXYZ= 0.1839 YYXZ= -0.4393 ZZXY= 0.0983 N-N= 2.114897005929D+02 E-N=-9.649461458433D+02 KE= 2.322232031053D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C6H10|MYH11|05-Nov -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||opti_anti_2||0,1|C,-4 .2870891274,1.3957417494,0.0436659538|H,-4.9293028542,1.2485213696,0.9 10119541|H,-4.7340032776,1.2055814328,-0.9286278247|C,-3.0208657682,1. 7941401343,0.1708716226|H,-2.4150187855,1.926709126,-0.7277656043|C,-2 .3236146116,2.0699664754,1.4749133116|H,-3.0337599622,1.9611227913,2.3 051919015|H,-1.9714561517,3.1115478186,1.4957128636|C,-1.1056399457,1. 1433263992,1.7079159912|H,-0.3954945947,1.2521700829,0.8776374014|H,-1 .4577984055,0.1017450563,1.6871164394|C,-0.4083887909,1.4191527384,3.0 119576809|C,0.8578345739,1.8175511048,3.139163351|H,-1.0142357791,1.28 65837637,3.9105949066|H,1.3047487215,2.0077114283,4.1114571293|H,1.500 0483089,1.9647714588,2.2727097654||Version=EM64W-G09RevD.01|State=1-A| HF=-234.6117103|RMSD=3.324e-009|RMSF=9.856e-006|Dipole=0.,0.,0.|Quadru pole=0.2930241,-1.6062712,1.3132471,1.0488808,-0.8058598,-0.0056163|PG =C01 [X(C6H10)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 05 19:17:43 2014.