Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2144. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.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; ---------- Anti 631Gd ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.93579 1.40722 0.17158 C -1.65857 1.19747 0.57317 H -3.3931 0.73935 -0.52822 H -3.48692 2.24069 0.55431 H -1.20126 1.86533 1.27297 C -0.86536 -0.00211 0.02233 C 0.63341 0.34933 -0.01993 H -1.20592 -0.23146 -0.96576 H -1.01502 -0.85042 0.65705 H 0.78307 1.19764 -0.65466 H 0.97397 0.57868 0.96815 C 1.42662 -0.85025 -0.57078 C 2.70384 -1.06 -0.16919 H 0.96931 -1.51811 -1.27058 H 3.25496 -1.89347 -0.55192 H 3.16115 -0.39213 0.53061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 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(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 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(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 -2.935792 1.407218 0.171582 2 6 0 -1.658570 1.197468 0.573171 3 1 0 -3.393100 0.739351 -0.528220 4 1 0 -3.486919 2.240691 0.554312 5 1 0 -1.201263 1.865334 1.272975 6 6 0 -0.865360 -0.002111 0.022328 7 6 0 0.633407 0.349331 -0.019935 8 1 0 -1.205922 -0.231460 -0.965759 9 1 0 -1.015023 -0.850420 0.657051 10 1 0 0.783070 1.197640 -0.654658 11 1 0 0.973969 0.578680 0.968152 12 6 0 1.426616 -0.850248 -0.570778 13 6 0 2.703839 -1.059998 -0.169189 14 1 0 0.969309 -1.518114 -1.270582 15 1 0 3.254965 -1.893472 -0.551917 16 1 0 3.161147 -0.392131 0.530614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 C 3.727598 2.514809 4.077159 4.569911 2.708485 8 H 2.640315 2.148263 2.432625 3.691219 3.067328 9 H 3.003658 2.148263 3.096367 3.959266 2.790944 10 H 3.815302 2.732978 4.203143 4.558768 2.845902 11 H 4.075197 2.732978 4.619117 4.778395 2.545589 12 C 4.967682 3.875582 5.075264 5.912915 4.204707 13 C 6.165121 4.967682 6.367042 7.052906 5.087949 14 H 5.087949 4.204707 4.967682 6.108750 4.756972 15 H 7.052906 5.912914 7.150461 7.985490 6.108749 16 H 6.367042 5.075264 6.734949 7.150461 4.967682 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.727598 2.509019 4.075197 3.815302 3.003658 14 H 2.708485 2.272510 2.545589 2.845902 2.790944 15 H 4.569911 3.490808 4.778395 4.558767 3.959267 16 H 4.077159 2.691159 4.619117 4.203143 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432625 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 0.098497 2 6 0 1.882488 0.439272 -0.135328 3 1 0 3.131918 -1.219232 0.210816 4 1 0 3.965229 0.435667 0.170790 5 1 0 1.827576 1.501943 -0.247649 6 6 0 0.604112 -0.413094 -0.239378 7 6 0 -0.604112 0.413094 0.239379 8 1 0 0.705598 -1.284486 0.373220 9 1 0 0.453884 -0.707971 -1.256914 10 1 0 -0.453884 0.707971 1.256914 11 1 0 -0.705598 1.284486 -0.373219 12 6 0 -1.882488 -0.439272 0.135328 13 6 0 -3.077006 0.156562 -0.098496 14 1 0 -1.827576 -1.501943 0.247649 15 1 0 -3.965228 -0.435667 -0.170792 16 1 0 -3.131918 1.219232 -0.210816 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753050 1.3077883 1.2564106 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 210.9458802171 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) = -234.599177125 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 4.20350 4.26123 Alpha virt. eigenvalues -- 4.36672 4.53350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025697 0.665811 0.371992 0.366151 -0.047890 -0.033288 2 C 0.665811 4.818158 -0.035936 -0.026203 0.371782 0.377940 3 H 0.371992 -0.035936 0.571162 -0.042054 0.006091 -0.013363 4 H 0.366151 -0.026203 -0.042054 0.567926 -0.007368 0.004976 5 H -0.047890 0.371782 0.006091 -0.007368 0.596771 -0.055472 6 C -0.033288 0.377940 -0.013363 0.004976 -0.055472 5.031655 7 C 0.001558 -0.038625 0.000262 -0.000160 -0.002554 0.362260 8 H -0.007286 -0.034870 0.005352 0.000090 0.004393 0.377802 9 H -0.003729 -0.033956 0.000691 -0.000198 0.001676 0.372405 10 H 0.000419 -0.000012 0.000017 -0.000020 0.000289 -0.041513 11 H 0.000159 -0.003074 0.000008 0.000007 0.003715 -0.037967 12 C -0.000124 0.003841 -0.000002 0.000002 0.000162 -0.038625 13 C 0.000002 -0.000124 0.000000 0.000000 -0.000007 0.001558 14 H -0.000007 0.000162 0.000001 0.000000 0.000012 -0.002554 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000160 16 H 0.000000 -0.000002 0.000000 0.000000 0.000001 0.000262 7 8 9 10 11 12 1 C 0.001558 -0.007286 -0.003729 0.000419 0.000159 -0.000124 2 C -0.038625 -0.034870 -0.033956 -0.000012 -0.003074 0.003841 3 H 0.000262 0.005352 0.000691 0.000017 0.000008 -0.000002 4 H -0.000160 0.000090 -0.000198 -0.000020 0.000007 0.000002 5 H -0.002554 0.004393 0.001676 0.000289 0.003715 0.000162 6 C 0.362260 0.377802 0.372405 -0.041513 -0.037967 -0.038625 7 C 5.031655 -0.037967 -0.041513 0.372405 0.377802 0.377940 8 H -0.037967 0.578381 -0.035329 -0.005416 0.005401 -0.003074 9 H -0.041513 -0.035329 0.577873 0.006194 -0.005416 -0.000012 10 H 0.372405 -0.005416 0.006194 0.577873 -0.035329 -0.033956 11 H 0.377802 0.005401 -0.005416 -0.035329 0.578381 -0.034870 12 C 0.377940 -0.003074 -0.000012 -0.033956 -0.034870 4.818158 13 C -0.033288 0.000159 0.000419 -0.003729 -0.007286 0.665811 14 H -0.055472 0.003715 0.000289 0.001676 0.004393 0.371782 15 H 0.004976 0.000007 -0.000020 -0.000198 0.000090 -0.026203 16 H -0.013363 0.000008 0.000017 0.000691 0.005352 -0.035936 13 14 15 16 1 C 0.000002 -0.000007 0.000000 0.000000 2 C -0.000124 0.000162 0.000002 -0.000002 3 H 0.000000 0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000007 0.000012 0.000000 0.000001 6 C 0.001558 -0.002554 -0.000160 0.000262 7 C -0.033288 -0.055472 0.004976 -0.013363 8 H 0.000159 0.003715 0.000007 0.000008 9 H 0.000419 0.000289 -0.000020 0.000017 10 H -0.003729 0.001676 -0.000198 0.000691 11 H -0.007286 0.004393 0.000090 0.005352 12 C 0.665811 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 C -0.064893 3 H 0.135779 4 H 0.136851 5 H 0.128401 6 C -0.305917 7 C -0.305917 8 H 0.148633 9 H 0.160610 10 H 0.160610 11 H 0.148633 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 2 C 0.063508 6 C 0.003326 7 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= 11.8833 XXXZ= 13.8299 YYYX= -0.1158 YYYZ= -2.7415 ZZZX= -0.8053 ZZZY= 0.7731 XXYY= -192.6755 XXZZ= -221.7280 YYZZ= -29.9495 XXYZ= -2.7468 YYXZ= 0.6442 ZZXY= -1.0047 N-N= 2.109458802171D+02 E-N=-9.640083866979D+02 KE= 2.323538781470D+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 0.037425350 0.001215962 0.016075022 2 6 -0.033624232 -0.022894545 -0.029418136 3 1 -0.008482109 -0.004963097 -0.008001663 4 1 -0.010256811 0.007870484 0.001895067 5 1 0.008022882 0.005946573 0.009285761 6 6 0.009882908 0.044987302 0.019182539 7 6 -0.009882885 -0.044987281 -0.019182577 8 1 -0.007875757 -0.005928033 -0.014601253 9 1 -0.002147449 -0.016734921 0.009713274 10 1 0.002147441 0.016734928 -0.009713270 11 1 0.007875757 0.005928032 0.014601255 12 6 0.033624236 0.022894554 0.029418124 13 6 -0.037425385 -0.001216030 -0.016074945 14 1 -0.008022889 -0.005946586 -0.009285743 15 1 0.010256830 -0.007870445 -0.001895114 16 1 0.008482113 0.004963104 0.008001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.044987302 RMS 0.018116401 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 0.019927707 RMS 0.008181448 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=-1.46492988D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04351805 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 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R2 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 R3 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 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 2.91018 0.00481 0.00000 0.01604 0.01604 2.92622 R7 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R8 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R9 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R10 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 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 0.00230 0.00000 0.01318 0.01318 2.10758 A2 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A3 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 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 0.01153 0.00000 0.05730 0.05699 1.96762 A8 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A9 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A10 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A11 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A12 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A13 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A14 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 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 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A18 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 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 -0.00687 -0.00688 D4 3.14159 -0.00035 0.00000 -0.00867 -0.00868 3.13291 D5 2.61799 -0.00032 0.00000 -0.04222 -0.04244 2.57556 D6 0.52360 -0.00296 0.00000 -0.06768 -0.06755 0.45605 D7 -1.57080 0.00103 0.00000 -0.02357 -0.02351 -1.59430 D8 -0.52360 -0.00037 0.00000 -0.04401 -0.04421 -0.56781 D9 -2.61799 -0.00300 0.00000 -0.06947 -0.06932 -2.68732 D10 1.57080 0.00098 0.00000 -0.02536 -0.02528 1.54552 D11 -1.04720 0.00215 0.00000 0.02587 0.02571 -1.02149 D12 1.04720 -0.00091 0.00000 -0.01427 -0.01451 1.03269 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00305 0.00000 0.04014 0.04022 1.08742 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00091 0.00000 0.01427 0.01451 -1.03269 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00305 0.00000 -0.04014 -0.04022 -1.08742 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 1.57080 -0.00103 0.00000 0.02357 0.02351 1.59430 D23 -1.57080 -0.00098 0.00000 0.02536 0.02528 -1.54552 D24 -0.52360 0.00296 0.00000 0.06768 0.06755 -0.45605 D25 2.61799 0.00300 0.00000 0.06947 0.06932 2.68732 D26 3.14159 0.00035 0.00000 0.00868 0.00869 -3.13291 D27 0.00000 0.00040 0.00000 0.00994 0.00995 0.00995 D28 0.00000 0.00030 0.00000 0.00689 0.00688 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 0.102081 0.001800 NO RMS Displacement 0.042924 0.001200 NO Predicted change in Energy=-7.921251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955241 1.424144 0.170642 2 6 0 -1.700674 1.176715 0.558165 3 1 0 -3.447119 0.787191 -0.559087 4 1 0 -3.513819 2.265278 0.571945 5 1 0 -1.229627 1.835427 1.284879 6 6 0 -0.871561 0.009449 0.041171 7 6 0 0.639608 0.337771 -0.038778 8 1 0 -1.239225 -0.263076 -0.952065 9 1 0 -1.009201 -0.855378 0.700947 10 1 0 0.777247 1.202598 -0.698554 11 1 0 1.007271 0.610297 0.954458 12 6 0 1.468721 -0.829495 -0.555771 13 6 0 2.723287 -1.076924 -0.168249 14 1 0 0.997674 -1.488207 -1.282486 15 1 0 3.281865 -1.918058 -0.569552 16 1 0 3.215165 -0.439970 0.561480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336163 0.000000 3 H 1.086351 2.109514 0.000000 4 H 1.086536 2.114865 1.862371 0.000000 5 H 2.094856 1.088072 3.068595 2.431168 0.000000 6 C 2.521873 1.522242 2.756572 3.514543 2.238128 7 C 3.761250 2.556773 4.144157 4.619439 2.736618 8 H 2.655540 2.136990 2.476346 3.726790 3.067202 9 H 3.043767 2.151261 3.198306 4.003529 2.762245 10 H 3.838756 2.778508 4.247032 4.599642 2.891716 11 H 4.120463 2.794789 4.707834 4.829652 2.571738 12 C 5.017768 3.912901 5.174859 5.972861 4.215553 13 C 6.214167 5.017768 6.457677 7.114752 5.120440 14 H 5.120440 4.215553 5.045485 6.154765 4.753817 15 H 7.114752 5.972861 7.252428 8.061305 6.154765 16 H 6.457677 5.174859 6.866413 7.252428 5.045486 6 7 8 9 10 6 C 0.000000 7 C 1.548489 0.000000 8 H 1.093601 2.173734 0.000000 9 H 1.096438 2.165494 1.770927 0.000000 10 H 2.165494 1.096438 2.505719 3.063538 0.000000 11 H 2.173734 1.093601 3.073166 2.505719 1.770927 12 C 2.556773 1.522242 2.794789 2.778508 2.151261 13 C 3.761250 2.521873 4.120463 3.838756 3.043767 14 H 2.736618 2.238128 2.571738 2.891716 2.762245 15 H 4.619439 3.514543 4.829652 4.599642 4.003529 16 H 4.144157 2.756572 4.707834 4.247032 3.198306 11 12 13 14 15 11 H 0.000000 12 C 2.136990 0.000000 13 C 2.655540 1.336163 0.000000 14 H 3.067202 1.088072 2.094856 0.000000 15 H 3.726790 2.114865 1.086536 2.431168 0.000000 16 H 2.476346 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 6 0 1.908539 0.407296 -0.138885 3 1 0 3.201824 -1.215255 0.241631 4 1 0 4.000091 0.465781 0.168751 5 1 0 1.836360 1.485504 -0.266000 6 6 0 0.617990 -0.391894 -0.252907 7 6 0 -0.617990 0.391894 0.252907 8 1 0 0.728854 -1.312721 0.326532 9 1 0 0.453431 -0.670218 -1.300586 10 1 0 -0.453431 0.670218 1.300586 11 1 0 -0.728854 1.312721 -0.326532 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 -4.000091 -0.465781 -0.168752 16 1 0 -3.201824 1.215255 -0.241631 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0112618 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 210.0084476308 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: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.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) = -234.607893514 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 0.006421746 0.001334392 0.002513747 2 6 -0.002047252 -0.006164002 -0.006066918 3 1 -0.002434867 0.000803727 -0.000831108 4 1 -0.001642433 -0.000733554 -0.000823125 5 1 0.001223276 -0.000121142 0.002233188 6 6 0.003291526 0.012072431 0.004809804 7 6 -0.003291530 -0.012072437 -0.004809800 8 1 -0.000937357 -0.003592252 -0.001130581 9 1 -0.000048370 -0.002420440 0.000247712 10 1 0.000048375 0.002420435 -0.000247713 11 1 0.000937358 0.003592254 0.001130583 12 6 0.002047261 0.006164021 0.006066897 13 6 -0.006421749 -0.001334394 -0.002513742 14 1 -0.001223282 0.000121133 -0.002233177 15 1 0.001642435 0.000733558 0.000823119 16 1 0.002434865 -0.000803731 0.000831114 ------------------------------------------------------------------- Cartesian Forces: Max 0.012072437 RMS 0.003800790 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 0.005577977 RMS 0.001793189 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=-2.78243057D-03 EMin= 2.33644288D-03 Quartic linear search produced a step of 0.26061. Iteration 1 RMS(Cart)= 0.10084303 RMS(Int)= 0.00422945 Iteration 2 RMS(Cart)= 0.00526489 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 2.52498 -0.00219 -0.00938 0.00164 -0.00774 2.51724 R2 2.05291 0.00119 0.00805 -0.00182 0.00623 2.05914 R3 2.05326 -0.00003 0.00814 -0.00589 0.00226 2.05551 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 2.92622 -0.00394 0.00418 -0.01989 -0.01571 2.91051 R7 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 R8 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R9 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R10 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 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 2.10758 0.00197 0.00344 0.01243 0.01586 2.12344 A2 2.11640 0.00101 0.00573 0.00348 0.00921 2.12561 A3 2.05921 -0.00297 -0.00917 -0.01590 -0.02507 2.03414 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 1.96762 -0.00024 0.01485 -0.00664 0.00805 1.97567 A8 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 A9 1.90931 0.00026 -0.00035 0.00357 0.00319 1.91250 A10 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 A11 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A12 1.88363 -0.00126 -0.00704 -0.02019 -0.02730 1.85633 A13 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A14 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 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 1.90931 0.00026 -0.00035 0.00357 0.00319 1.91250 A18 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 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 2.57556 -0.00066 -0.01106 -0.16391 -0.17501 2.40055 D6 0.45605 -0.00110 -0.01760 -0.17491 -0.19258 0.26347 D7 -1.59430 -0.00039 -0.00613 -0.16483 -0.17094 -1.76524 D8 -0.56781 -0.00086 -0.01152 -0.17963 -0.19113 -0.75894 D9 -2.68732 -0.00129 -0.01807 -0.19063 -0.20871 -2.89602 D10 1.54552 -0.00058 -0.00659 -0.18055 -0.18706 1.35845 D11 -1.02149 0.00031 0.00670 0.00073 0.00736 -1.01413 D12 1.03269 -0.00117 -0.00378 -0.02290 -0.02673 1.00596 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08742 0.00149 0.01048 0.02362 0.03409 1.12150 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03269 0.00117 0.00378 0.02290 0.02673 -1.00596 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08742 -0.00149 -0.01048 -0.02362 -0.03409 -1.12150 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 1.59430 0.00039 0.00613 0.16483 0.17094 1.76524 D23 -1.54552 0.00058 0.00659 0.18055 0.18706 -1.35845 D24 -0.45605 0.00110 0.01760 0.17491 0.19258 -0.26347 D25 2.68732 0.00129 0.01807 0.19063 0.20870 2.89602 D26 -3.13291 0.00044 0.00226 0.02028 0.02259 -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 0.232183 0.001800 NO RMS Displacement 0.101544 0.001200 NO Predicted change in Energy=-2.110774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918085 1.440967 0.142767 2 6 0 -1.701543 1.133850 0.590103 3 1 0 -3.392515 0.875295 -0.658649 4 1 0 -3.490628 2.266273 0.560167 5 1 0 -1.264134 1.736233 1.390152 6 6 0 -0.856849 -0.013861 0.096047 7 6 0 0.624896 0.361082 -0.093654 8 1 0 -1.266405 -0.385942 -0.853805 9 1 0 -0.917988 -0.851360 0.809710 10 1 0 0.686034 1.198580 -0.807317 11 1 0 1.034451 0.733163 0.856198 12 6 0 1.469589 -0.786630 -0.587709 13 6 0 2.686132 -1.093747 -0.140374 14 1 0 1.032180 -1.389013 -1.387759 15 1 0 3.258674 -1.919053 -0.557774 16 1 0 3.160561 -0.528075 0.661043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332068 0.000000 3 H 1.089650 2.117928 0.000000 4 H 1.087730 2.117570 1.852015 0.000000 5 H 2.092536 1.092827 3.077143 2.434562 0.000000 6 C 2.523371 1.508257 2.791015 3.514429 2.214367 7 C 3.711437 2.544997 4.089404 4.582005 2.767879 8 H 2.656841 2.141024 2.479748 3.739082 3.088524 9 H 3.114477 2.145517 3.355696 4.049739 2.674391 10 H 3.735116 2.767218 4.094042 4.522664 2.986820 11 H 4.078298 2.777952 4.681131 4.786899 2.564127 12 C 4.974683 3.889930 5.138782 5.936462 4.213076 13 C 6.157288 4.974683 6.410591 7.066318 5.094693 14 H 5.094693 4.213076 5.023606 6.132807 4.770431 15 H 7.066318 5.936462 7.215045 8.019964 6.132807 16 H 6.410591 5.138782 6.830361 7.215045 5.023606 6 7 8 9 10 6 C 0.000000 7 C 1.540175 0.000000 8 H 1.099272 2.170920 0.000000 9 H 1.102024 2.160225 1.762183 0.000000 10 H 2.160225 1.102024 2.514933 3.064297 0.000000 11 H 2.170920 1.099272 3.077409 2.514933 1.762183 12 C 2.544997 1.508257 2.777952 2.767218 2.145517 13 C 3.711437 2.523371 4.078298 3.735116 3.114477 14 H 2.767879 2.214367 2.564127 2.986820 2.674391 15 H 4.582005 3.514429 4.786899 4.522663 4.049739 16 H 4.089404 2.791015 4.681131 4.094042 3.355696 11 12 13 14 15 11 H 0.000000 12 C 2.141024 0.000000 13 C 2.656841 1.332068 0.000000 14 H 3.088524 1.092827 2.092536 0.000000 15 H 3.739082 2.117570 1.087730 2.434562 0.000000 16 H 2.479748 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 6 0 1.895915 0.401314 -0.165355 3 1 0 3.175219 -1.221709 0.298106 4 1 0 3.979916 0.443903 0.207782 5 1 0 1.841598 1.481977 -0.318613 6 6 0 0.599459 -0.351142 -0.332239 7 6 0 -0.599459 0.351142 0.332239 8 1 0 0.708894 -1.363170 0.082758 9 1 0 0.381271 -0.477488 -1.405033 10 1 0 -0.381271 0.477488 1.405033 11 1 0 -0.708894 1.363170 -0.082758 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 -0.298107 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3371042 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 210.6865662332 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: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.032407 -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 -0.001342667 0.000977594 -0.001343201 2 6 0.001914044 -0.001309145 0.001236892 3 1 0.000113209 0.000431669 0.000679859 4 1 0.000361438 -0.000315735 -0.000565950 5 1 -0.000594520 -0.000925136 0.000227928 6 6 -0.001346873 -0.000062566 -0.000516140 7 6 0.001346872 0.000062566 0.000516140 8 1 -0.000209965 -0.000549087 0.000979706 9 1 0.000378670 0.000872947 -0.000110423 10 1 -0.000378670 -0.000872946 0.000110424 11 1 0.000209964 0.000549087 -0.000979706 12 6 -0.001914050 0.001309136 -0.001236883 13 6 0.001342669 -0.000977593 0.001343200 14 1 0.000594524 0.000925141 -0.000227934 15 1 -0.000361439 0.000315733 0.000565951 16 1 -0.000113208 -0.000431667 -0.000679862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914050 RMS 0.000872034 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=-9.75278043D-04 EMin= 1.55557732D-03 Quartic linear search produced a step of 0.55697. Iteration 1 RMS(Cart)= 0.10806180 RMS(Int)= 0.01388126 Iteration 2 RMS(Cart)= 0.01845417 RMS(Int)= 0.00013439 Iteration 3 RMS(Cart)= 0.00017335 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 2.51724 0.00146 -0.00431 0.00527 0.00096 2.51821 R2 2.05914 -0.00077 0.00347 -0.00401 -0.00054 2.05860 R3 2.05551 -0.00065 0.00126 -0.00214 -0.00088 2.05463 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 2.91051 0.00099 -0.00875 0.01094 0.00218 2.91269 R7 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 R8 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R9 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R10 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 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 2.12344 0.00018 0.00883 -0.00355 0.00527 2.12871 A2 2.12561 0.00007 0.00513 -0.00180 0.00332 2.12893 A3 2.03414 -0.00024 -0.01396 0.00538 -0.00859 2.02555 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 1.97567 -0.00046 0.00448 -0.00343 0.00099 1.97665 A8 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 A9 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A10 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 A11 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A12 1.85633 -0.00018 -0.01521 0.00660 -0.00861 1.84772 A13 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A14 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 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 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A18 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 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 2.40055 -0.00067 -0.09747 -0.13879 -0.23623 2.16432 D6 0.26347 -0.00085 -0.10726 -0.14002 -0.24734 0.01613 D7 -1.76524 -0.00075 -0.09521 -0.14392 -0.23911 -2.00435 D8 -0.75894 -0.00044 -0.10645 -0.10811 -0.21452 -0.97346 D9 -2.89602 -0.00062 -0.11624 -0.10934 -0.22563 -3.12165 D10 1.35845 -0.00052 -0.10419 -0.11323 -0.21740 1.14105 D11 -1.01413 -0.00024 0.00410 -0.00821 -0.00413 -1.01826 D12 1.00596 -0.00021 -0.01489 0.00217 -0.01272 0.99324 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12150 -0.00004 0.01898 -0.01038 0.00859 1.13010 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.00596 0.00021 0.01489 -0.00217 0.01272 -0.99324 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12150 0.00004 -0.01898 0.01038 -0.00859 -1.13010 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 1.76524 0.00075 0.09521 0.14392 0.23911 2.00435 D23 -1.35845 0.00052 0.10419 0.11323 0.21740 -1.14105 D24 -0.26347 0.00085 0.10726 0.14002 0.24734 -0.01613 D25 2.89602 0.00062 0.11624 0.10934 0.22563 3.12165 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 0.249653 0.001800 NO RMS Displacement 0.125093 0.001200 NO Predicted change in Energy=-1.341685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864501 1.455506 0.114575 2 6 0 -1.704681 1.077762 0.651130 3 1 0 -3.282287 0.961985 -0.762128 4 1 0 -3.447938 2.276669 0.523761 5 1 0 -1.325100 1.618431 1.522263 6 6 0 -0.836395 -0.046694 0.163642 7 6 0 0.604441 0.393914 -0.161249 8 1 0 -1.292210 -0.511690 -0.723077 9 1 0 -0.795744 -0.837161 0.931262 10 1 0 0.563790 1.184381 -0.928869 11 1 0 1.060256 0.858910 0.725470 12 6 0 1.472728 -0.730542 -0.648736 13 6 0 2.632547 -1.108286 -0.112182 14 1 0 1.093146 -1.271211 -1.519870 15 1 0 3.215984 -1.929449 -0.521368 16 1 0 3.050334 -0.614765 0.764521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332578 0.000000 3 H 1.089365 2.121212 0.000000 4 H 1.087262 2.119562 1.846441 0.000000 5 H 2.092340 1.093288 3.078952 2.436539 0.000000 6 C 2.524327 1.501987 2.803011 3.513951 2.203934 7 C 3.638216 2.541585 3.973716 4.520595 2.838448 8 H 2.653982 2.141246 2.476621 3.738544 3.095166 9 H 3.194222 2.138123 3.505338 4.110489 2.580587 10 H 3.593810 2.766537 3.856109 4.404224 3.124797 11 H 4.016571 2.774581 4.591433 4.730173 2.627104 12 C 4.916605 3.880147 5.048532 5.884812 4.249559 13 C 6.069760 4.916605 6.300295 6.988179 5.076354 14 H 5.076354 4.249559 4.970489 6.114354 4.842780 15 H 6.988179 5.884812 7.116592 7.949313 6.114354 16 H 6.300295 5.048532 6.702155 7.116592 4.970489 6 7 8 9 10 6 C 0.000000 7 C 1.541331 0.000000 8 H 1.100118 2.175559 0.000000 9 H 1.102601 2.160936 1.757626 0.000000 10 H 2.160936 1.102601 2.522646 3.065135 0.000000 11 H 2.175559 1.100118 3.083980 2.522646 1.757626 12 C 2.541585 1.501987 2.774581 2.766537 2.138123 13 C 3.638216 2.524327 4.016571 3.593810 3.194222 14 H 2.838448 2.203934 2.627104 3.124797 2.580587 15 H 4.520595 3.513951 4.730173 4.404224 4.110489 16 H 3.973716 2.803011 4.591433 3.856109 3.505338 11 12 13 14 15 11 H 0.000000 12 C 2.141246 0.000000 13 C 2.653982 1.332578 0.000000 14 H 3.095166 1.093288 2.092340 0.000000 15 H 3.738544 2.119562 1.087262 2.436539 0.000000 16 H 2.476621 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 6 0 1.884855 0.420184 -0.186157 3 1 0 3.092343 -1.260829 0.278288 4 1 0 3.944342 0.376924 0.313024 5 1 0 1.871954 1.508649 -0.287914 6 6 0 0.573034 -0.265169 -0.441862 7 6 0 -0.573034 0.265169 0.441862 8 1 0 0.684681 -1.349738 -0.295216 9 1 0 0.290057 -0.131481 -1.499114 10 1 0 -0.290057 0.131481 1.499114 11 1 0 -0.684681 1.349738 0.295216 12 6 0 -1.884855 -0.420184 0.186157 13 6 0 -3.025799 0.181211 -0.149006 14 1 0 -1.871954 -1.508649 0.287914 15 1 0 -3.944342 -0.376924 -0.313024 16 1 0 -3.092343 1.260829 -0.278288 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9805817 1.3196489 1.2951852 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 211.2441127620 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: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.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) = -234.611506307 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 -0.001268466 0.000633972 -0.001718040 2 6 0.001093775 0.001634834 0.001927874 3 1 0.000478252 -0.000490554 0.000663630 4 1 0.000548654 -0.000040772 0.000214844 5 1 -0.000763441 -0.000550105 -0.000234977 6 6 -0.002483509 -0.004635064 -0.000699427 7 6 0.002483504 0.004635061 0.000699432 8 1 0.000399277 0.000943585 0.000522245 9 1 0.000722979 0.001307698 -0.000451068 10 1 -0.000722978 -0.001307698 0.000451067 11 1 -0.000399277 -0.000943586 -0.000522244 12 6 -0.001093768 -0.001634825 -0.001927883 13 6 0.001268471 -0.000633964 0.001718034 14 1 0.000763438 0.000550102 0.000234981 15 1 -0.000548657 0.000040767 -0.000214840 16 1 -0.000478254 0.000490552 -0.000663627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635064 RMS 0.001394142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575399 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=-6.29219786D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26285 -0.26285 Iteration 1 RMS(Cart)= 0.04987857 RMS(Int)= 0.00088000 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 2.51821 0.00058 0.00025 0.00071 0.00096 2.51917 R2 2.05860 -0.00050 -0.00014 -0.00119 -0.00133 2.05727 R3 2.05463 -0.00024 -0.00023 -0.00041 -0.00065 2.05398 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 2.91269 0.00158 0.00057 0.00592 0.00650 2.91919 R7 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 R8 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R9 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R10 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 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 2.12871 -0.00054 0.00139 -0.00470 -0.00334 2.12536 A2 2.12893 -0.00027 0.00087 -0.00230 -0.00146 2.12747 A3 2.02555 0.00081 -0.00226 0.00705 0.00476 2.03031 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 1.97665 -0.00081 0.00026 -0.00657 -0.00633 1.97032 A8 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 A9 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A10 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 A11 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A12 1.84772 0.00036 -0.00226 0.01091 0.00865 1.85637 A13 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A14 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 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 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A18 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 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 2.16432 -0.00013 -0.06209 -0.03176 -0.09384 2.07048 D6 0.01613 0.00018 -0.06501 -0.02297 -0.08799 -0.07186 D7 -2.00435 -0.00059 -0.06285 -0.03750 -0.10035 -2.10471 D8 -0.97346 -0.00013 -0.05639 -0.03779 -0.09417 -1.06763 D9 -3.12165 0.00018 -0.05931 -0.02900 -0.08831 3.07322 D10 1.14105 -0.00059 -0.05714 -0.04353 -0.10068 1.04037 D11 -1.01826 -0.00009 -0.00109 -0.00137 -0.00244 -1.02070 D12 0.99324 0.00030 -0.00334 0.00859 0.00524 0.99848 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.13010 -0.00039 0.00226 -0.00996 -0.00769 1.12241 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.99324 -0.00030 0.00334 -0.00859 -0.00524 -0.99848 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.13010 0.00039 -0.00226 0.00996 0.00769 -1.12241 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 2.00435 0.00059 0.06285 0.03750 0.10035 2.10471 D23 -1.14105 0.00059 0.05714 0.04352 0.10068 -1.04037 D24 -0.01613 -0.00018 0.06501 0.02297 0.08799 0.07186 D25 3.12165 -0.00018 0.05931 0.02900 0.08831 -3.07322 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 0.107346 0.001800 NO RMS Displacement 0.049995 0.001200 NO Predicted change in Energy=-1.776808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835870 1.463335 0.101636 2 6 0 -1.702793 1.060500 0.676944 3 1 0 -3.225482 0.984147 -0.794895 4 1 0 -3.426561 2.280877 0.506734 5 1 0 -1.356404 1.572873 1.577251 6 6 0 -0.827186 -0.060912 0.190294 7 6 0 0.595233 0.408132 -0.187901 8 1 0 -1.297147 -0.551996 -0.672919 9 1 0 -0.740640 -0.828477 0.974531 10 1 0 0.508686 1.175697 -0.972138 11 1 0 1.065193 0.899216 0.675312 12 6 0 1.470839 -0.713279 -0.674550 13 6 0 2.603917 -1.116114 -0.099242 14 1 0 1.124451 -1.225653 -1.574858 15 1 0 3.194607 -1.933657 -0.504341 16 1 0 2.993529 -0.636927 0.797288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333087 0.000000 3 H 1.088662 2.119132 0.000000 4 H 1.086920 2.118884 1.848290 0.000000 5 H 2.092430 1.092275 3.076870 2.435739 0.000000 6 C 2.523093 1.503688 2.795455 3.512955 2.207482 7 C 3.601354 2.540563 3.911278 4.490491 2.877720 8 H 2.651257 2.141686 2.468419 3.735124 3.095456 9 H 3.225575 2.140684 3.548368 4.135346 2.551258 10 H 3.524455 2.761047 3.743277 4.346798 3.183661 11 H 3.983169 2.772681 4.536366 4.702474 2.670476 12 C 4.887521 3.878758 4.995115 5.860454 4.276728 13 C 6.023719 4.887521 6.235136 6.947907 5.072024 14 H 5.072024 4.276728 4.940999 6.110686 4.891030 15 H 6.947907 5.860454 7.058013 7.913560 6.110686 16 H 6.235136 4.995115 6.621105 7.058013 4.940999 6 7 8 9 10 6 C 0.000000 7 C 1.544769 0.000000 8 H 1.098710 2.176739 0.000000 9 H 1.100760 2.159862 1.760748 0.000000 10 H 2.159862 1.100760 2.517040 3.060563 0.000000 11 H 2.176739 1.098710 3.082920 2.517040 1.760748 12 C 2.540563 1.503688 2.772681 2.761047 2.140684 13 C 3.601354 2.523093 3.983169 3.524455 3.225575 14 H 2.877720 2.207482 2.670476 3.183661 2.551258 15 H 4.490491 3.512955 4.702474 4.346798 4.135346 16 H 3.911278 2.795455 4.536366 3.743277 3.548368 11 12 13 14 15 11 H 0.000000 12 C 2.141686 0.000000 13 C 2.651257 1.333087 0.000000 14 H 3.095456 1.092275 2.092430 0.000000 15 H 3.735124 2.118884 1.086920 2.435739 0.000000 16 H 2.468419 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 6 0 1.880477 0.440662 -0.175540 3 1 0 3.041769 -1.290179 0.206964 4 1 0 3.926744 0.325036 0.362131 5 1 0 1.893292 1.531865 -0.222217 6 6 0 0.560401 -0.207384 -0.489408 7 6 0 -0.560401 0.207384 0.489408 8 1 0 0.671866 -1.300408 -0.483358 9 1 0 0.247787 0.066797 -1.508609 10 1 0 -0.247787 -0.066797 1.508609 11 1 0 -0.671866 1.300408 0.483358 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): 16.3421690 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 211.4726596869 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: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.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) = -234.611683562 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 -0.000707740 -0.000084085 -0.000340819 2 6 0.000217457 0.000113049 0.001019067 3 1 0.000241548 -0.000093246 0.000017641 4 1 0.000254225 0.000162825 -0.000033472 5 1 0.000005034 0.000092371 -0.000298742 6 6 -0.001429703 -0.001778944 0.000066960 7 6 0.001429709 0.001778949 -0.000066966 8 1 0.000206832 0.000488174 0.000058348 9 1 0.000187407 0.000490666 -0.000284995 10 1 -0.000187409 -0.000490664 0.000284996 11 1 -0.000206832 -0.000488173 -0.000058348 12 6 -0.000217468 -0.000113063 -0.001019055 13 6 0.000707738 0.000084081 0.000340823 14 1 -0.000005030 -0.000092365 0.000298737 15 1 -0.000254222 -0.000162823 0.000033470 16 1 -0.000241545 0.000093249 -0.000017644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778949 RMS 0.000571361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166613 RMS 0.000267717 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 9.9088D-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=-1.39767202D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12163 -0.19419 0.07255 Iteration 1 RMS(Cart)= 0.00614330 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 2.51917 0.00033 0.00005 0.00077 0.00081 2.51998 R2 2.05727 -0.00006 -0.00012 -0.00022 -0.00035 2.05693 R3 2.05398 -0.00003 -0.00001 -0.00021 -0.00022 2.05376 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 2.91919 0.00117 0.00063 0.00407 0.00470 2.92389 R7 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 R8 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R9 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R10 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 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 2.12536 -0.00023 -0.00079 -0.00118 -0.00199 2.12338 A2 2.12747 -0.00005 -0.00042 -0.00020 -0.00064 2.12683 A3 2.03031 0.00028 0.00120 0.00149 0.00268 2.03298 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 1.97032 -0.00028 -0.00084 -0.00218 -0.00303 1.96729 A8 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 A9 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A10 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 A11 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A12 1.85637 0.00017 0.00168 0.00320 0.00488 1.86124 A13 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A14 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 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 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A18 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 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 2.07048 -0.00008 0.00572 -0.01180 -0.00608 2.06440 D6 -0.07186 0.00010 0.00724 -0.00859 -0.00135 -0.07321 D7 -2.10471 -0.00023 0.00514 -0.01311 -0.00798 -2.11269 D8 -1.06763 0.00013 0.00411 0.00671 0.01083 -1.05680 D9 3.07322 0.00030 0.00563 0.00993 0.01556 3.08878 D10 1.04037 -0.00003 0.00353 0.00540 0.00893 1.04930 D11 -1.02070 0.00000 0.00000 0.00001 0.00002 -1.02068 D12 0.99848 0.00016 0.00156 0.00283 0.00439 1.00287 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12241 -0.00015 -0.00156 -0.00282 -0.00438 1.11803 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.99848 -0.00016 -0.00156 -0.00283 -0.00439 -1.00287 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12241 0.00015 0.00156 0.00282 0.00438 -1.11803 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 2.10471 0.00023 -0.00514 0.01311 0.00798 2.11269 D23 -1.04037 0.00003 -0.00353 -0.00540 -0.00893 -1.04930 D24 0.07186 -0.00010 -0.00724 0.00859 0.00135 0.07321 D25 -3.07322 -0.00030 -0.00563 -0.00993 -0.01556 -3.08878 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 0.014576 0.001800 NO RMS Displacement 0.006168 0.001200 NO Predicted change in Energy=-2.688044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834228 1.459890 0.102917 2 6 0 -1.703325 1.055521 0.682410 3 1 0 -3.220836 0.978278 -0.793392 4 1 0 -3.418847 2.285562 0.499939 5 1 0 -1.352569 1.574081 1.576905 6 6 0 -0.827202 -0.064571 0.190740 7 6 0 0.595249 0.411791 -0.188347 8 1 0 -1.296581 -0.549608 -0.675212 9 1 0 -0.735633 -0.833786 0.971245 10 1 0 0.503679 1.181006 -0.968852 11 1 0 1.064627 0.896828 0.677605 12 6 0 1.471371 -0.708301 -0.680016 13 6 0 2.602275 -1.112670 -0.100523 14 1 0 1.120616 -1.226861 -1.574512 15 1 0 3.186894 -1.938342 -0.497546 16 1 0 2.988883 -0.631058 0.795786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333517 0.000000 3 H 1.088478 2.118206 0.000000 4 H 1.086803 2.118800 1.849569 0.000000 5 H 2.093083 1.091813 3.076315 2.436302 0.000000 6 C 2.521874 1.504638 2.790257 3.512172 2.209670 7 C 3.597869 2.540875 3.905060 4.483048 2.874200 8 H 2.647249 2.141265 2.459911 3.731379 3.096000 9 H 3.227855 2.142273 3.545950 4.141510 2.558370 10 H 3.516830 2.759217 3.734153 4.331698 3.175066 11 H 3.981003 2.772502 4.531630 4.696987 2.666505 12 C 4.883874 3.878914 4.987406 5.854037 4.275231 13 C 6.017891 4.883874 6.225814 6.939917 5.066871 14 H 5.066871 4.275231 4.931632 6.103047 4.888081 15 H 6.939917 5.854037 7.046503 7.903933 6.103047 16 H 6.225814 4.987406 6.608787 7.046503 4.931632 6 7 8 9 10 6 C 0.000000 7 C 1.547255 0.000000 8 H 1.097930 2.177234 0.000000 9 H 1.099665 2.160408 1.762453 0.000000 10 H 2.160408 1.099665 2.514396 3.059291 0.000000 11 H 2.177234 1.097930 3.081817 2.514396 1.762453 12 C 2.540875 1.504638 2.772502 2.759217 2.142273 13 C 3.597869 2.521874 3.981003 3.516830 3.227855 14 H 2.874200 2.209670 2.666505 3.175066 2.558370 15 H 4.483048 3.512172 4.696988 4.331698 4.141510 16 H 3.905060 2.790257 4.531630 3.734153 3.545950 11 12 13 14 15 11 H 0.000000 12 C 2.141265 0.000000 13 C 2.647249 1.333517 0.000000 14 H 3.096000 1.091813 2.093083 0.000000 15 H 3.731379 2.118800 1.086803 2.436302 0.000000 16 H 2.459911 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 6 0 1.879724 0.441884 -0.181297 3 1 0 3.034873 -1.290574 0.207317 4 1 0 3.920705 0.324345 0.375386 5 1 0 1.890783 1.532962 -0.219783 6 6 0 0.559363 -0.209462 -0.491669 7 6 0 -0.559363 0.209462 0.491669 8 1 0 0.672375 -1.301475 -0.477990 9 1 0 0.242149 0.061594 -1.509101 10 1 0 -0.242149 -0.061594 1.509101 11 1 0 -0.672375 1.301475 0.477990 12 6 0 -1.879724 -0.441884 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 -0.375385 16 1 0 -3.034873 1.290574 -0.207317 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2493545 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 211.4936567520 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: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.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 0.000113328 0.000083400 -0.000048353 2 6 0.000356325 0.000234851 -0.000470650 3 1 -0.000049051 -0.000069239 0.000031319 4 1 -0.000113285 -0.000072553 0.000081429 5 1 -0.000053134 -0.000124271 0.000130057 6 6 -0.000543422 -0.000237924 0.000317022 7 6 0.000543418 0.000237922 -0.000317017 8 1 -0.000029972 0.000023212 -0.000026005 9 1 0.000102863 -0.000092936 -0.000030071 10 1 -0.000102862 0.000092934 0.000030070 11 1 0.000029972 -0.000023212 0.000026006 12 6 -0.000356318 -0.000234841 0.000470640 13 6 -0.000113326 -0.000083395 0.000048350 14 1 0.000053131 0.000124267 -0.000130054 15 1 0.000113282 0.000072550 -0.000081426 16 1 0.000049049 0.000069237 -0.000031317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543422 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 0.000261292 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=-2.04142422D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74012 0.36550 -0.16944 0.06382 Iteration 1 RMS(Cart)= 0.00304245 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000849 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 2.51998 0.00000 -0.00017 0.00024 0.00007 2.52005 R2 2.05693 0.00002 -0.00002 0.00006 0.00004 2.05697 R3 2.05376 0.00004 0.00005 0.00004 0.00009 2.05385 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 2.92389 0.00026 -0.00067 0.00168 0.00101 2.92490 R7 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 R8 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R9 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R10 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 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 2.12338 -0.00002 -0.00017 -0.00005 -0.00022 2.12315 A2 2.12683 0.00003 -0.00020 0.00034 0.00014 2.12696 A3 2.03298 -0.00001 0.00036 -0.00028 0.00007 2.03306 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 1.96729 -0.00022 0.00006 -0.00084 -0.00079 1.96650 A8 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 A9 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A10 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 A11 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A12 1.86124 -0.00002 0.00020 0.00015 0.00035 1.86159 A13 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A14 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 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 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A18 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 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 2.06440 0.00009 0.00674 0.00019 0.00693 2.07134 D6 -0.07321 0.00011 0.00684 0.00096 0.00781 -0.06540 D7 -2.11269 0.00003 0.00673 0.00025 0.00698 -2.10570 D8 -1.05680 -0.00006 0.00093 -0.00068 0.00026 -1.05654 D9 3.08878 -0.00004 0.00103 0.00010 0.00113 3.08991 D10 1.04930 -0.00012 0.00092 -0.00061 0.00031 1.04960 D11 -1.02068 0.00006 0.00000 0.00079 0.00079 -1.01989 D12 1.00287 0.00006 0.00022 0.00088 0.00111 1.00398 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11803 0.00000 -0.00022 -0.00010 -0.00032 1.11772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00287 -0.00006 -0.00022 -0.00088 -0.00111 -1.00398 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11803 0.00000 0.00022 0.00010 0.00032 -1.11772 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 2.11269 -0.00003 -0.00673 -0.00025 -0.00698 2.10570 D23 -1.04930 0.00012 -0.00092 0.00061 -0.00031 -1.04960 D24 0.07321 -0.00011 -0.00684 -0.00096 -0.00781 0.06540 D25 -3.08878 0.00004 -0.00103 -0.00010 -0.00113 -3.08991 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 0.006241 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-4.585510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835239 1.460466 0.102769 2 6 0 -1.702281 1.058354 0.679896 3 1 0 -3.223776 0.976446 -0.791435 4 1 0 -3.421433 2.284197 0.501626 5 1 0 -1.351539 1.576107 1.574886 6 6 0 -0.828154 -0.063575 0.189503 7 6 0 0.596200 0.410795 -0.187110 8 1 0 -1.297256 -0.546506 -0.677771 9 1 0 -0.738935 -0.833819 0.969293 10 1 0 0.506982 1.181039 -0.966899 11 1 0 1.065302 0.893726 0.680164 12 6 0 1.470328 -0.711134 -0.677503 13 6 0 2.603285 -1.113246 -0.100376 14 1 0 1.119586 -1.228887 -1.572492 15 1 0 3.189479 -1.936977 -0.499232 16 1 0 2.991823 -0.629226 0.793828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333553 0.000000 3 H 1.088502 2.118129 0.000000 4 H 1.086850 2.118951 1.849671 0.000000 5 H 2.093291 1.091831 3.076416 2.436747 0.000000 6 C 2.521629 1.504430 2.789783 3.512058 2.209474 7 C 3.600085 2.540482 3.908630 4.486130 2.873373 8 H 2.646237 2.140766 2.458411 3.730413 3.095625 9 H 3.226313 2.142919 3.542831 4.139629 2.559252 10 H 3.520328 2.758230 3.740482 4.336584 3.173460 11 H 3.983566 2.772475 4.535266 4.700646 2.665951 12 C 4.884934 3.878024 4.989541 5.855909 4.274068 13 C 6.020200 4.884934 6.228886 6.942784 5.067520 14 H 5.067520 4.274068 4.933390 6.104471 4.886762 15 H 6.942784 5.855909 7.050054 7.907223 6.104471 16 H 6.228886 4.989541 6.612482 7.050054 4.933390 6 7 8 9 10 6 C 0.000000 7 C 1.547789 0.000000 8 H 1.097926 2.177694 0.000000 9 H 1.099685 2.160768 1.762693 0.000000 10 H 2.160768 1.099685 2.514613 3.059543 0.000000 11 H 2.177694 1.097926 3.082196 2.514613 1.762693 12 C 2.540482 1.504430 2.772475 2.758230 2.142919 13 C 3.600085 2.521629 3.983566 3.520328 3.226313 14 H 2.873373 2.209474 2.665951 3.173460 2.559252 15 H 4.486130 3.512058 4.700646 4.336584 4.139629 16 H 3.908630 2.789783 4.535266 3.740482 3.542831 11 12 13 14 15 11 H 0.000000 12 C 2.140766 0.000000 13 C 2.646237 1.333553 0.000000 14 H 3.095625 1.091831 2.093291 0.000000 15 H 3.730413 2.118951 1.086850 2.436747 0.000000 16 H 2.458411 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 6 0 1.879549 0.440901 -0.180749 3 1 0 3.037287 -1.289036 0.210950 4 1 0 3.922703 0.327210 0.369292 5 1 0 1.890105 1.531704 -0.226925 6 6 0 0.560372 -0.213212 -0.489323 7 6 0 -0.560372 0.213212 0.489323 8 1 0 0.674097 -1.304993 -0.466445 9 1 0 0.244352 0.049565 -1.509316 10 1 0 -0.244352 -0.049565 1.509316 11 1 0 -0.674097 1.304993 0.466445 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 211.4818465792 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: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.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 0.000064299 0.000005651 0.000051864 2 6 -0.000012329 -0.000061752 -0.000094406 3 1 -0.000008554 0.000004607 -0.000006472 4 1 -0.000020002 -0.000010161 -0.000007072 5 1 0.000006961 -0.000003197 0.000023707 6 6 -0.000178657 0.000084986 0.000059438 7 6 0.000178657 -0.000084986 -0.000059438 8 1 0.000010384 -0.000026932 -0.000019481 9 1 0.000033064 -0.000016570 -0.000000632 10 1 -0.000033064 0.000016570 0.000000632 11 1 -0.000010384 0.000026932 0.000019481 12 6 0.000012330 0.000061753 0.000094405 13 6 -0.000064299 -0.000005651 -0.000051864 14 1 -0.000006962 0.000003197 -0.000023707 15 1 0.000020002 0.000010161 0.000007072 16 1 0.000008553 -0.000004607 0.000006473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178657 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 6.4019D-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=-8.53058131D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12711 -0.10601 -0.03159 0.02778 -0.01728 Iteration 1 RMS(Cart)= 0.00130364 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 2.52005 -0.00005 0.00003 -0.00013 -0.00010 2.51995 R2 2.05697 0.00001 0.00000 0.00001 0.00002 2.05699 R3 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 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 2.92490 0.00009 0.00020 0.00027 0.00047 2.92536 R7 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 R8 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R9 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R10 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 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 2.12315 0.00000 0.00006 -0.00005 0.00001 2.12316 A2 2.12696 0.00002 0.00008 0.00008 0.00015 2.12712 A3 2.03306 -0.00002 -0.00013 -0.00003 -0.00016 2.03290 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 1.96650 0.00000 -0.00008 0.00004 -0.00004 1.96645 A8 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 A9 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A10 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 A11 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A12 1.86159 0.00000 -0.00009 0.00009 0.00000 1.86159 A13 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A14 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 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 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A18 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 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 2.07134 0.00000 -0.00234 0.00009 -0.00225 2.06909 D6 -0.06540 0.00000 -0.00239 0.00001 -0.00238 -0.06778 D7 -2.10570 -0.00002 -0.00236 -0.00032 -0.00268 -2.10838 D8 -1.05654 0.00000 -0.00246 0.00023 -0.00223 -1.05877 D9 3.08991 0.00000 -0.00250 0.00015 -0.00235 3.08755 D10 1.04960 -0.00002 -0.00247 -0.00018 -0.00266 1.04695 D11 -1.01989 0.00000 0.00006 -0.00014 -0.00009 -1.01998 D12 1.00398 -0.00002 -0.00004 -0.00032 -0.00036 1.00362 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11772 0.00002 0.00010 0.00017 0.00027 1.11799 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00398 0.00002 0.00004 0.00032 0.00036 -1.00362 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11772 -0.00002 -0.00010 -0.00017 -0.00027 -1.11799 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 2.10570 0.00002 0.00236 0.00032 0.00268 2.10838 D23 -1.04960 0.00002 0.00247 0.00018 0.00266 -1.04695 D24 0.06540 0.00000 0.00239 -0.00001 0.00238 0.06778 D25 -3.08991 0.00000 0.00250 -0.00015 0.00235 -3.08755 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 0.002857 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.401074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834559 1.460707 0.102494 2 6 0 -1.702297 1.057783 0.680300 3 1 0 -3.222530 0.977434 -0.792369 4 1 0 -3.420982 2.284262 0.501384 5 1 0 -1.352191 1.574797 1.576010 6 6 0 -0.828016 -0.063886 0.190141 7 6 0 0.596062 0.411106 -0.187748 8 1 0 -1.297215 -0.547965 -0.676482 9 1 0 -0.737423 -0.833478 0.970436 10 1 0 0.505470 1.180698 -0.968043 11 1 0 1.065262 0.895185 0.678875 12 6 0 1.470344 -0.710563 -0.677907 13 6 0 2.602605 -1.113487 -0.100100 14 1 0 1.120237 -1.227577 -1.573616 15 1 0 3.189028 -1.937042 -0.498990 16 1 0 2.990577 -0.630214 0.794762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333501 0.000000 3 H 1.088510 2.118093 0.000000 4 H 1.086853 2.118995 1.849589 0.000000 5 H 2.093246 1.091867 3.076399 2.436813 0.000000 6 C 2.521563 1.504249 2.789870 3.512000 2.209224 7 C 3.599314 2.540503 3.907422 4.485561 2.874144 8 H 2.646694 2.140881 2.459087 3.730852 3.095619 9 H 3.227164 2.142902 3.544382 4.140266 2.558212 10 H 3.518557 2.757966 3.737668 4.335215 3.174653 11 H 3.982541 2.772332 4.533926 4.699726 2.666608 12 C 4.884222 3.877811 4.988537 5.855320 4.274308 13 C 6.019158 4.884222 6.227631 6.941908 5.067211 14 H 5.067211 4.274308 4.932753 6.104204 4.887366 15 H 6.941908 5.855320 7.048995 7.906478 6.104204 16 H 6.227631 4.988537 6.611068 7.048995 4.932753 6 7 8 9 10 6 C 0.000000 7 C 1.548036 0.000000 8 H 1.097960 2.177883 0.000000 9 H 1.099700 2.160686 1.762732 0.000000 10 H 2.160686 1.099700 2.514549 3.059312 0.000000 11 H 2.177883 1.097960 3.082364 2.514549 1.762732 12 C 2.540503 1.504249 2.772332 2.757966 2.142902 13 C 3.599314 2.521563 3.982541 3.518557 3.227164 14 H 2.874144 2.209224 2.666608 3.174653 2.558212 15 H 4.485561 3.512000 4.699726 4.335215 4.140266 16 H 3.907422 2.789870 4.533926 3.737668 3.544382 11 12 13 14 15 11 H 0.000000 12 C 2.140881 0.000000 13 C 2.646694 1.333501 0.000000 14 H 3.095619 1.091867 2.093246 0.000000 15 H 3.730852 2.118995 1.086853 2.436813 0.000000 16 H 2.459087 2.118093 1.088510 3.076399 1.849589 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=CI [X(C6H10)] Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718582 1.287097 -0.101297 2 6 0 1.586320 0.884173 -0.679104 3 1 0 3.106554 0.803824 0.793566 4 1 0 3.305005 2.110652 -0.500187 5 1 0 1.236214 1.401187 -1.574813 6 6 0 0.712039 -0.237496 -0.188945 7 6 0 -0.712039 0.237496 0.188945 8 1 0 1.181239 -0.721575 0.677678 9 1 0 0.621447 -1.007088 -0.969240 10 1 0 -0.621447 1.007088 0.969240 11 1 0 -1.181239 0.721575 -0.677678 12 6 0 -1.586320 -0.884173 0.679104 13 6 0 -2.718582 -1.287097 0.101297 14 1 0 -1.236214 -1.401187 1.574813 15 1 0 -3.305005 -2.110652 0.500187 16 1 0 -3.106554 -0.803824 -0.793566 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729249 1.3349183 1.3145180 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4897006050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.865455 0.446867 0.046567 -0.221651 Ang= 60.13 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611703810 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039094 0.000004007 -0.000005379 2 6 0.000037905 0.000056021 0.000034955 3 1 0.000021663 -0.000043068 -0.000005608 4 1 0.000003753 -0.000000763 0.000001416 5 1 0.000008893 -0.000015133 -0.000014874 6 6 -0.000047768 0.000016184 0.000027538 7 6 0.000047768 -0.000016184 -0.000027538 8 1 0.000007148 -0.000024024 -0.000017807 9 1 -0.000043735 -0.000017285 0.000019275 10 1 0.000043735 0.000017285 -0.000019275 11 1 -0.000007148 0.000024024 0.000017807 12 6 -0.000037905 -0.000056021 -0.000034955 13 6 0.000039094 -0.000004007 0.000005379 14 1 -0.000008893 0.000015133 0.000014874 15 1 -0.000003753 0.000000763 -0.000001416 16 1 -0.000021663 0.000043068 0.000005608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056021 RMS 0.000026694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071169 RMS 0.000024897 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= 6.55D-06 DEPred=-1.40D-07 R=-4.68D+01 Trust test=-4.68D+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 0.00388 0.01250 0.01503 Eigenvalues --- 0.02665 0.02681 0.02681 0.02881 0.03911 Eigenvalues --- 0.04110 0.04996 0.05310 0.07416 0.09210 Eigenvalues --- 0.12789 0.13232 0.14816 0.15959 0.15999 Eigenvalues --- 0.16000 0.16000 0.17104 0.20243 0.21942 Eigenvalues --- 0.22000 0.23911 0.25694 0.28214 0.28519 Eigenvalues --- 0.36801 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37824 0.38682 Eigenvalues --- 0.53930 0.54052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.73711599D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.58261 0.52182 -0.10008 -0.01284 0.00848 Iteration 1 RMS(Cart)= 0.00122151 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51995 0.00000 0.00004 -0.00006 -0.00002 2.51993 R2 2.05699 0.00001 0.00001 0.00001 0.00002 2.05701 R3 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R4 2.06333 -0.00002 -0.00001 0.00000 -0.00001 2.06332 R5 2.84262 -0.00001 0.00008 -0.00016 -0.00008 2.84254 R6 2.92536 0.00007 -0.00012 0.00035 0.00022 2.92559 R7 2.07484 0.00002 -0.00001 0.00006 0.00005 2.07489 R8 2.07813 0.00002 0.00001 0.00003 0.00004 2.07817 R9 2.07813 0.00002 0.00001 0.00003 0.00004 2.07817 R10 2.07484 0.00002 -0.00001 0.00006 0.00005 2.07489 R11 2.84262 -0.00001 0.00008 -0.00016 -0.00008 2.84254 R12 2.51995 0.00000 0.00004 -0.00006 -0.00002 2.51993 R13 2.06333 -0.00002 -0.00001 0.00000 -0.00001 2.06332 R14 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R15 2.05699 0.00001 0.00001 0.00001 0.00002 2.05701 A1 2.12316 -0.00005 -0.00001 -0.00018 -0.00019 2.12297 A2 2.12712 0.00002 -0.00004 0.00013 0.00009 2.12721 A3 2.03290 0.00003 0.00005 0.00005 0.00010 2.03299 A4 2.07675 0.00006 0.00004 0.00012 0.00016 2.07691 A5 2.18660 -0.00007 -0.00008 -0.00007 -0.00015 2.18645 A6 2.01976 0.00002 0.00004 -0.00004 0.00000 2.01976 A7 1.96645 0.00000 -0.00002 0.00007 0.00004 1.96649 A8 1.91514 0.00002 -0.00019 0.00031 0.00012 1.91526 A9 1.91612 -0.00003 0.00002 -0.00011 -0.00008 1.91604 A10 1.91317 -0.00002 0.00003 -0.00012 -0.00009 1.91308 A11 1.88826 0.00004 0.00018 -0.00008 0.00011 1.88836 A12 1.86159 -0.00001 -0.00002 -0.00009 -0.00011 1.86148 A13 1.88826 0.00004 0.00018 -0.00008 0.00011 1.88836 A14 1.91317 -0.00002 0.00003 -0.00012 -0.00009 1.91308 A15 1.96645 0.00000 -0.00002 0.00007 0.00004 1.96649 A16 1.86159 -0.00001 -0.00002 -0.00009 -0.00011 1.86148 A17 1.91612 -0.00003 0.00002 -0.00011 -0.00008 1.91604 A18 1.91514 0.00002 -0.00019 0.00031 0.00012 1.91526 A19 2.18660 -0.00007 -0.00008 -0.00007 -0.00015 2.18645 A20 2.01976 0.00002 0.00004 -0.00004 0.00000 2.01976 A21 2.07675 0.00006 0.00004 0.00012 0.00016 2.07691 A22 2.12712 0.00002 -0.00004 0.00013 0.00009 2.12721 A23 2.12316 -0.00005 -0.00001 -0.00018 -0.00019 2.12297 A24 2.03290 0.00003 0.00005 0.00005 0.00010 2.03299 D1 3.14007 0.00001 0.00025 0.00011 0.00036 3.14043 D2 0.01262 0.00000 -0.00040 0.00005 -0.00035 0.01227 D3 -0.00678 0.00000 0.00011 0.00009 0.00020 -0.00659 D4 -3.13423 -0.00001 -0.00054 0.00003 -0.00051 -3.13474 D5 2.06909 0.00000 0.00243 0.00004 0.00247 2.07156 D6 -0.06778 0.00001 0.00255 -0.00008 0.00247 -0.06531 D7 -2.10838 0.00003 0.00266 -0.00008 0.00258 -2.10580 D8 -1.05877 -0.00001 0.00180 -0.00002 0.00178 -1.05698 D9 3.08755 0.00000 0.00192 -0.00014 0.00178 3.08933 D10 1.04695 0.00002 0.00203 -0.00014 0.00189 1.04884 D11 -1.01998 -0.00001 0.00014 -0.00014 0.00000 -1.01998 D12 1.00362 -0.00001 0.00024 -0.00036 -0.00012 1.00351 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11799 0.00000 -0.00010 0.00022 0.00012 1.11810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00362 0.00001 -0.00024 0.00036 0.00012 -1.00351 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11799 0.00000 0.00010 -0.00022 -0.00012 -1.11810 D19 1.01998 0.00001 -0.00014 0.00014 0.00000 1.01998 D20 -2.06909 0.00000 -0.00243 -0.00004 -0.00247 -2.07156 D21 1.05877 0.00001 -0.00180 0.00002 -0.00178 1.05698 D22 2.10838 -0.00003 -0.00266 0.00008 -0.00258 2.10580 D23 -1.04695 -0.00002 -0.00203 0.00014 -0.00189 -1.04884 D24 0.06778 -0.00001 -0.00255 0.00008 -0.00247 0.06531 D25 -3.08755 0.00000 -0.00192 0.00014 -0.00178 -3.08933 D26 3.13423 0.00001 0.00054 -0.00003 0.00051 3.13474 D27 -0.01262 0.00000 0.00040 -0.00005 0.00035 -0.01227 D28 0.00678 0.00000 -0.00011 -0.00009 -0.00020 0.00659 D29 -3.14007 -0.00001 -0.00025 -0.00011 -0.00036 -3.14043 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002969 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-1.538676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835139 1.460615 0.102753 2 6 0 -1.702199 1.058452 0.679734 3 1 0 -3.223630 0.976516 -0.791453 4 1 0 -3.421620 2.284102 0.501698 5 1 0 -1.351470 1.575817 1.574991 6 6 0 -0.828373 -0.063496 0.189526 7 6 0 0.596420 0.410716 -0.187132 8 1 0 -1.297217 -0.546828 -0.677739 9 1 0 -0.738995 -0.833636 0.969452 10 1 0 0.507041 1.180856 -0.967058 11 1 0 1.065263 0.894048 0.680133 12 6 0 1.470245 -0.711231 -0.677341 13 6 0 2.603185 -1.113395 -0.100359 14 1 0 1.119517 -1.228597 -1.572598 15 1 0 3.189666 -1.936882 -0.499304 16 1 0 2.991676 -0.629296 0.793846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333490 0.000000 3 H 1.088522 2.117984 0.000000 4 H 1.086852 2.119039 1.849654 0.000000 5 H 2.093330 1.091862 3.076394 2.437036 0.000000 6 C 2.521419 1.504208 2.789480 3.511922 2.209183 7 C 3.600266 2.540604 3.908723 4.486503 2.873468 8 H 2.646545 2.140950 2.458572 3.730728 3.095700 9 H 3.226233 2.142824 3.542718 4.139513 2.558764 10 H 3.520359 2.758197 3.740387 4.336908 3.173653 11 H 3.983403 2.772341 4.535082 4.700660 2.665742 12 C 4.884854 3.877865 4.989387 5.855980 4.273836 13 C 6.020146 4.884854 6.228733 6.942891 5.067343 14 H 5.067343 4.273836 4.933116 6.104399 4.886495 15 H 6.942891 5.855980 7.050078 7.907453 6.104399 16 H 6.228733 4.989387 6.612249 7.050078 4.933116 6 7 8 9 10 6 C 0.000000 7 C 1.548155 0.000000 8 H 1.097986 2.177945 0.000000 9 H 1.099723 2.160886 1.762699 0.000000 10 H 2.160886 1.099723 2.514746 3.059552 0.000000 11 H 2.177945 1.097986 3.082410 2.514746 1.762699 12 C 2.540604 1.504208 2.772341 2.758197 2.142824 13 C 3.600266 2.521419 3.983403 3.520359 3.226233 14 H 2.873468 2.209183 2.665742 3.173653 2.558764 15 H 4.486503 3.511922 4.700660 4.336908 4.139513 16 H 3.908723 2.789480 4.535082 3.740387 3.542718 11 12 13 14 15 11 H 0.000000 12 C 2.140950 0.000000 13 C 2.646545 1.333490 0.000000 14 H 3.095700 1.091862 2.093330 0.000000 15 H 3.730728 2.119039 1.086852 2.437036 0.000000 16 H 2.458572 2.117984 1.088522 3.076394 1.849654 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719162 1.287005 -0.101556 2 6 0 1.586222 0.884841 -0.678538 3 1 0 3.107653 0.802906 0.792650 4 1 0 3.305643 2.110492 -0.500501 5 1 0 1.235494 1.402207 -1.573794 6 6 0 0.712397 -0.237106 -0.188329 7 6 0 -0.712397 0.237106 0.188329 8 1 0 1.181240 -0.720438 0.678936 9 1 0 0.623018 -1.007246 -0.968255 10 1 0 -0.623018 1.007246 0.968255 11 1 0 -1.181240 0.720438 -0.678936 12 6 0 -1.586222 -0.884841 0.678538 13 6 0 -2.719162 -1.287005 0.101556 14 1 0 -1.235494 -1.402207 1.573794 15 1 0 -3.305643 -2.110492 0.500501 16 1 0 -3.107653 -0.802906 -0.792650 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2859749 1.3346237 1.3141152 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4835572587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15hexadiene_OPT_631G(d)_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000005 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611704113 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043719 0.000004667 -0.000013418 2 6 0.000012196 0.000030604 0.000042678 3 1 0.000017404 -0.000023666 -0.000002978 4 1 0.000005920 0.000000249 -0.000001858 5 1 0.000008925 -0.000003749 -0.000018612 6 6 0.000029491 0.000016220 -0.000008191 7 6 -0.000029491 -0.000016220 0.000008191 8 1 0.000000995 -0.000010554 -0.000001524 9 1 -0.000023809 -0.000006453 0.000016508 10 1 0.000023809 0.000006453 -0.000016508 11 1 -0.000000995 0.000010554 0.000001524 12 6 -0.000012196 -0.000030604 -0.000042678 13 6 0.000043719 -0.000004667 0.000013418 14 1 -0.000008925 0.000003749 0.000018612 15 1 -0.000005920 -0.000000249 0.000001858 16 1 -0.000017404 0.000023666 0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043719 RMS 0.000018892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039959 RMS 0.000013738 Search for a local minimum. Step number 9 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 9 DE= -3.03D-07 DEPred=-1.54D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.69D-03 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01250 0.01481 Eigenvalues --- 0.02537 0.02681 0.02681 0.03055 0.03911 Eigenvalues --- 0.03914 0.04994 0.05310 0.06605 0.09211 Eigenvalues --- 0.12790 0.13180 0.14331 0.14843 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.19712 0.21942 Eigenvalues --- 0.21945 0.22000 0.23701 0.28068 0.28519 Eigenvalues --- 0.36639 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37263 0.37285 0.38370 Eigenvalues --- 0.53930 0.54115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.72294508D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32680 -0.59126 0.23156 0.02778 0.00512 Iteration 1 RMS(Cart)= 0.00061025 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51993 0.00002 0.00001 0.00002 0.00003 2.51996 R2 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R3 2.05385 0.00000 0.00000 0.00000 -0.00001 2.05385 R4 2.06332 -0.00001 -0.00002 -0.00001 -0.00003 2.06329 R5 2.84254 0.00001 0.00007 -0.00001 0.00006 2.84260 R6 2.92559 0.00000 -0.00011 -0.00001 -0.00011 2.92548 R7 2.07489 0.00001 0.00001 0.00000 0.00001 2.07490 R8 2.07817 0.00001 0.00002 0.00002 0.00003 2.07821 R9 2.07817 0.00001 0.00002 0.00002 0.00003 2.07821 R10 2.07489 0.00001 0.00001 0.00000 0.00001 2.07490 R11 2.84254 0.00001 0.00007 -0.00001 0.00006 2.84260 R12 2.51993 0.00002 0.00001 0.00002 0.00003 2.51996 R13 2.06332 -0.00001 -0.00002 -0.00001 -0.00003 2.06329 R14 2.05385 0.00000 0.00000 0.00000 -0.00001 2.05385 R15 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 A1 2.12297 -0.00003 -0.00005 -0.00008 -0.00013 2.12284 A2 2.12721 0.00001 -0.00001 0.00004 0.00003 2.12724 A3 2.03299 0.00002 0.00006 0.00004 0.00010 2.03310 A4 2.07691 0.00003 0.00005 0.00006 0.00011 2.07702 A5 2.18645 -0.00004 -0.00008 -0.00003 -0.00011 2.18634 A6 2.01976 0.00001 0.00003 -0.00004 0.00000 2.01975 A7 1.96649 0.00001 0.00007 0.00003 0.00009 1.96659 A8 1.91526 0.00000 -0.00003 0.00001 -0.00003 1.91523 A9 1.91604 -0.00002 -0.00012 0.00002 -0.00010 1.91594 A10 1.91308 -0.00001 0.00000 -0.00001 -0.00001 1.91307 A11 1.88836 0.00002 0.00016 -0.00005 0.00011 1.88847 A12 1.86148 0.00000 -0.00007 0.00000 -0.00007 1.86141 A13 1.88836 0.00002 0.00016 -0.00005 0.00011 1.88847 A14 1.91308 -0.00001 0.00000 -0.00001 -0.00001 1.91307 A15 1.96649 0.00001 0.00007 0.00003 0.00009 1.96659 A16 1.86148 0.00000 -0.00007 0.00000 -0.00007 1.86141 A17 1.91604 -0.00002 -0.00012 0.00002 -0.00010 1.91594 A18 1.91526 0.00000 -0.00003 0.00001 -0.00003 1.91523 A19 2.18645 -0.00004 -0.00008 -0.00003 -0.00011 2.18634 A20 2.01976 0.00001 0.00003 -0.00004 0.00000 2.01975 A21 2.07691 0.00003 0.00005 0.00006 0.00011 2.07702 A22 2.12721 0.00001 -0.00001 0.00004 0.00003 2.12724 A23 2.12297 -0.00003 -0.00005 -0.00008 -0.00013 2.12284 A24 2.03299 0.00002 0.00006 0.00004 0.00010 2.03310 D1 3.14043 0.00000 -0.00001 -0.00013 -0.00014 3.14029 D2 0.01227 0.00000 -0.00011 -0.00012 -0.00023 0.01204 D3 -0.00659 0.00000 0.00007 -0.00008 -0.00001 -0.00660 D4 -3.13474 0.00000 -0.00003 -0.00007 -0.00011 -3.13485 D5 2.07156 0.00000 0.00121 -0.00005 0.00116 2.07272 D6 -0.06531 0.00000 0.00119 -0.00006 0.00113 -0.06418 D7 -2.10580 0.00002 0.00136 -0.00007 0.00129 -2.10451 D8 -1.05698 0.00000 0.00111 -0.00004 0.00107 -1.05592 D9 3.08933 0.00000 0.00109 -0.00005 0.00104 3.09037 D10 1.04884 0.00001 0.00126 -0.00006 0.00120 1.05004 D11 -1.01998 0.00000 0.00000 0.00001 0.00001 -1.01998 D12 1.00351 0.00000 0.00000 -0.00002 -0.00002 1.00348 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11810 0.00000 0.00000 0.00003 0.00003 1.11813 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00351 0.00000 0.00000 0.00002 0.00002 -1.00348 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11810 0.00000 0.00000 -0.00003 -0.00003 -1.11813 D19 1.01998 0.00000 0.00000 -0.00001 -0.00001 1.01998 D20 -2.07156 0.00000 -0.00121 0.00005 -0.00116 -2.07272 D21 1.05698 0.00000 -0.00111 0.00004 -0.00107 1.05592 D22 2.10580 -0.00002 -0.00136 0.00007 -0.00129 2.10451 D23 -1.04884 -0.00001 -0.00126 0.00006 -0.00120 -1.05004 D24 0.06531 0.00000 -0.00119 0.00006 -0.00113 0.06418 D25 -3.08933 0.00000 -0.00109 0.00005 -0.00104 -3.09037 D26 3.13474 0.00000 0.00003 0.00007 0.00011 3.13485 D27 -0.01227 0.00000 0.00011 0.00012 0.00023 -0.01204 D28 0.00659 0.00000 -0.00007 0.00008 0.00001 0.00660 D29 -3.14043 0.00000 0.00001 0.00013 0.00014 -3.14029 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-8.734931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5482 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(7,11) 1.098 -DE/DX = 0.0 ! ! R11 R(7,12) 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) 121.6374 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.88 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4819 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9981 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2742 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7235 -DE/DX = 0.0 ! ! A7 A(2,6,7) 112.6719 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7361 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.7811 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.6117 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1952 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.655 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.1952 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.6117 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6719 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.655 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7811 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7361 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2742 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7235 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9981 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.88 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6374 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4819 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9331 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.7032 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.3774 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.6074 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 118.6917 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.7418 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -120.6536 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -60.5607 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 177.0058 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 60.094 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -58.4408 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 57.4966 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0626 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -57.4966 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0626 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.4408 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -118.6917 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 60.5607 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 120.6536 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -60.094 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 3.7418 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -177.0058 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.6074 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.7032 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3774 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835139 1.460615 0.102753 2 6 0 -1.702199 1.058452 0.679734 3 1 0 -3.223630 0.976516 -0.791453 4 1 0 -3.421620 2.284102 0.501698 5 1 0 -1.351470 1.575817 1.574991 6 6 0 -0.828373 -0.063496 0.189526 7 6 0 0.596420 0.410716 -0.187132 8 1 0 -1.297217 -0.546828 -0.677739 9 1 0 -0.738995 -0.833636 0.969452 10 1 0 0.507041 1.180856 -0.967058 11 1 0 1.065263 0.894048 0.680133 12 6 0 1.470245 -0.711231 -0.677341 13 6 0 2.603185 -1.113395 -0.100359 14 1 0 1.119517 -1.228597 -1.572598 15 1 0 3.189666 -1.936882 -0.499304 16 1 0 2.991676 -0.629296 0.793846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333490 0.000000 3 H 1.088522 2.117984 0.000000 4 H 1.086852 2.119039 1.849654 0.000000 5 H 2.093330 1.091862 3.076394 2.437036 0.000000 6 C 2.521419 1.504208 2.789480 3.511922 2.209183 7 C 3.600266 2.540604 3.908723 4.486503 2.873468 8 H 2.646545 2.140950 2.458572 3.730728 3.095700 9 H 3.226233 2.142824 3.542718 4.139513 2.558764 10 H 3.520359 2.758197 3.740387 4.336908 3.173653 11 H 3.983403 2.772341 4.535082 4.700660 2.665742 12 C 4.884854 3.877865 4.989387 5.855980 4.273836 13 C 6.020146 4.884854 6.228733 6.942891 5.067343 14 H 5.067343 4.273836 4.933116 6.104399 4.886495 15 H 6.942891 5.855980 7.050078 7.907453 6.104399 16 H 6.228733 4.989387 6.612249 7.050078 4.933116 6 7 8 9 10 6 C 0.000000 7 C 1.548155 0.000000 8 H 1.097986 2.177945 0.000000 9 H 1.099723 2.160886 1.762699 0.000000 10 H 2.160886 1.099723 2.514746 3.059552 0.000000 11 H 2.177945 1.097986 3.082410 2.514746 1.762699 12 C 2.540604 1.504208 2.772341 2.758197 2.142824 13 C 3.600266 2.521419 3.983403 3.520359 3.226233 14 H 2.873468 2.209183 2.665742 3.173653 2.558764 15 H 4.486503 3.511922 4.700660 4.336908 4.139513 16 H 3.908723 2.789480 4.535082 3.740387 3.542718 11 12 13 14 15 11 H 0.000000 12 C 2.140950 0.000000 13 C 2.646545 1.333490 0.000000 14 H 3.095700 1.091862 2.093330 0.000000 15 H 3.730728 2.119039 1.086852 2.437036 0.000000 16 H 2.458572 2.117984 1.088522 3.076394 1.849654 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719162 1.287005 -0.101556 2 6 0 1.586222 0.884841 -0.678538 3 1 0 3.107653 0.802906 0.792650 4 1 0 3.305643 2.110492 -0.500501 5 1 0 1.235494 1.402207 -1.573794 6 6 0 0.712397 -0.237106 -0.188329 7 6 0 -0.712397 0.237106 0.188329 8 1 0 1.181240 -0.720438 0.678936 9 1 0 0.623018 -1.007246 -0.968255 10 1 0 -0.623018 1.007246 0.968255 11 1 0 -1.181240 0.720438 -0.678936 12 6 0 -1.586222 -0.884841 0.678538 13 6 0 -2.719162 -1.287005 0.101556 14 1 0 -1.235494 -1.402207 1.573794 15 1 0 -3.305643 -2.110492 0.500501 16 1 0 -3.107653 -0.802906 -0.792650 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2859749 1.3346237 1.3141152 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76794 -0.70912 -0.63048 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47483 -0.45814 -0.43913 Alpha occ. eigenvalues -- -0.40105 -0.39951 -0.38017 -0.35062 -0.33830 Alpha occ. eigenvalues -- -0.32900 -0.25908 -0.24665 Alpha virt. eigenvalues -- 0.01999 0.02737 0.11001 0.11367 0.12808 Alpha virt. eigenvalues -- 0.14702 0.15082 0.15794 0.18785 0.18824 Alpha virt. eigenvalues -- 0.19145 0.20593 0.24363 0.29686 0.31245 Alpha virt. eigenvalues -- 0.37520 0.37740 0.48792 0.51656 0.53038 Alpha virt. eigenvalues -- 0.53189 0.54846 0.58054 0.60554 0.60763 Alpha virt. eigenvalues -- 0.65087 0.66976 0.67852 0.68783 0.70384 Alpha virt. eigenvalues -- 0.74653 0.76282 0.79369 0.83499 0.84896 Alpha virt. eigenvalues -- 0.86697 0.87550 0.90046 0.90130 0.93155 Alpha virt. eigenvalues -- 0.93337 0.95930 0.96573 0.99383 1.10443 Alpha virt. eigenvalues -- 1.17491 1.18917 1.30444 1.30946 1.33649 Alpha virt. eigenvalues -- 1.37830 1.47347 1.48769 1.60948 1.62179 Alpha virt. eigenvalues -- 1.67710 1.71130 1.75443 1.85549 1.90209 Alpha virt. eigenvalues -- 1.91164 1.94125 1.98928 1.99922 2.01720 Alpha virt. eigenvalues -- 2.08920 2.13628 2.20145 2.23348 2.25394 Alpha virt. eigenvalues -- 2.34875 2.35748 2.41838 2.46344 2.51970 Alpha virt. eigenvalues -- 2.59875 2.61696 2.78483 2.78808 2.85117 Alpha virt. eigenvalues -- 2.93624 4.10565 4.12831 4.18611 4.32136 Alpha virt. eigenvalues -- 4.39374 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007093 0.684976 0.368716 0.365375 -0.047492 -0.032340 2 C 0.684976 4.770295 -0.035267 -0.024709 0.367112 0.388351 3 H 0.368716 -0.035267 0.574914 -0.043770 0.006119 -0.012426 4 H 0.365375 -0.024709 -0.043770 0.568443 -0.008191 0.004904 5 H -0.047492 0.367112 0.006119 -0.008191 0.610138 -0.056910 6 C -0.032340 0.388351 -0.012426 0.004904 -0.056910 5.054642 7 C -0.001581 -0.041016 0.000191 -0.000103 -0.002111 0.351901 8 H -0.006775 -0.037950 0.007100 0.000054 0.005400 0.367805 9 H 0.000800 -0.032401 0.000155 -0.000207 -0.001941 0.363113 10 H 0.001643 0.000504 0.000065 -0.000050 -0.000168 -0.043997 11 H 0.000083 -0.002065 0.000019 0.000005 0.004044 -0.038443 12 C -0.000045 0.003956 -0.000008 0.000002 0.000031 -0.041016 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001581 14 H 0.000000 0.000031 0.000000 0.000000 0.000006 -0.002111 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.001581 -0.006775 0.000800 0.001643 0.000083 -0.000045 2 C -0.041016 -0.037950 -0.032401 0.000504 -0.002065 0.003956 3 H 0.000191 0.007100 0.000155 0.000065 0.000019 -0.000008 4 H -0.000103 0.000054 -0.000207 -0.000050 0.000005 0.000002 5 H -0.002111 0.005400 -0.001941 -0.000168 0.004044 0.000031 6 C 0.351901 0.367805 0.363113 -0.043997 -0.038443 -0.041016 7 C 5.054642 -0.038443 -0.043997 0.363113 0.367805 0.388351 8 H -0.038443 0.597681 -0.035486 -0.004587 0.005347 -0.002065 9 H -0.043997 -0.035486 0.596231 0.006297 -0.004587 0.000504 10 H 0.363113 -0.004587 0.006297 0.596231 -0.035486 -0.032401 11 H 0.367805 0.005347 -0.004587 -0.035486 0.597681 -0.037950 12 C 0.388351 -0.002065 0.000504 -0.032401 -0.037950 4.770295 13 C -0.032340 0.000083 0.001643 0.000800 -0.006775 0.684976 14 H -0.056910 0.004044 -0.000168 -0.001941 0.005400 0.367112 15 H 0.004904 0.000005 -0.000050 -0.000207 0.000054 -0.024709 16 H -0.012426 0.000019 0.000065 0.000155 0.007100 -0.035267 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000031 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001581 -0.002111 -0.000103 0.000191 7 C -0.032340 -0.056910 0.004904 -0.012426 8 H 0.000083 0.004044 0.000005 0.000019 9 H 0.001643 -0.000168 -0.000050 0.000065 10 H 0.000800 -0.001941 -0.000207 0.000155 11 H -0.006775 0.005400 0.000054 0.007100 12 C 0.684976 0.367112 -0.024709 -0.035267 13 C 5.007093 -0.047492 0.365375 0.368716 14 H -0.047492 0.610138 -0.008191 0.006119 15 H 0.365375 -0.008191 0.568443 -0.043770 16 H 0.368716 0.006119 -0.043770 0.574914 Mulliken charges: 1 1 C -0.340452 2 C -0.041766 3 H 0.134190 4 H 0.138247 5 H 0.123963 6 C -0.301980 7 C -0.301980 8 H 0.137768 9 H 0.150030 10 H 0.150030 11 H 0.137768 12 C -0.041766 13 C -0.340452 14 H 0.123963 15 H 0.138247 16 H 0.134190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068015 2 C 0.082197 6 C -0.014183 7 C -0.014183 12 C 0.082197 13 C -0.068015 Electronic spatial extent (au): = 926.3659 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= -38.9973 YY= -38.4904 ZZ= -37.2308 XY= 0.8659 XZ= 1.5897 YZ= -1.7372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7578 YY= -0.2509 ZZ= 1.0087 XY= 0.8659 XZ= 1.5897 YZ= -1.7372 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= -894.6052 YYYY= -273.6797 ZZZZ= -110.5224 XXXY= -161.7183 XXXZ= 72.0890 YYYX= -182.8717 YYYZ= 22.1960 ZZZX= 52.1619 ZZZY= 27.7324 XXYY= -177.7680 XXZZ= -170.6216 YYZZ= -60.0916 XXYZ= 2.9475 YYXZ= 6.4894 ZZXY= -62.3615 N-N= 2.114835572587D+02 E-N=-9.649338831099D+02 KE= 2.322231250008D+02 Symmetry AG KE= 1.176807280787D+02 Symmetry AU KE= 1.145423969222D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|AM1410|25-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Anti 631Gd||0,1|C,-2 .8351390131,1.4606151088,0.1027525592|C,-1.7021990391,1.0584515295,0.6 797341551|H,-3.2236297396,0.9765162945,-0.7914530971|H,-3.4216198593,2 .2841022713,0.501697764|H,-1.3514704013,1.5758173503,1.5749909275|C,-0 .8283733379,-0.0634956122,0.1895255872|C,0.5964197227,0.4107157139,-0. 1871323112|H,-1.2972165592,-0.5468281211,-0.6777393727|H,-0.7389946857 ,-0.8336363089,0.9694517197|H,0.5070410705,1.1808564106,-0.9670584437| H,1.065262944,0.8940482228,0.6801326487|C,1.4702454239,-0.7112314278,- 0.6773408791|C,2.603185398,-1.1133950071,-0.1003592831|H,1.1195167862, -1.2285972486,-1.5725976515|H,3.1896662442,-1.9368821696,-0.499304488| H,2.9916761244,-0.6292961928,0.7938463732||Version=EM64W-G09RevD.01|St ate=1-AG|HF=-234.6117041|RMSD=4.513e-009|RMSF=1.889e-005|Dipole=0.,0., 0.|Quadrupole=-0.5634118,-0.1865199,0.7499317,-0.6437882,1.1819259,1.2 915699|PG=CI [X(C6H10)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 14:42:44 2013.