Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 172. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.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; ------------------------ hexadiene_anti2_opt_631g ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88249 0.13533 0.43927 C -3.07701 -0.0985 -0.15656 C -0.60411 0.23938 -0.41309 C 0.60411 -0.23938 0.41309 C 1.88249 -0.13533 -0.43927 C 3.07701 0.0985 0.15656 H -1.82758 0.24765 1.50194 H -3.13192 -0.21082 -1.21923 H -3.96523 -0.17079 0.43567 H -0.7056 -0.37322 -1.28449 H -0.45388 1.25691 -0.70797 H 0.45388 -1.25691 0.70797 H 0.7056 0.37322 1.28449 H 1.82758 -0.24765 -1.50194 H 3.96523 0.17079 -0.43567 H 3.13192 0.21082 1.21923 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,3,10) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 90.0 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 30.0 estimate D2E/DX2 ! ! D9 D(7,1,3,10) 150.0 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -90.0 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,4,12) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -60.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 60.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 150.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -30.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -90.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 90.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 30.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -150.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -180.0 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 -1.882488 0.135328 0.439272 2 6 0 -3.077006 -0.098496 -0.156562 3 6 0 -0.604112 0.239379 -0.413094 4 6 0 0.604112 -0.239379 0.413094 5 6 0 1.882488 -0.135328 -0.439272 6 6 0 3.077006 0.098496 0.156562 7 1 0 -1.827576 0.247649 1.501943 8 1 0 -3.131918 -0.210817 -1.219232 9 1 0 -3.965228 -0.170792 0.435667 10 1 0 -0.705598 -0.373219 -1.284486 11 1 0 -0.453883 1.256914 -0.707971 12 1 0 0.453883 -1.256914 0.707971 13 1 0 0.705598 0.373219 1.284486 14 1 0 1.827576 -0.247649 -1.501943 15 1 0 3.965228 0.170792 -0.435667 16 1 0 3.131918 0.210817 1.219232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 1.540000 2.509019 0.000000 4 C 2.514809 3.727598 1.540000 0.000000 5 C 3.875582 4.967682 2.514809 1.540000 0.000000 6 C 4.967682 6.165121 3.727598 2.509019 1.355200 7 H 1.070000 2.105120 2.272510 2.708485 4.204707 8 H 2.105120 1.070000 2.691159 4.077159 5.075264 9 H 2.105120 1.070000 3.490808 4.569911 5.912914 10 H 2.148263 2.640315 1.070000 2.148263 2.732978 11 H 2.148263 3.003658 1.070000 2.148263 2.732978 12 H 2.732978 3.815302 2.148263 1.070000 2.148263 13 H 2.732978 4.075197 2.148263 1.070000 2.148263 14 H 4.204707 5.087949 2.708485 2.272510 1.070000 15 H 5.912914 7.052906 4.569911 3.490808 2.105120 16 H 5.075264 6.367042 4.077159 2.691159 2.105120 6 7 8 9 10 6 C 0.000000 7 H 5.087949 0.000000 8 H 6.367042 3.052261 0.000000 9 H 7.052906 2.425200 1.853294 0.000000 10 H 4.075197 3.067328 2.432624 3.691218 0.000000 11 H 3.815302 2.790944 3.096368 3.959267 1.747303 12 H 3.003658 2.845902 4.203142 4.558768 2.468846 13 H 2.640315 2.545589 4.619116 4.778395 3.024610 14 H 2.105120 4.756972 4.967682 6.108749 2.545589 15 H 1.070000 6.108749 7.150461 7.985490 4.778395 16 H 1.070000 4.967682 6.734948 7.150461 4.619116 11 12 13 14 15 11 H 0.000000 12 H 3.024610 0.000000 13 H 2.468846 1.747303 0.000000 14 H 2.845902 2.790944 3.067328 0.000000 15 H 4.558768 3.959267 3.691218 2.425200 0.000000 16 H 4.203142 3.096368 2.432624 3.052261 1.853294 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 -1.882488 0.135328 0.439272 2 6 0 -3.077006 -0.098496 -0.156562 3 6 0 -0.604112 0.239379 -0.413094 4 6 0 0.604112 -0.239379 0.413094 5 6 0 1.882488 -0.135328 -0.439272 6 6 0 3.077006 0.098496 0.156562 7 1 0 -1.827576 0.247649 1.501943 8 1 0 -3.131918 -0.210817 -1.219232 9 1 0 -3.965228 -0.170792 0.435667 10 1 0 -0.705598 -0.373219 -1.284486 11 1 0 -0.453883 1.256914 -0.707971 12 1 0 0.453883 -1.256914 0.707971 13 1 0 0.705598 0.373219 1.284486 14 1 0 1.827576 -0.247649 -1.501943 15 1 0 3.965228 0.170792 -0.435667 16 1 0 3.131918 0.210817 1.219232 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753039 1.3077883 1.2564107 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 210.9458800240 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= 2.28D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599177126 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0097 ********************************************************************** 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. 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 4.818158 0.665811 0.377940 -0.038625 0.003841 -0.000124 2 C 0.665811 5.025697 -0.033288 0.001558 -0.000124 0.000002 3 C 0.377940 -0.033288 5.031655 0.362260 -0.038625 0.001558 4 C -0.038625 0.001558 0.362260 5.031655 0.377940 -0.033288 5 C 0.003841 -0.000124 -0.038625 0.377940 4.818158 0.665811 6 C -0.000124 0.000002 0.001558 -0.033288 0.665811 5.025697 7 H 0.371782 -0.047890 -0.055472 -0.002554 0.000162 -0.000007 8 H -0.035936 0.371992 -0.013363 0.000262 -0.000002 0.000000 9 H -0.026203 0.366151 0.004976 -0.000160 0.000002 0.000000 10 H -0.034870 -0.007286 0.377802 -0.037967 -0.003074 0.000159 11 H -0.033956 -0.003729 0.372405 -0.041513 -0.000012 0.000419 12 H -0.000012 0.000419 -0.041513 0.372405 -0.033956 -0.003729 13 H -0.003074 0.000159 -0.037967 0.377802 -0.034870 -0.007286 14 H 0.000162 -0.000007 -0.002554 -0.055472 0.371782 -0.047890 15 H 0.000002 0.000000 -0.000160 0.004976 -0.026203 0.366151 16 H -0.000002 0.000000 0.000262 -0.013363 -0.035936 0.371992 7 8 9 10 11 12 1 C 0.371782 -0.035936 -0.026203 -0.034870 -0.033956 -0.000012 2 C -0.047890 0.371992 0.366151 -0.007286 -0.003729 0.000419 3 C -0.055472 -0.013363 0.004976 0.377802 0.372405 -0.041513 4 C -0.002554 0.000262 -0.000160 -0.037967 -0.041513 0.372405 5 C 0.000162 -0.000002 0.000002 -0.003074 -0.000012 -0.033956 6 C -0.000007 0.000000 0.000000 0.000159 0.000419 -0.003729 7 H 0.596771 0.006091 -0.007368 0.004393 0.001676 0.000289 8 H 0.006091 0.571162 -0.042054 0.005352 0.000691 0.000017 9 H -0.007368 -0.042054 0.567926 0.000090 -0.000198 -0.000020 10 H 0.004393 0.005352 0.000090 0.578381 -0.035329 -0.005416 11 H 0.001676 0.000691 -0.000198 -0.035329 0.577873 0.006194 12 H 0.000289 0.000017 -0.000020 -0.005416 0.006194 0.577873 13 H 0.003715 0.000008 0.000007 0.005401 -0.005416 -0.035329 14 H 0.000012 0.000001 0.000000 0.003715 0.000289 0.001676 15 H 0.000000 0.000000 0.000000 0.000007 -0.000020 -0.000198 16 H 0.000001 0.000000 0.000000 0.000008 0.000017 0.000691 13 14 15 16 1 C -0.003074 0.000162 0.000002 -0.000002 2 C 0.000159 -0.000007 0.000000 0.000000 3 C -0.037967 -0.002554 -0.000160 0.000262 4 C 0.377802 -0.055472 0.004976 -0.013363 5 C -0.034870 0.371782 -0.026203 -0.035936 6 C -0.007286 -0.047890 0.366151 0.371992 7 H 0.003715 0.000012 0.000000 0.000001 8 H 0.000008 0.000001 0.000000 0.000000 9 H 0.000007 0.000000 0.000000 0.000000 10 H 0.005401 0.003715 0.000007 0.000008 11 H -0.005416 0.000289 -0.000020 0.000017 12 H -0.035329 0.001676 -0.000198 0.000691 13 H 0.578381 0.004393 0.000090 0.005352 14 H 0.004393 0.596771 -0.007368 0.006091 15 H 0.000090 -0.007368 0.567926 -0.042054 16 H 0.005352 0.006091 -0.042054 0.571162 Mulliken charges: 1 1 C -0.064893 2 C -0.339463 3 C -0.305917 4 C -0.305917 5 C -0.064893 6 C -0.339463 7 H 0.128401 8 H 0.135779 9 H 0.136851 10 H 0.148633 11 H 0.160610 12 H 0.160610 13 H 0.148633 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 0.063508 2 C -0.066833 3 C 0.003326 4 C 0.003326 5 C 0.063508 6 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= -40.3868 ZZ= -35.4603 XY= 0.5396 XZ= -0.2367 YZ= 0.6577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7026 YY= -2.1120 ZZ= 2.8146 XY= 0.5396 XZ= -0.2367 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= -62.1266 ZZZZ= -109.2446 XXXY= 13.8301 XXXZ= -11.8834 YYYX= -0.8053 YYYZ= -0.7731 ZZZX= 0.1158 ZZZY= 2.7415 XXYY= -221.7279 XXZZ= -192.6755 YYZZ= -29.9495 XXYZ= 2.7468 YYXZ= 1.0047 ZZXY= 0.6442 N-N= 2.109458800240D+02 E-N=-9.640083862497D+02 KE= 2.323538781165D+02 Symmetry AG KE= 1.177966518599D+02 Symmetry AU KE= 1.145572262566D+02 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 -0.017456900 -0.005294317 -0.046769681 2 6 0.031441089 0.006163728 0.025179523 3 6 -0.012062086 -0.011589973 0.047007210 4 6 0.012062086 0.011589973 -0.047007210 5 6 0.017456900 0.005294317 0.046769681 6 6 -0.031441089 -0.006163728 -0.025179523 7 1 0.003711731 0.002820399 0.012814922 8 1 -0.004679748 -0.002264405 -0.011557573 9 1 -0.012750823 -0.001243229 0.002570789 10 1 -0.002998545 -0.007149264 -0.015819689 11 1 0.003999968 0.017672729 -0.007119805 12 1 -0.003999968 -0.017672729 0.007119805 13 1 0.002998545 0.007149264 0.015819689 14 1 -0.003711731 -0.002820399 -0.012814922 15 1 0.012750823 0.001243229 -0.002570789 16 1 0.004679748 0.002264405 0.011557573 ------------------------------------------------------------------- Cartesian Forces: Max 0.047007210 RMS 0.018116403 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 0.019927704 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=-1.46492972D-02 EMin= 2.36823882D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04351795 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 ClnCor: largest displacement from symmetrization is 8.16D-09 for atom 15. 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 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R3 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R4 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 R5 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 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 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R10 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R11 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 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 0.01517 0.00000 0.06464 0.06464 2.15904 A2 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A3 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A4 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A5 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A6 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 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 0.01153 0.00000 0.05730 0.05699 1.96762 A14 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A15 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A16 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A17 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A18 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 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 0.00000 0.00040 0.00000 0.00994 0.00995 0.00995 D2 3.14159 0.00035 0.00000 0.00868 0.00869 -3.13291 D3 3.14159 0.00035 0.00000 0.00815 0.00814 -3.13345 D4 0.00000 0.00030 0.00000 0.00689 0.00688 0.00688 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04720 -0.00215 0.00000 -0.02587 -0.02571 1.02149 D13 -1.04720 0.00091 0.00000 0.01427 0.01451 -1.03269 D14 1.04720 -0.00091 0.00000 -0.01427 -0.01451 1.03269 D15 -1.04720 -0.00305 0.00000 -0.04014 -0.04022 -1.08742 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00215 0.00000 0.02587 0.02571 -1.02149 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 0.00305 0.00000 0.04014 0.04022 1.08742 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 0.123416 0.001800 NO RMS Displacement 0.042924 0.001200 NO Predicted change in Energy=-7.921250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910080 0.141854 0.398964 2 6 0 -3.101521 -0.105651 -0.152890 3 6 0 -0.616629 0.249073 -0.396466 4 6 0 0.616629 -0.249073 0.396466 5 6 0 1.910080 -0.141854 -0.398964 6 6 0 3.101521 0.105651 0.152890 7 1 0 -1.841929 0.278845 1.476224 8 1 0 -3.197227 -0.253980 -1.224802 9 1 0 -4.001724 -0.166054 0.452541 10 1 0 -0.723883 -0.338800 -1.312362 11 1 0 -0.451418 1.294229 -0.683746 12 1 0 0.451418 -1.294229 0.683746 13 1 0 0.723883 0.338800 1.312362 14 1 0 1.841929 -0.278845 -1.476224 15 1 0 4.001724 0.166054 -0.452541 16 1 0 3.197227 0.253980 1.224802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336163 0.000000 3 C 1.522242 2.521873 0.000000 4 C 2.556773 3.761250 1.548489 0.000000 5 C 3.912901 5.017768 2.556773 1.522242 0.000000 6 C 5.017768 6.214167 3.761250 2.521873 1.336163 7 H 1.088072 2.094856 2.238128 2.736618 4.215553 8 H 2.109514 1.086351 2.756572 4.144157 5.174859 9 H 2.114865 1.086536 3.514543 4.619439 5.972861 10 H 2.136990 2.655540 1.093601 2.173734 2.794789 11 H 2.151261 3.043767 1.096438 2.165494 2.778508 12 H 2.778508 3.838756 2.165494 1.096438 2.151261 13 H 2.794789 4.120463 2.173734 1.093601 2.136990 14 H 4.215553 5.120440 2.736618 2.238128 1.088072 15 H 5.972861 7.114752 4.619439 3.514543 2.114865 16 H 5.174859 6.457677 4.144157 2.756572 2.109514 6 7 8 9 10 6 C 0.000000 7 H 5.120440 0.000000 8 H 6.457677 3.068595 0.000000 9 H 7.114752 2.431168 1.862371 0.000000 10 H 4.120463 3.067202 2.476346 3.726790 0.000000 11 H 3.838756 2.762245 3.198306 4.003529 1.770927 12 H 3.043767 2.891717 4.247032 4.599642 2.505719 13 H 2.655540 2.571738 4.707834 4.829652 3.073166 14 H 2.094856 4.753817 5.045485 6.154765 2.571738 15 H 1.086536 6.154765 7.252428 8.061305 4.829652 16 H 1.086351 5.045485 6.866413 7.252428 4.707834 11 12 13 14 15 11 H 0.000000 12 H 3.063538 0.000000 13 H 2.505719 1.770927 0.000000 14 H 2.891717 2.762245 3.067202 0.000000 15 H 4.599642 4.003529 3.726790 2.431168 0.000000 16 H 4.247032 3.198306 2.476346 3.068595 1.862371 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 -1.910080 0.141854 0.398964 2 6 0 -3.101521 -0.105651 -0.152890 3 6 0 -0.616629 0.249073 -0.396466 4 6 0 0.616629 -0.249073 0.396466 5 6 0 1.910080 -0.141854 -0.398964 6 6 0 3.101521 0.105651 0.152890 7 1 0 -1.841929 0.278845 1.476224 8 1 0 -3.197227 -0.253980 -1.224802 9 1 0 -4.001724 -0.166054 0.452541 10 1 0 -0.723883 -0.338800 -1.312362 11 1 0 -0.451418 1.294229 -0.683746 12 1 0 0.451418 -1.294229 0.683746 13 1 0 0.723883 0.338800 1.312362 14 1 0 1.841929 -0.278845 -1.476224 15 1 0 4.001724 0.166054 -0.452541 16 1 0 3.197227 0.253980 1.224802 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0112624 1.2796717 1.2352097 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 210.0084474968 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= 2.31D-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\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000422 0.001208 -0.000179 Ang= 0.15 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) 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 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607894722 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0104 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 0.001409848 -0.001074944 -0.008706432 2 6 0.004949534 0.000222467 0.004975696 3 6 -0.002625322 -0.003490282 0.012668204 4 6 0.002625322 0.003490282 -0.012668204 5 6 -0.001409848 0.001074944 0.008706432 6 6 -0.004949534 -0.000222467 -0.004975696 7 1 0.000905408 0.001673922 0.001696971 8 1 -0.002439182 -0.000728883 -0.000886473 9 1 -0.001082154 0.000019163 -0.001656068 10 1 0.000788513 0.001272765 -0.003575572 11 1 0.000942046 0.001577549 -0.001595067 12 1 -0.000942046 -0.001577549 0.001595067 13 1 -0.000788513 -0.001272765 0.003575572 14 1 -0.000905408 -0.001673922 -0.001696971 15 1 0.001082154 -0.000019163 0.001656068 16 1 0.002439182 0.000728883 0.000886473 ------------------------------------------------------------------- Cartesian Forces: Max 0.012668204 RMS 0.003799324 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 0.005576523 RMS 0.001792671 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 --- 0.02677 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 0.20445 0.21994 Eigenvalues --- 0.22000 0.22752 0.27426 0.28519 0.28873 Eigenvalues --- 0.36876 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38615 Eigenvalues --- 0.53880 0.53930 RFO step: Lambda=-2.77312237D-03 EMin= 2.33653743D-03 Quartic linear search produced a step of 0.26011. Iteration 1 RMS(Cart)= 0.10072856 RMS(Int)= 0.00421004 Iteration 2 RMS(Cart)= 0.00524963 RMS(Int)= 0.00007114 Iteration 3 RMS(Cart)= 0.00001480 RMS(Int)= 0.00007003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007003 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52498 -0.00219 -0.00936 0.00163 -0.00772 2.51726 R2 2.87662 -0.00558 -0.00873 -0.01768 -0.02641 2.85021 R3 2.05616 0.00195 0.00888 0.00009 0.00898 2.06513 R4 2.05291 0.00119 0.00804 -0.00181 0.00622 2.05913 R5 2.05326 -0.00003 0.00813 -0.00588 0.00225 2.05551 R6 2.92622 -0.00394 0.00417 -0.01989 -0.01571 2.91051 R7 2.06661 0.00223 0.01160 -0.00091 0.01069 2.07729 R8 2.07197 0.00206 0.01300 -0.00245 0.01054 2.08251 R9 2.87662 -0.00558 -0.00873 -0.01768 -0.02641 2.85021 R10 2.07197 0.00206 0.01300 -0.00245 0.01054 2.08251 R11 2.06661 0.00223 0.01160 -0.00091 0.01069 2.07729 R12 2.52498 -0.00219 -0.00936 0.00163 -0.00772 2.51726 R13 2.05616 0.00195 0.00888 0.00009 0.00898 2.06513 R14 2.05326 -0.00003 0.00813 -0.00588 0.00225 2.05551 R15 2.05291 0.00119 0.00804 -0.00181 0.00622 2.05913 A1 2.15904 0.00397 0.01681 0.00989 0.02667 2.18571 A2 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A3 2.04346 -0.00301 -0.01325 -0.00920 -0.02249 2.02097 A4 2.10758 0.00197 0.00343 0.01242 0.01585 2.12343 A5 2.11640 0.00101 0.00572 0.00348 0.00920 2.12559 A6 2.05921 -0.00297 -0.00915 -0.01590 -0.02505 2.03416 A7 1.96762 -0.00024 0.01482 -0.00663 0.00802 1.97564 A8 1.89276 0.00114 -0.00465 0.02127 0.01643 1.90919 A9 1.90931 0.00026 -0.00034 0.00355 0.00317 1.91248 A10 1.91138 -0.00016 0.00019 0.00038 0.00037 1.91175 A11 1.89739 0.00020 -0.00345 0.00076 -0.00282 1.89457 A12 1.88363 -0.00126 -0.00702 -0.02015 -0.02725 1.85638 A13 1.96762 -0.00024 0.01482 -0.00663 0.00802 1.97564 A14 1.89739 0.00020 -0.00345 0.00076 -0.00282 1.89457 A15 1.91138 -0.00016 0.00019 0.00038 0.00037 1.91175 A16 1.90931 0.00026 -0.00034 0.00355 0.00317 1.91248 A17 1.89276 0.00114 -0.00465 0.02127 0.01643 1.90919 A18 1.88363 -0.00126 -0.00702 -0.02015 -0.02725 1.85638 A19 2.15904 0.00397 0.01681 0.00989 0.02667 2.18571 A20 2.04346 -0.00301 -0.01325 -0.00920 -0.02249 2.02097 A21 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A22 2.11640 0.00101 0.00572 0.00348 0.00920 2.12559 A23 2.10758 0.00197 0.00343 0.01242 0.01585 2.12343 A24 2.05921 -0.00297 -0.00915 -0.01590 -0.02505 2.03416 D1 0.00995 0.00031 0.00259 0.01483 0.01747 0.02742 D2 -3.13291 0.00044 0.00226 0.02026 0.02256 -3.11034 D3 -3.13345 0.00011 0.00212 -0.00123 0.00084 -3.13261 D4 0.00688 0.00023 0.00179 0.00420 0.00594 0.01282 D5 -2.57556 0.00066 0.01104 0.16368 0.17476 -2.40080 D6 -0.45605 0.00110 0.01757 0.17466 0.19230 -0.26375 D7 1.59430 0.00039 0.00611 0.16462 0.17072 1.76502 D8 0.56781 0.00086 0.01150 0.17942 0.19089 0.75870 D9 2.68732 0.00129 0.01803 0.19039 0.20843 2.89575 D10 -1.54552 0.00058 0.00658 0.18036 0.18686 -1.35866 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02149 -0.00031 -0.00669 -0.00070 -0.00732 1.01417 D13 -1.03269 0.00118 0.00377 0.02290 0.02672 -1.00597 D14 1.03269 -0.00118 -0.00377 -0.02290 -0.02672 1.00597 D15 -1.08742 -0.00149 -0.01046 -0.02359 -0.03404 -1.12145 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02149 0.00031 0.00669 0.00070 0.00732 -1.01417 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.08742 0.00149 0.01046 0.02359 0.03404 1.12145 D20 2.57556 -0.00066 -0.01104 -0.16368 -0.17476 2.40080 D21 -0.56781 -0.00086 -0.01150 -0.17942 -0.19089 -0.75870 D22 -1.59430 -0.00039 -0.00611 -0.16462 -0.17072 -1.76502 D23 1.54552 -0.00058 -0.00658 -0.18036 -0.18686 1.35866 D24 0.45605 -0.00110 -0.01757 -0.17466 -0.19230 0.26375 D25 -2.68732 -0.00129 -0.01803 -0.19039 -0.20843 -2.89575 D26 3.13291 -0.00044 -0.00226 -0.02026 -0.02256 3.11034 D27 -0.00995 -0.00031 -0.00259 -0.01483 -0.01747 -0.02742 D28 -0.00688 -0.00023 -0.00179 -0.00420 -0.00594 -0.01282 D29 3.13345 -0.00011 -0.00212 0.00123 -0.00084 3.13261 Item Value Threshold Converged? Maximum Force 0.005577 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.289464 0.001800 NO RMS Displacement 0.101411 0.001200 NO Predicted change in Energy=-2.107999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896442 0.191990 0.386684 2 6 0 -3.072027 -0.143738 -0.142193 3 6 0 -0.599695 0.304115 -0.375385 4 6 0 0.599695 -0.304115 0.375385 5 6 0 1.896442 -0.191990 -0.386684 6 6 0 3.072027 0.143738 0.142193 7 1 0 -1.843103 0.425521 1.452929 8 1 0 -3.173953 -0.393049 -1.198024 9 1 0 -3.979950 -0.179919 0.455734 10 1 0 -0.707755 -0.185622 -1.353570 11 1 0 -0.383028 1.364785 -0.581472 12 1 0 0.383028 -1.364785 0.581472 13 1 0 0.707755 0.185622 1.353570 14 1 0 1.843103 -0.425521 -1.452929 15 1 0 3.979950 0.179919 -0.455734 16 1 0 3.173953 0.393049 1.198024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332075 0.000000 3 C 1.508269 2.523366 0.000000 4 C 2.544985 3.711489 1.540174 0.000000 5 C 3.889924 4.974715 2.544985 1.508269 0.000000 6 C 4.974715 6.157347 3.711489 2.523366 1.332075 7 H 1.092822 2.092540 2.214393 2.767803 4.213039 8 H 2.117925 1.089644 2.790981 4.089492 5.138833 9 H 2.117567 1.087727 3.514423 4.582033 5.936480 10 H 2.141040 2.656872 1.099257 2.170888 2.777904 11 H 2.145507 3.114374 1.102016 2.160219 2.767214 12 H 2.767214 3.735244 2.160219 1.102016 2.145507 13 H 2.777904 4.078301 2.170888 1.099257 2.141040 14 H 4.213039 5.094697 2.767803 2.214393 1.092822 15 H 5.936480 7.066359 4.582033 3.514423 2.117567 16 H 5.138833 6.410662 4.089492 2.790981 2.117925 6 7 8 9 10 6 C 0.000000 7 H 5.094697 0.000000 8 H 6.410662 3.077137 0.000000 9 H 7.066359 2.434557 1.852018 0.000000 10 H 4.078301 3.088519 2.479789 3.739100 0.000000 11 H 3.735244 2.674477 3.355500 4.049661 1.762199 12 H 3.114374 2.986686 4.094263 4.522752 2.514880 13 H 2.656872 2.564041 4.681149 4.786889 3.077353 14 H 2.092540 4.770368 5.023633 6.132802 2.564041 15 H 1.087727 6.132802 7.215096 8.019991 4.786889 16 H 1.089644 5.023633 6.830440 7.215096 4.681149 11 12 13 14 15 11 H 0.000000 12 H 3.064284 0.000000 13 H 2.514880 1.762199 0.000000 14 H 2.986686 2.674477 3.088519 0.000000 15 H 4.522752 4.049661 3.739100 2.434557 0.000000 16 H 4.094263 3.355500 2.479789 3.077137 1.852018 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 -1.896442 0.191990 0.386684 2 6 0 -3.072027 -0.143738 -0.142193 3 6 0 -0.599695 0.304115 -0.375385 4 6 0 0.599695 -0.304115 0.375385 5 6 0 1.896442 -0.191990 -0.386684 6 6 0 3.072027 0.143738 0.142193 7 1 0 -1.843103 0.425521 1.452929 8 1 0 -3.173953 -0.393049 -1.198024 9 1 0 -3.979950 -0.179919 0.455734 10 1 0 -0.707755 -0.185622 -1.353570 11 1 0 -0.383028 1.364785 -0.581472 12 1 0 0.383028 -1.364785 0.581472 13 1 0 0.707755 0.185622 1.353570 14 1 0 1.843103 -0.425521 -1.452929 15 1 0 3.979950 0.179919 -0.455734 16 1 0 3.173953 0.393049 1.198024 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3381867 1.2959193 1.2595171 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 210.6863964329 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= 2.30D-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\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 -0.000356 0.000323 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (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) 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 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610328073 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 0.002146971 0.001412409 0.000530916 2 6 -0.001475382 -0.001408916 -0.000620841 3 6 -0.001136965 -0.000146762 -0.000838182 4 6 0.001136965 0.000146762 0.000838182 5 6 -0.002146971 -0.001412409 -0.000530916 6 6 0.001475382 0.001408916 0.000620841 7 1 -0.000177164 0.000812025 -0.000762662 8 1 -0.000152691 0.000270208 0.000753525 9 1 0.000516221 -0.000339737 -0.000406027 10 1 -0.000052834 0.001142540 0.000069956 11 1 -0.000016090 -0.000644755 0.000694339 12 1 0.000016090 0.000644755 -0.000694339 13 1 0.000052834 -0.001142540 -0.000069956 14 1 0.000177164 -0.000812025 0.000762662 15 1 -0.000516221 0.000339737 0.000406027 16 1 0.000152691 -0.000270208 -0.000753525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146971 RMS 0.000869500 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 0.001461148 RMS 0.000531528 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= -2.43D-03 DEPred=-2.11D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 8.4853D-01 1.9844D+00 Trust test= 1.15D+00 RLast= 6.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00237 0.01249 0.01281 Eigenvalues --- 0.02681 0.02681 0.02681 0.02746 0.03817 Eigenvalues --- 0.03847 0.05270 0.05279 0.09317 0.09393 Eigenvalues --- 0.12853 0.12906 0.15296 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.20636 0.21942 Eigenvalues --- 0.22000 0.22719 0.27282 0.28519 0.29785 Eigenvalues --- 0.37114 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37284 0.39160 Eigenvalues --- 0.53930 0.54839 RFO step: Lambda=-1.02749999D-03 EMin= 1.53804778D-03 Quartic linear search produced a step of 0.58498. Iteration 1 RMS(Cart)= 0.10813348 RMS(Int)= 0.01670968 Iteration 2 RMS(Cart)= 0.02219337 RMS(Int)= 0.00018632 Iteration 3 RMS(Cart)= 0.00024596 RMS(Int)= 0.00004326 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004326 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51726 0.00146 -0.00452 0.00541 0.00089 2.51815 R2 2.85021 -0.00105 -0.01545 0.00322 -0.01223 2.83798 R3 2.06513 -0.00058 0.00525 -0.00426 0.00099 2.06612 R4 2.05913 -0.00078 0.00364 -0.00414 -0.00050 2.05863 R5 2.05551 -0.00064 0.00132 -0.00216 -0.00084 2.05467 R6 2.91051 0.00099 -0.00919 0.01128 0.00209 2.91260 R7 2.07729 -0.00057 0.00625 -0.00447 0.00178 2.07908 R8 2.08251 -0.00075 0.00617 -0.00493 0.00123 2.08374 R9 2.85021 -0.00105 -0.01545 0.00322 -0.01223 2.83798 R10 2.08251 -0.00075 0.00617 -0.00493 0.00123 2.08374 R11 2.07729 -0.00057 0.00625 -0.00447 0.00178 2.07908 R12 2.51726 0.00146 -0.00452 0.00541 0.00089 2.51815 R13 2.06513 -0.00058 0.00525 -0.00426 0.00099 2.06612 R14 2.05551 -0.00064 0.00132 -0.00216 -0.00084 2.05467 R15 2.05913 -0.00078 0.00364 -0.00414 -0.00050 2.05863 A1 2.18571 0.00029 0.01560 -0.00541 0.01010 2.19581 A2 2.07637 -0.00010 -0.00253 0.00074 -0.00187 2.07450 A3 2.02097 -0.00019 -0.01315 0.00514 -0.00810 2.01287 A4 2.12343 0.00018 0.00927 -0.00376 0.00550 2.12893 A5 2.12559 0.00007 0.00538 -0.00194 0.00343 2.12903 A6 2.03416 -0.00025 -0.01465 0.00573 -0.00894 2.02522 A7 1.97564 -0.00047 0.00469 -0.00354 0.00108 1.97672 A8 1.90919 0.00029 0.00961 -0.00214 0.00740 1.91660 A9 1.91248 -0.00008 0.00186 -0.00511 -0.00323 1.90926 A10 1.91175 0.00022 0.00021 0.00394 0.00402 1.91577 A11 1.89457 0.00024 -0.00165 0.00077 -0.00090 1.89366 A12 1.85638 -0.00019 -0.01594 0.00676 -0.00918 1.84720 A13 1.97564 -0.00047 0.00469 -0.00354 0.00108 1.97672 A14 1.89457 0.00024 -0.00165 0.00077 -0.00090 1.89366 A15 1.91175 0.00022 0.00021 0.00394 0.00402 1.91577 A16 1.91248 -0.00008 0.00186 -0.00511 -0.00323 1.90926 A17 1.90919 0.00029 0.00961 -0.00214 0.00740 1.91660 A18 1.85638 -0.00019 -0.01594 0.00676 -0.00918 1.84720 A19 2.18571 0.00029 0.01560 -0.00541 0.01010 2.19581 A20 2.02097 -0.00019 -0.01315 0.00514 -0.00810 2.01287 A21 2.07637 -0.00010 -0.00253 0.00074 -0.00187 2.07450 A22 2.12559 0.00007 0.00538 -0.00194 0.00343 2.12903 A23 2.12343 0.00018 0.00927 -0.00376 0.00550 2.12893 A24 2.03416 -0.00025 -0.01465 0.00573 -0.00894 2.02522 D1 0.02742 -0.00023 0.01022 -0.02499 -0.01476 0.01265 D2 -3.11034 -0.00040 0.01320 -0.03621 -0.02301 -3.13335 D3 -3.13261 0.00000 0.00049 0.00679 0.00728 -3.12533 D4 0.01282 -0.00018 0.00348 -0.00444 -0.00097 0.01185 D5 -2.40080 0.00068 0.10223 0.14103 0.24322 -2.15758 D6 -0.26375 0.00085 0.11249 0.14210 0.25465 -0.00910 D7 1.76502 0.00075 0.09987 0.14611 0.24597 2.01099 D8 0.75870 0.00046 0.11167 0.11019 0.22181 0.98052 D9 2.89575 0.00063 0.12193 0.11126 0.23324 3.12899 D10 -1.35866 0.00053 0.10931 0.11527 0.22456 -1.13410 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01417 0.00024 -0.00428 0.00830 0.00404 1.01821 D13 -1.00597 0.00021 0.01563 -0.00233 0.01331 -0.99266 D14 1.00597 -0.00021 -0.01563 0.00233 -0.01331 0.99266 D15 -1.12145 0.00003 -0.01991 0.01063 -0.00927 -1.13072 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01417 -0.00024 0.00428 -0.00830 -0.00404 -1.01821 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.12145 -0.00003 0.01991 -0.01063 0.00927 1.13072 D20 2.40080 -0.00068 -0.10223 -0.14103 -0.24322 2.15758 D21 -0.75870 -0.00046 -0.11167 -0.11019 -0.22181 -0.98052 D22 -1.76502 -0.00075 -0.09987 -0.14611 -0.24597 -2.01099 D23 1.35866 -0.00053 -0.10931 -0.11527 -0.22456 1.13410 D24 0.26375 -0.00085 -0.11249 -0.14210 -0.25465 0.00910 D25 -2.89575 -0.00063 -0.12193 -0.11126 -0.23324 -3.12899 D26 3.11034 0.00040 -0.01320 0.03621 0.02301 3.13335 D27 -0.02742 0.00023 -0.01022 0.02499 0.01476 -0.01265 D28 -0.01282 0.00018 -0.00348 0.00444 0.00097 -0.01185 D29 3.13261 0.00000 -0.00049 -0.00679 -0.00728 3.12533 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.357090 0.001800 NO RMS Displacement 0.129039 0.001200 NO Predicted change in Energy=-1.389114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882115 0.275645 0.380694 2 6 0 -3.025320 -0.184692 -0.126117 3 6 0 -0.574161 0.376049 -0.350447 4 6 0 0.574161 -0.376049 0.350447 5 6 0 1.882115 -0.275645 -0.380694 6 6 0 3.025320 0.184692 0.126117 7 1 0 -1.864196 0.614485 1.420054 8 1 0 -3.097109 -0.548926 -1.150289 9 1 0 -3.940787 -0.222800 0.459247 10 1 0 -0.691701 0.001294 -1.378156 11 1 0 -0.289575 1.436911 -0.447697 12 1 0 0.289575 -1.436911 0.447697 13 1 0 0.691701 -0.001294 1.378156 14 1 0 1.864196 -0.614485 -1.420054 15 1 0 3.940787 0.222800 -0.459247 16 1 0 3.097109 0.548926 1.150289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332548 0.000000 3 C 1.501796 2.524467 0.000000 4 C 2.541439 3.635931 1.541281 0.000000 5 C 3.879828 4.914876 2.541439 1.501796 0.000000 6 C 4.914876 6.067150 3.635931 2.524467 1.332548 7 H 1.093344 2.092256 2.203569 2.840916 4.250867 8 H 2.121329 1.089379 2.803674 3.969927 5.045754 9 H 2.119610 1.087283 3.514028 4.518858 5.883408 10 H 2.141474 2.654802 1.100201 2.175515 2.774194 11 H 2.137979 3.196453 1.102667 2.160995 2.766510 12 H 2.766510 3.589686 2.160995 1.102667 2.137979 13 H 2.774194 4.014065 2.175515 1.100201 2.141474 14 H 4.250867 5.076058 2.840916 2.203569 1.093344 15 H 5.883408 6.985963 4.518858 3.514028 2.119610 16 H 5.045754 6.296947 3.969927 2.803674 2.121329 6 7 8 9 10 6 C 0.000000 7 H 5.076058 0.000000 8 H 6.296947 3.079003 0.000000 9 H 6.985963 2.436478 1.846282 0.000000 10 H 4.014065 3.095275 2.478034 3.739362 0.000000 11 H 3.589686 2.577656 3.509904 4.111999 1.757400 12 H 3.196453 3.129287 3.848598 4.401155 2.522911 13 H 2.654802 2.629363 4.587811 4.727939 3.084002 14 H 2.092256 4.845357 4.969066 6.114166 2.629363 15 H 1.087283 6.114166 7.113725 7.947415 4.727939 16 H 1.089379 4.969066 6.698229 7.113725 4.587811 11 12 13 14 15 11 H 0.000000 12 H 3.065290 0.000000 13 H 2.522911 1.757400 0.000000 14 H 3.129287 2.577656 3.095275 0.000000 15 H 4.401155 4.111999 3.739362 2.436478 0.000000 16 H 3.848598 3.509904 2.478034 3.079003 1.846282 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 -1.882115 0.275645 0.380694 2 6 0 -3.025320 -0.184692 -0.126117 3 6 0 -0.574161 0.376049 -0.350447 4 6 0 0.574161 -0.376049 0.350447 5 6 0 1.882115 -0.275645 -0.380694 6 6 0 3.025320 0.184692 0.126117 7 1 0 -1.864196 0.614485 1.420054 8 1 0 -3.097109 -0.548926 -1.150289 9 1 0 -3.940787 -0.222800 0.459247 10 1 0 -0.691701 0.001294 -1.378156 11 1 0 -0.289575 1.436911 -0.447697 12 1 0 0.289575 -1.436911 0.447697 13 1 0 0.691701 -0.001294 1.378156 14 1 0 1.864196 -0.614485 -1.420054 15 1 0 3.940787 0.222800 -0.459247 16 1 0 3.097109 0.548926 1.150289 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9436413 1.3203637 1.2962698 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 211.2606060419 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= 2.38D-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\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001527 -0.000900 0.001770 Ang= 0.29 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) 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 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611524894 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.000049174 0.000505914 0.002804775 2 6 -0.001252827 -0.001583386 -0.001068288 3 6 -0.000207844 0.002531697 -0.004919862 4 6 0.000207844 -0.002531697 0.004919862 5 6 -0.000049174 -0.000505914 -0.002804775 6 6 0.001252827 0.001583386 0.001068288 7 1 -0.000431650 0.000221691 -0.000848689 8 1 0.000564874 0.000779046 0.000206050 9 1 0.000513128 0.000101734 0.000335146 10 1 -0.000089641 -0.000233471 0.001206309 11 1 0.000132602 -0.001256439 0.000996777 12 1 -0.000132602 0.001256439 -0.000996777 13 1 0.000089641 0.000233471 -0.001206309 14 1 0.000431650 -0.000221691 0.000848689 15 1 -0.000513128 -0.000101734 -0.000335146 16 1 -0.000564874 -0.000779046 -0.000206050 ------------------------------------------------------------------- Cartesian Forces: Max 0.004919862 RMS 0.001449403 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 0.001647118 RMS 0.000613302 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= -1.20D-03 DEPred=-1.39D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-01 DXNew= 1.4270D+00 2.4747D+00 Trust test= 8.62D-01 RLast= 8.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01252 0.01285 Eigenvalues --- 0.02681 0.02681 0.02709 0.02720 0.03802 Eigenvalues --- 0.03815 0.05267 0.05398 0.09345 0.09487 Eigenvalues --- 0.12874 0.12962 0.15675 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.21040 0.21922 Eigenvalues --- 0.22000 0.22722 0.27456 0.28519 0.29795 Eigenvalues --- 0.37156 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37267 0.38785 Eigenvalues --- 0.53930 0.54496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.50757349D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20222 -0.20222 Iteration 1 RMS(Cart)= 0.04247942 RMS(Int)= 0.00064706 Iteration 2 RMS(Cart)= 0.00088223 RMS(Int)= 0.00001347 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001347 ClnCor: largest displacement from symmetrization is 2.88D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51815 0.00059 0.00018 0.00080 0.00098 2.51913 R2 2.83798 0.00118 -0.00247 0.00607 0.00359 2.84158 R3 2.06612 -0.00075 0.00020 -0.00215 -0.00195 2.06417 R4 2.05863 -0.00049 -0.00010 -0.00117 -0.00128 2.05735 R5 2.05467 -0.00026 -0.00017 -0.00050 -0.00067 2.05399 R6 2.91260 0.00165 0.00042 0.00601 0.00644 2.91904 R7 2.07908 -0.00104 0.00036 -0.00315 -0.00279 2.07629 R8 2.08374 -0.00126 0.00025 -0.00376 -0.00351 2.08023 R9 2.83798 0.00118 -0.00247 0.00607 0.00359 2.84158 R10 2.08374 -0.00126 0.00025 -0.00376 -0.00351 2.08023 R11 2.07908 -0.00104 0.00036 -0.00315 -0.00279 2.07629 R12 2.51815 0.00059 0.00018 0.00080 0.00098 2.51913 R13 2.06612 -0.00075 0.00020 -0.00215 -0.00195 2.06417 R14 2.05467 -0.00026 -0.00017 -0.00050 -0.00067 2.05399 R15 2.05863 -0.00049 -0.00010 -0.00117 -0.00128 2.05735 A1 2.19581 -0.00122 0.00204 -0.00718 -0.00515 2.19066 A2 2.07450 0.00031 -0.00038 0.00122 0.00083 2.07533 A3 2.01287 0.00091 -0.00164 0.00597 0.00432 2.01719 A4 2.12893 -0.00055 0.00111 -0.00442 -0.00334 2.12559 A5 2.12903 -0.00029 0.00069 -0.00230 -0.00164 2.12738 A6 2.02522 0.00084 -0.00181 0.00678 0.00494 2.03016 A7 1.97672 -0.00082 0.00022 -0.00652 -0.00632 1.97039 A8 1.91660 0.00015 0.00150 -0.00151 -0.00004 1.91656 A9 1.90926 0.00045 -0.00065 0.00373 0.00306 1.91231 A10 1.91577 0.00011 0.00081 -0.00197 -0.00117 1.91460 A11 1.89366 -0.00021 -0.00018 -0.00349 -0.00367 1.88999 A12 1.84720 0.00039 -0.00186 0.01099 0.00913 1.85633 A13 1.97672 -0.00082 0.00022 -0.00652 -0.00632 1.97039 A14 1.89366 -0.00021 -0.00018 -0.00349 -0.00367 1.88999 A15 1.91577 0.00011 0.00081 -0.00197 -0.00117 1.91460 A16 1.90926 0.00045 -0.00065 0.00373 0.00306 1.91231 A17 1.91660 0.00015 0.00150 -0.00151 -0.00004 1.91656 A18 1.84720 0.00039 -0.00186 0.01099 0.00913 1.85633 A19 2.19581 -0.00122 0.00204 -0.00718 -0.00515 2.19066 A20 2.01287 0.00091 -0.00164 0.00597 0.00432 2.01719 A21 2.07450 0.00031 -0.00038 0.00122 0.00083 2.07533 A22 2.12903 -0.00029 0.00069 -0.00230 -0.00164 2.12738 A23 2.12893 -0.00055 0.00111 -0.00442 -0.00334 2.12559 A24 2.02522 0.00084 -0.00181 0.00678 0.00494 2.03016 D1 0.01265 -0.00046 -0.00299 -0.01665 -0.01964 -0.00698 D2 -3.13335 -0.00012 -0.00465 0.00045 -0.00420 -3.13755 D3 -3.12533 -0.00045 0.00147 -0.02138 -0.01991 3.13795 D4 0.01185 -0.00011 -0.00020 -0.00428 -0.00448 0.00738 D5 -2.15758 0.00010 0.04919 0.03109 0.08026 -2.07731 D6 -0.00910 -0.00022 0.05150 0.02277 0.07426 0.06515 D7 2.01099 0.00060 0.04974 0.03726 0.08701 2.09800 D8 0.98052 0.00010 0.04486 0.03567 0.08052 1.06104 D9 3.12899 -0.00023 0.04717 0.02735 0.07452 -3.07968 D10 -1.13410 0.00059 0.04541 0.04184 0.08726 -1.04684 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01821 0.00011 0.00082 0.00203 0.00284 1.02105 D13 -0.99266 -0.00030 0.00269 -0.00806 -0.00537 -0.99803 D14 0.99266 0.00030 -0.00269 0.00806 0.00537 0.99803 D15 -1.13072 0.00042 -0.00187 0.01009 0.00820 -1.12252 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01821 -0.00011 -0.00082 -0.00203 -0.00284 -1.02105 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.13072 -0.00042 0.00187 -0.01009 -0.00820 1.12252 D20 2.15758 -0.00010 -0.04919 -0.03109 -0.08026 2.07731 D21 -0.98052 -0.00010 -0.04486 -0.03567 -0.08052 -1.06104 D22 -2.01099 -0.00060 -0.04974 -0.03726 -0.08701 -2.09800 D23 1.13410 -0.00059 -0.04541 -0.04184 -0.08726 1.04684 D24 0.00910 0.00022 -0.05150 -0.02277 -0.07426 -0.06515 D25 -3.12899 0.00023 -0.04717 -0.02735 -0.07452 3.07968 D26 3.13335 0.00012 0.00465 -0.00045 0.00420 3.13755 D27 -0.01265 0.00046 0.00299 0.01665 0.01964 0.00698 D28 -0.01185 0.00011 0.00020 0.00428 0.00448 -0.00738 D29 3.12533 0.00045 -0.00147 0.02138 0.01991 -3.13795 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.122692 0.001800 NO RMS Displacement 0.042569 0.001200 NO Predicted change in Energy=-1.581145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876898 0.301727 0.384036 2 6 0 -3.004511 -0.202007 -0.117772 3 6 0 -0.564470 0.400072 -0.343264 4 6 0 0.564470 -0.400072 0.343264 5 6 0 1.876898 -0.301727 -0.384036 6 6 0 3.004511 0.202007 0.117772 7 1 0 -1.877504 0.679411 1.408975 8 1 0 -3.057644 -0.588076 -1.134337 9 1 0 -3.923615 -0.240876 0.461145 10 1 0 -0.686022 0.054697 -1.379188 11 1 0 -0.253837 1.454487 -0.402392 12 1 0 0.253837 -1.454487 0.402392 13 1 0 0.686022 -0.054697 1.379188 14 1 0 1.877504 -0.679411 -1.408975 15 1 0 3.923615 0.240876 -0.461145 16 1 0 3.057644 0.588076 1.134337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333067 0.000000 3 C 1.503698 2.523320 0.000000 4 C 2.540564 3.604082 1.544687 0.000000 5 C 3.878799 4.889682 2.540564 1.503698 0.000000 6 C 4.889682 6.027192 3.604082 2.523320 1.333067 7 H 1.092312 2.092366 2.207359 2.874763 4.274700 8 H 2.119285 1.088705 2.796096 3.916422 4.999466 9 H 2.118824 1.086926 3.513082 4.492454 5.862081 10 H 2.142001 2.651878 1.098725 2.176554 2.772351 11 H 2.140480 3.223536 1.100808 2.159865 2.761278 12 H 2.761278 3.529320 2.159865 1.100808 2.140480 13 H 2.772351 3.985301 2.176554 1.098725 2.142001 14 H 4.274700 5.072395 2.874763 2.207359 1.092312 15 H 5.862081 6.950754 4.492454 3.513082 2.118824 16 H 4.999466 6.240331 3.916422 2.796096 2.119285 6 7 8 9 10 6 C 0.000000 7 H 5.072395 0.000000 8 H 6.240331 3.076961 0.000000 9 H 6.950754 2.435545 1.848247 0.000000 10 H 3.985301 3.095763 2.469352 3.735799 0.000000 11 H 3.529320 2.553055 3.545299 4.133670 1.760774 12 H 3.223536 3.179519 3.752081 4.350564 2.516942 13 H 2.651878 2.666734 4.540632 4.703852 3.082711 14 H 2.092366 4.887467 4.943628 6.110863 2.666734 15 H 1.086926 6.110863 7.062459 7.915916 4.703852 16 H 1.088705 4.943628 6.627742 7.062459 4.540632 11 12 13 14 15 11 H 0.000000 12 H 3.060643 0.000000 13 H 2.516942 1.760774 0.000000 14 H 3.179519 2.553055 3.095763 0.000000 15 H 4.350564 4.133670 3.735799 2.435545 0.000000 16 H 3.752081 3.545299 2.469352 3.076961 1.848247 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 -1.876898 0.301727 0.384036 2 6 0 -3.004511 -0.202007 -0.117772 3 6 0 -0.564470 0.400072 -0.343264 4 6 0 0.564470 -0.400072 0.343264 5 6 0 1.876898 -0.301727 -0.384036 6 6 0 3.004511 0.202007 0.117772 7 1 0 -1.877504 0.679411 1.408975 8 1 0 -3.057644 -0.588076 -1.134337 9 1 0 -3.923615 -0.240876 0.461145 10 1 0 -0.686022 0.054697 -1.379188 11 1 0 -0.253837 1.454487 -0.402392 12 1 0 0.253837 -1.454487 0.402392 13 1 0 0.686022 -0.054697 1.379188 14 1 0 1.877504 -0.679411 -1.408975 15 1 0 3.923615 0.240876 -0.461145 16 1 0 3.057644 0.588076 1.134337 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3854887 1.3320376 1.3114210 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 211.4521238393 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= 2.43D-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\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000326 -0.000692 0.000257 Ang= 0.09 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) 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 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611696825 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.000066381 0.000656660 0.000777483 2 6 -0.000569521 -0.000132497 -0.000554256 3 6 -0.000562385 0.001358585 -0.001834977 4 6 0.000562385 -0.001358585 0.001834977 5 6 -0.000066381 -0.000656660 -0.000777483 6 6 0.000569521 0.000132497 0.000554256 7 1 0.000010417 -0.000288132 -0.000129913 8 1 0.000258085 0.000024204 0.000062750 9 1 0.000166497 -0.000142472 0.000196533 10 1 -0.000043598 -0.000233479 0.000471203 11 1 -0.000009823 -0.000531591 0.000262501 12 1 0.000009823 0.000531591 -0.000262501 13 1 0.000043598 0.000233479 -0.000471203 14 1 -0.000010417 0.000288132 0.000129913 15 1 -0.000166497 0.000142472 -0.000196533 16 1 -0.000258085 -0.000024204 -0.000062750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834977 RMS 0.000581169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001205055 RMS 0.000267589 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= -1.72D-04 DEPred=-1.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.4000D+00 8.5269D-01 Trust test= 1.09D+00 RLast= 2.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00237 0.00237 0.01250 0.01334 Eigenvalues --- 0.02633 0.02681 0.02682 0.02917 0.03823 Eigenvalues --- 0.03874 0.05006 0.05294 0.09262 0.09275 Eigenvalues --- 0.12822 0.12837 0.14899 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16035 0.20112 0.21935 Eigenvalues --- 0.22000 0.22368 0.27497 0.28519 0.28822 Eigenvalues --- 0.36815 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38472 Eigenvalues --- 0.53930 0.54341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.38195330D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17062 -0.23471 0.06410 Iteration 1 RMS(Cart)= 0.00647294 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00005565 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001210 ClnCor: largest displacement from symmetrization is 3.34D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51913 0.00033 0.00011 0.00072 0.00083 2.51997 R2 2.84158 0.00022 0.00140 0.00029 0.00169 2.84327 R3 2.06417 -0.00022 -0.00040 -0.00058 -0.00098 2.06319 R4 2.05735 -0.00008 -0.00019 -0.00022 -0.00041 2.05695 R5 2.05399 -0.00003 -0.00006 -0.00018 -0.00024 2.05376 R6 2.91904 0.00121 0.00096 0.00419 0.00515 2.92419 R7 2.07629 -0.00037 -0.00059 -0.00099 -0.00158 2.07471 R8 2.08023 -0.00053 -0.00068 -0.00147 -0.00215 2.07808 R9 2.84158 0.00022 0.00140 0.00029 0.00169 2.84327 R10 2.08023 -0.00053 -0.00068 -0.00147 -0.00215 2.07808 R11 2.07629 -0.00037 -0.00059 -0.00099 -0.00158 2.07471 R12 2.51913 0.00033 0.00011 0.00072 0.00083 2.51997 R13 2.06417 -0.00022 -0.00040 -0.00058 -0.00098 2.06319 R14 2.05399 -0.00003 -0.00006 -0.00018 -0.00024 2.05376 R15 2.05735 -0.00008 -0.00019 -0.00022 -0.00041 2.05695 A1 2.19066 -0.00053 -0.00153 -0.00226 -0.00382 2.18685 A2 2.07533 0.00022 0.00026 0.00097 0.00120 2.07653 A3 2.01719 0.00031 0.00126 0.00124 0.00246 2.01965 A4 2.12559 -0.00022 -0.00092 -0.00110 -0.00204 2.12356 A5 2.12738 -0.00006 -0.00050 -0.00022 -0.00074 2.12664 A6 2.03016 0.00029 0.00142 0.00143 0.00283 2.03299 A7 1.97039 -0.00032 -0.00115 -0.00229 -0.00345 1.96694 A8 1.91656 0.00003 -0.00048 -0.00058 -0.00108 1.91548 A9 1.91231 0.00020 0.00073 0.00160 0.00233 1.91464 A10 1.91460 0.00003 -0.00046 -0.00093 -0.00139 1.91320 A11 1.88999 -0.00006 -0.00057 -0.00045 -0.00101 1.88898 A12 1.85633 0.00015 0.00215 0.00298 0.00512 1.86145 A13 1.97039 -0.00032 -0.00115 -0.00229 -0.00345 1.96694 A14 1.88999 -0.00006 -0.00057 -0.00045 -0.00101 1.88898 A15 1.91460 0.00003 -0.00046 -0.00093 -0.00139 1.91320 A16 1.91231 0.00020 0.00073 0.00160 0.00233 1.91464 A17 1.91656 0.00003 -0.00048 -0.00058 -0.00108 1.91548 A18 1.85633 0.00015 0.00215 0.00298 0.00512 1.86145 A19 2.19066 -0.00053 -0.00153 -0.00226 -0.00382 2.18685 A20 2.01719 0.00031 0.00126 0.00124 0.00246 2.01965 A21 2.07533 0.00022 0.00026 0.00097 0.00120 2.07653 A22 2.12738 -0.00006 -0.00050 -0.00022 -0.00074 2.12664 A23 2.12559 -0.00022 -0.00092 -0.00110 -0.00204 2.12356 A24 2.03016 0.00029 0.00142 0.00143 0.00283 2.03299 D1 -0.00698 -0.00004 -0.00240 -0.00498 -0.00739 -0.01437 D2 -3.13755 -0.00030 0.00076 -0.01751 -0.01675 3.12888 D3 3.13795 0.00016 -0.00386 0.01325 0.00939 -3.13585 D4 0.00738 -0.00011 -0.00070 0.00073 0.00003 0.00740 D5 -2.07731 0.00008 -0.00190 0.01133 0.00943 -2.06788 D6 0.06515 -0.00009 -0.00365 0.00810 0.00445 0.06961 D7 2.09800 0.00023 -0.00092 0.01230 0.01138 2.10938 D8 1.06104 -0.00011 -0.00048 -0.00637 -0.00686 1.05418 D9 -3.07968 -0.00028 -0.00224 -0.00960 -0.01184 -3.09152 D10 -1.04684 0.00004 0.00050 -0.00540 -0.00491 -1.05174 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02105 0.00000 0.00022 -0.00023 -0.00001 1.02104 D13 -0.99803 -0.00017 -0.00177 -0.00303 -0.00480 -1.00283 D14 0.99803 0.00017 0.00177 0.00303 0.00480 1.00283 D15 -1.12252 0.00016 0.00199 0.00280 0.00479 -1.11773 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02105 0.00000 -0.00022 0.00023 0.00001 -1.02104 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.12252 -0.00016 -0.00199 -0.00280 -0.00479 1.11773 D20 2.07731 -0.00008 0.00190 -0.01133 -0.00943 2.06788 D21 -1.06104 0.00011 0.00048 0.00637 0.00686 -1.05418 D22 -2.09800 -0.00023 0.00092 -0.01230 -0.01138 -2.10938 D23 1.04684 -0.00004 -0.00050 0.00540 0.00491 1.05174 D24 -0.06515 0.00009 0.00365 -0.00810 -0.00445 -0.06961 D25 3.07968 0.00028 0.00224 0.00960 0.01184 3.09152 D26 3.13755 0.00030 -0.00076 0.01751 0.01675 -3.12888 D27 0.00698 0.00004 0.00240 0.00498 0.00739 0.01437 D28 -0.00738 0.00011 0.00070 -0.00073 -0.00003 -0.00740 D29 -3.13795 -0.00016 0.00386 -0.01325 -0.00939 3.13585 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.018123 0.001800 NO RMS Displacement 0.006507 0.001200 NO Predicted change in Energy=-2.624500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875537 0.309931 0.383537 2 6 0 -3.000771 -0.200033 -0.118488 3 6 0 -0.562571 0.403657 -0.345249 4 6 0 0.562571 -0.403657 0.345249 5 6 0 1.875537 -0.309931 -0.383537 6 6 0 3.000771 0.200033 0.118488 7 1 0 -1.874853 0.680508 1.410518 8 1 0 -3.049384 -0.586652 -1.134841 9 1 0 -3.917196 -0.250466 0.463541 10 1 0 -0.686120 0.054145 -1.378662 11 1 0 -0.245371 1.454950 -0.403922 12 1 0 0.245371 -1.454950 0.403922 13 1 0 0.686120 -0.054145 1.378662 14 1 0 1.874853 -0.680508 -1.410518 15 1 0 3.917196 0.250466 -0.463541 16 1 0 3.049384 0.586652 1.134841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333508 0.000000 3 C 1.504591 2.522039 0.000000 4 C 2.540678 3.599156 1.547413 0.000000 5 C 3.878556 4.884743 2.540678 1.504591 0.000000 6 C 4.884743 6.019528 3.599156 2.522039 1.333508 7 H 1.091795 2.093060 2.209400 2.872499 4.273761 8 H 2.118313 1.088490 2.790772 3.907732 4.989577 9 H 2.118683 1.086801 3.512197 4.483946 5.854643 10 H 2.141375 2.647688 1.097891 2.177310 2.772167 11 H 2.142103 3.226867 1.099671 2.160659 2.759252 12 H 2.759252 3.519257 2.160659 1.099671 2.142103 13 H 2.772167 3.981947 2.177310 1.097891 2.141375 14 H 4.273761 5.066746 2.872499 2.209400 1.091795 15 H 5.854643 6.941202 4.483946 3.512197 2.118683 16 H 4.989577 6.228489 3.907732 2.790772 2.118313 6 7 8 9 10 6 C 0.000000 7 H 5.066746 0.000000 8 H 6.228489 3.076372 0.000000 9 H 6.941202 2.436112 1.849580 0.000000 10 H 3.981947 3.095955 2.460709 3.731803 0.000000 11 H 3.519257 2.558743 3.544696 4.140440 1.762564 12 H 3.226867 3.173132 3.738601 4.333740 2.514488 13 H 2.647688 2.664454 4.533789 4.697500 3.081817 14 H 2.093060 4.885786 4.932841 6.102858 2.664454 15 H 1.086801 6.102858 7.048733 7.904943 4.697500 16 H 1.088490 4.932841 6.612342 7.048733 4.533789 11 12 13 14 15 11 H 0.000000 12 H 3.059569 0.000000 13 H 2.514488 1.762564 0.000000 14 H 3.173132 2.558743 3.095955 0.000000 15 H 4.333740 4.140440 3.731803 2.436112 0.000000 16 H 3.738601 3.544696 2.460709 3.076372 1.849580 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 -1.875537 0.309931 0.383537 2 6 0 -3.000771 -0.200033 -0.118488 3 6 0 -0.562571 0.403657 -0.345249 4 6 0 0.562571 -0.403657 0.345249 5 6 0 1.875537 -0.309931 -0.383537 6 6 0 3.000771 0.200033 0.118488 7 1 0 -1.874853 0.680508 1.410518 8 1 0 -3.049384 -0.586652 -1.134841 9 1 0 -3.917196 -0.250466 0.463541 10 1 0 -0.686120 0.054145 -1.378662 11 1 0 -0.245371 1.454950 -0.403922 12 1 0 0.245371 -1.454950 0.403922 13 1 0 0.686120 -0.054145 1.378662 14 1 0 1.874853 -0.680508 -1.410518 15 1 0 3.917196 0.250466 -0.463541 16 1 0 3.049384 0.586652 1.134841 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2698375 1.3347779 1.3144189 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 211.4855391118 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\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000474 0.000109 0.000534 Ang= 0.08 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) = -234.611717591 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 0.000257614 -0.000562642 0.000005223 2 6 0.000083907 -0.000093254 0.000096933 3 6 -0.000420554 0.000422224 -0.000121701 4 6 0.000420554 -0.000422224 0.000121701 5 6 -0.000257614 0.000562642 -0.000005223 6 6 -0.000083907 0.000093254 -0.000096933 7 1 -0.000010749 0.000176705 -0.000016173 8 1 -0.000028876 0.000069914 -0.000049903 9 1 -0.000082111 0.000110262 -0.000049304 10 1 -0.000019932 -0.000016645 -0.000033025 11 1 0.000133074 0.000019500 -0.000045170 12 1 -0.000133074 -0.000019500 0.000045170 13 1 0.000019932 0.000016645 0.000033025 14 1 0.000010749 -0.000176705 0.000016173 15 1 0.000082111 -0.000110262 0.000049304 16 1 0.000028876 -0.000069914 0.000049903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562642 RMS 0.000189416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228056 RMS 0.000086297 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= -2.08D-05 DEPred=-2.62D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.4000D+00 1.3590D-01 Trust test= 7.91D-01 RLast= 4.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01250 0.01587 Eigenvalues --- 0.02637 0.02681 0.02681 0.03235 0.03686 Eigenvalues --- 0.03908 0.04774 0.05308 0.08962 0.09217 Eigenvalues --- 0.12527 0.12793 0.14847 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16030 0.19630 0.21943 Eigenvalues --- 0.22000 0.22188 0.27743 0.28162 0.28519 Eigenvalues --- 0.36814 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.38585 Eigenvalues --- 0.53930 0.54288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.85170003D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72937 0.37637 -0.15422 0.04849 Iteration 1 RMS(Cart)= 0.00260040 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 ClnCor: largest displacement from symmetrization is 7.40D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51997 -0.00001 -0.00017 0.00021 0.00005 2.52001 R2 2.84327 -0.00018 0.00052 -0.00093 -0.00041 2.84285 R3 2.06319 0.00004 0.00001 0.00005 0.00006 2.06326 R4 2.05695 0.00002 0.00000 0.00005 0.00005 2.05699 R5 2.05376 0.00004 0.00003 0.00006 0.00009 2.05385 R6 2.92419 0.00023 -0.00082 0.00170 0.00088 2.92507 R7 2.07471 0.00004 0.00005 0.00000 0.00005 2.07476 R8 2.07808 0.00006 0.00015 -0.00008 0.00007 2.07815 R9 2.84327 -0.00018 0.00052 -0.00093 -0.00041 2.84285 R10 2.07808 0.00006 0.00015 -0.00008 0.00007 2.07815 R11 2.07471 0.00004 0.00005 0.00000 0.00005 2.07476 R12 2.51997 -0.00001 -0.00017 0.00021 0.00005 2.52001 R13 2.06319 0.00004 0.00001 0.00005 0.00006 2.06326 R14 2.05376 0.00004 0.00003 0.00006 0.00009 2.05385 R15 2.05695 0.00002 0.00000 0.00005 0.00005 2.05699 A1 2.18685 0.00004 0.00000 0.00000 0.00001 2.18686 A2 2.07653 0.00002 -0.00015 0.00033 0.00020 2.07673 A3 2.01965 -0.00005 0.00018 -0.00031 -0.00012 2.01953 A4 2.12356 -0.00001 -0.00007 -0.00008 -0.00015 2.12340 A5 2.12664 0.00004 -0.00014 0.00030 0.00016 2.12680 A6 2.03299 -0.00002 0.00019 -0.00021 -0.00002 2.03297 A7 1.96694 -0.00019 0.00021 -0.00086 -0.00065 1.96629 A8 1.91548 0.00002 -0.00007 -0.00023 -0.00030 1.91517 A9 1.91464 0.00017 -0.00015 0.00120 0.00104 1.91569 A10 1.91320 0.00007 0.00006 -0.00006 0.00000 1.91320 A11 1.88898 -0.00003 -0.00007 -0.00011 -0.00018 1.88880 A12 1.86145 -0.00003 0.00002 0.00012 0.00014 1.86160 A13 1.96694 -0.00019 0.00021 -0.00086 -0.00065 1.96629 A14 1.88898 -0.00003 -0.00007 -0.00011 -0.00018 1.88880 A15 1.91320 0.00007 0.00006 -0.00006 0.00000 1.91320 A16 1.91464 0.00017 -0.00015 0.00120 0.00104 1.91569 A17 1.91548 0.00002 -0.00007 -0.00023 -0.00030 1.91517 A18 1.86145 -0.00003 0.00002 0.00012 0.00014 1.86160 A19 2.18685 0.00004 0.00000 0.00000 0.00001 2.18686 A20 2.01965 -0.00005 0.00018 -0.00031 -0.00012 2.01953 A21 2.07653 0.00002 -0.00015 0.00033 0.00020 2.07673 A22 2.12664 0.00004 -0.00014 0.00030 0.00016 2.12680 A23 2.12356 -0.00001 -0.00007 -0.00008 -0.00015 2.12340 A24 2.03299 -0.00002 0.00019 -0.00021 -0.00002 2.03297 D1 -0.01437 0.00000 0.00064 0.00158 0.00222 -0.01215 D2 3.12888 0.00020 0.00520 0.00076 0.00596 3.13485 D3 -3.13585 -0.00015 -0.00500 0.00038 -0.00462 -3.14047 D4 0.00740 0.00005 -0.00043 -0.00044 -0.00087 0.00653 D5 -2.06788 -0.00009 -0.00586 -0.00016 -0.00602 -2.07390 D6 0.06961 -0.00011 -0.00570 -0.00099 -0.00669 0.06291 D7 2.10938 -0.00003 -0.00581 -0.00028 -0.00609 2.10329 D8 1.05418 0.00006 -0.00039 0.00101 0.00062 1.05480 D9 -3.09152 0.00004 -0.00023 0.00017 -0.00006 -3.09157 D10 -1.05174 0.00011 -0.00033 0.00089 0.00055 -1.05119 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02104 -0.00006 0.00011 -0.00088 -0.00077 1.02026 D13 -1.00283 -0.00005 0.00009 -0.00093 -0.00084 -1.00367 D14 1.00283 0.00005 -0.00009 0.00093 0.00084 1.00367 D15 -1.11773 -0.00001 0.00002 0.00005 0.00007 -1.11766 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02104 0.00006 -0.00011 0.00088 0.00077 -1.02026 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11773 0.00001 -0.00002 -0.00005 -0.00007 1.11766 D20 2.06788 0.00009 0.00586 0.00016 0.00602 2.07390 D21 -1.05418 -0.00006 0.00039 -0.00101 -0.00062 -1.05480 D22 -2.10938 0.00003 0.00581 0.00028 0.00609 -2.10329 D23 1.05174 -0.00011 0.00033 -0.00089 -0.00055 1.05119 D24 -0.06961 0.00011 0.00570 0.00099 0.00669 -0.06291 D25 3.09152 -0.00004 0.00023 -0.00017 0.00006 3.09157 D26 -3.12888 -0.00020 -0.00520 -0.00076 -0.00596 -3.13485 D27 0.01437 0.00000 -0.00064 -0.00158 -0.00222 0.01215 D28 -0.00740 -0.00005 0.00043 0.00044 0.00087 -0.00653 D29 3.13585 0.00015 0.00500 -0.00038 0.00462 3.14047 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006702 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-4.314242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875519 0.306385 0.384435 2 6 0 -3.001794 -0.200461 -0.118477 3 6 0 -0.563603 0.402461 -0.345484 4 6 0 0.563603 -0.402461 0.345484 5 6 0 1.875519 -0.306385 -0.384435 6 6 0 3.001794 0.200461 0.118477 7 1 0 -1.874753 0.678260 1.410982 8 1 0 -3.051301 -0.584233 -1.135891 9 1 0 -3.919062 -0.247959 0.462560 10 1 0 -0.687479 0.051258 -1.378311 11 1 0 -0.247826 1.454131 -0.405789 12 1 0 0.247826 -1.454131 0.405789 13 1 0 0.687479 -0.051258 1.378311 14 1 0 1.874753 -0.678260 -1.410982 15 1 0 3.919062 0.247959 -0.462560 16 1 0 3.051301 0.584233 1.135891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333532 0.000000 3 C 1.504372 2.521868 0.000000 4 C 2.540334 3.601128 1.547880 0.000000 5 C 3.877749 4.885708 2.540334 1.504372 0.000000 6 C 4.885708 6.021624 3.601128 2.521868 1.333532 7 H 1.091829 2.093231 2.209152 2.872077 4.272891 8 H 2.118267 1.088514 2.790510 3.910888 4.991537 9 H 2.118837 1.086849 3.512134 4.486855 5.856449 10 H 2.140982 2.646998 1.097916 2.177737 2.772122 11 H 2.142700 3.225611 1.099710 2.160963 2.758345 12 H 2.758345 3.522297 2.160963 1.099710 2.142700 13 H 2.772122 3.984140 2.177737 1.097916 2.140982 14 H 4.272891 5.067502 2.872077 2.209152 1.091829 15 H 5.856449 6.943899 4.486855 3.512134 2.118837 16 H 4.991537 6.231304 3.910888 2.790510 2.118267 6 7 8 9 10 6 C 0.000000 7 H 5.067502 0.000000 8 H 6.231304 3.076478 0.000000 9 H 6.943899 2.436511 1.849631 0.000000 10 H 3.984140 3.095627 2.459730 3.731148 0.000000 11 H 3.522297 2.559205 3.542238 4.138734 1.762710 12 H 3.225611 3.172199 3.744027 4.338321 2.514757 13 H 2.646998 2.664263 4.536932 4.700800 3.082205 14 H 2.093231 4.884919 4.934625 6.104394 2.664263 15 H 1.086849 6.104394 7.052084 7.908096 4.700800 16 H 1.088514 4.934625 6.615743 7.052084 4.536932 11 12 13 14 15 11 H 0.000000 12 H 3.059791 0.000000 13 H 2.514757 1.762710 0.000000 14 H 3.172199 2.559205 3.095627 0.000000 15 H 4.338321 4.138734 3.731148 2.436511 0.000000 16 H 3.744027 3.542238 2.459730 3.076478 1.849631 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 -1.875519 0.306385 0.384435 2 6 0 -3.001794 -0.200461 -0.118477 3 6 0 -0.563603 0.402461 -0.345484 4 6 0 0.563603 -0.402461 0.345484 5 6 0 1.875519 -0.306385 -0.384435 6 6 0 3.001794 0.200461 0.118477 7 1 0 -1.874753 0.678260 1.410982 8 1 0 -3.051301 -0.584233 -1.135891 9 1 0 -3.919062 -0.247959 0.462560 10 1 0 -0.687479 0.051258 -1.378311 11 1 0 -0.247826 1.454131 -0.405789 12 1 0 0.247826 -1.454131 0.405789 13 1 0 0.687479 -0.051258 1.378311 14 1 0 1.874753 -0.678260 -1.410982 15 1 0 3.919062 0.247959 -0.462560 16 1 0 3.051301 0.584233 1.135891 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3021445 1.3342018 1.3136193 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 211.4741050984 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\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 -0.000047 -0.000198 Ang= -0.03 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) = -234.611721511 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.000019137 -0.000026694 -0.000102448 2 6 0.000048647 0.000029240 0.000064305 3 6 -0.000201259 0.000018077 0.000036204 4 6 0.000201259 -0.000018077 -0.000036204 5 6 -0.000019137 0.000026694 0.000102448 6 6 -0.000048647 -0.000029240 -0.000064305 7 1 0.000004885 0.000007952 0.000024683 8 1 -0.000011746 -0.000005226 -0.000005930 9 1 -0.000011054 -0.000009095 -0.000014266 10 1 0.000027875 -0.000001111 -0.000027128 11 1 0.000032947 0.000003286 0.000006686 12 1 -0.000032947 -0.000003286 -0.000006686 13 1 -0.000027875 0.000001111 0.000027128 14 1 -0.000004885 -0.000007952 -0.000024683 15 1 0.000011054 0.000009095 0.000014266 16 1 0.000011746 0.000005226 0.000005930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201259 RMS 0.000052055 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 0.000085947 RMS 0.000022437 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= -3.92D-06 DEPred=-4.31D-06 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.4000D+00 5.7694D-02 Trust test= 9.09D-01 RLast= 1.92D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00237 0.01250 0.01669 Eigenvalues --- 0.02659 0.02681 0.02681 0.03432 0.03912 Eigenvalues --- 0.03982 0.04889 0.05310 0.08661 0.09210 Eigenvalues --- 0.12788 0.12803 0.15044 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.20094 0.21915 Eigenvalues --- 0.21942 0.22000 0.26807 0.28185 0.28519 Eigenvalues --- 0.36851 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.38530 Eigenvalues --- 0.53930 0.54427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.92757512D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07366 -0.05864 -0.02481 0.02035 -0.01057 Iteration 1 RMS(Cart)= 0.00078556 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 9.23D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52001 -0.00004 0.00002 -0.00011 -0.00009 2.51992 R2 2.84285 -0.00006 -0.00017 -0.00013 -0.00030 2.84256 R3 2.06326 0.00003 0.00002 0.00006 0.00008 2.06334 R4 2.05699 0.00001 0.00000 0.00002 0.00003 2.05702 R5 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R6 2.92507 0.00009 0.00010 0.00029 0.00039 2.92546 R7 2.07476 0.00002 0.00003 0.00005 0.00007 2.07483 R8 2.07815 0.00001 0.00002 0.00001 0.00003 2.07818 R9 2.84285 -0.00006 -0.00017 -0.00013 -0.00030 2.84256 R10 2.07815 0.00001 0.00002 0.00001 0.00003 2.07818 R11 2.07476 0.00002 0.00003 0.00005 0.00007 2.07483 R12 2.52001 -0.00004 0.00002 -0.00011 -0.00009 2.51992 R13 2.06326 0.00003 0.00002 0.00006 0.00008 2.06334 R14 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R15 2.05699 0.00001 0.00000 0.00002 0.00003 2.05702 A1 2.18686 0.00004 0.00010 0.00012 0.00022 2.18708 A2 2.07673 -0.00001 0.00000 -0.00007 -0.00006 2.07667 A3 2.01953 -0.00002 -0.00010 -0.00006 -0.00016 2.01937 A4 2.12340 0.00000 0.00005 -0.00003 0.00002 2.12343 A5 2.12680 0.00002 0.00005 0.00009 0.00015 2.12695 A6 2.03297 -0.00002 -0.00010 -0.00007 -0.00017 2.03280 A7 1.96629 0.00001 -0.00003 0.00003 0.00001 1.96629 A8 1.91517 0.00002 0.00004 0.00034 0.00038 1.91555 A9 1.91569 0.00001 0.00005 0.00010 0.00015 1.91584 A10 1.91320 -0.00002 0.00003 -0.00015 -0.00011 1.91309 A11 1.88880 -0.00003 0.00000 -0.00040 -0.00040 1.88840 A12 1.86160 0.00000 -0.00010 0.00007 -0.00003 1.86157 A13 1.96629 0.00001 -0.00003 0.00003 0.00001 1.96629 A14 1.88880 -0.00003 0.00000 -0.00040 -0.00040 1.88840 A15 1.91320 -0.00002 0.00003 -0.00015 -0.00011 1.91309 A16 1.91569 0.00001 0.00005 0.00010 0.00015 1.91584 A17 1.91517 0.00002 0.00004 0.00034 0.00038 1.91555 A18 1.86160 0.00000 -0.00010 0.00007 -0.00003 1.86157 A19 2.18686 0.00004 0.00010 0.00012 0.00022 2.18708 A20 2.01953 -0.00002 -0.00010 -0.00006 -0.00016 2.01937 A21 2.07673 -0.00001 0.00000 -0.00007 -0.00006 2.07667 A22 2.12680 0.00002 0.00005 0.00009 0.00015 2.12695 A23 2.12340 0.00000 0.00005 -0.00003 0.00002 2.12343 A24 2.03297 -0.00002 -0.00010 -0.00007 -0.00017 2.03280 D1 -0.01215 0.00000 0.00009 -0.00034 -0.00025 -0.01240 D2 3.13485 0.00000 -0.00001 -0.00007 -0.00009 3.13476 D3 -3.14047 0.00000 0.00007 -0.00016 -0.00009 -3.14055 D4 0.00653 0.00000 -0.00003 0.00010 0.00007 0.00660 D5 -2.07390 0.00000 0.00148 -0.00013 0.00135 -2.07255 D6 0.06291 0.00000 0.00154 -0.00006 0.00148 0.06439 D7 2.10329 0.00002 0.00147 0.00028 0.00175 2.10505 D8 1.05480 -0.00001 0.00150 -0.00030 0.00120 1.05600 D9 -3.09157 -0.00001 0.00155 -0.00023 0.00133 -3.09024 D10 -1.05119 0.00001 0.00149 0.00011 0.00160 -1.04959 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02026 0.00000 -0.00004 0.00013 0.00009 1.02035 D13 -1.00367 0.00002 0.00006 0.00035 0.00041 -1.00326 D14 1.00367 -0.00002 -0.00006 -0.00035 -0.00041 1.00326 D15 -1.11766 -0.00002 -0.00010 -0.00022 -0.00032 -1.11798 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02026 0.00000 0.00004 -0.00013 -0.00009 -1.02035 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.11766 0.00002 0.00010 0.00022 0.00032 1.11798 D20 2.07390 0.00000 -0.00148 0.00013 -0.00135 2.07255 D21 -1.05480 0.00001 -0.00150 0.00030 -0.00120 -1.05600 D22 -2.10329 -0.00002 -0.00147 -0.00028 -0.00175 -2.10505 D23 1.05119 -0.00001 -0.00149 -0.00011 -0.00160 1.04959 D24 -0.06291 0.00000 -0.00154 0.00006 -0.00148 -0.06439 D25 3.09157 0.00001 -0.00155 0.00023 -0.00133 3.09024 D26 -3.13485 0.00000 0.00001 0.00007 0.00009 -3.13476 D27 0.01215 0.00000 -0.00009 0.00034 0.00025 0.01240 D28 -0.00653 0.00000 0.00003 -0.00010 -0.00007 -0.00660 D29 3.14047 0.00000 -0.00007 0.00016 0.00009 3.14055 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002096 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-1.149271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875422 0.306792 0.384240 2 6 0 -3.001501 -0.200746 -0.118285 3 6 0 -0.563527 0.402842 -0.345399 4 6 0 0.563527 -0.402842 0.345399 5 6 0 1.875422 -0.306792 -0.384240 6 6 0 3.001501 0.200746 0.118285 7 1 0 -1.874801 0.679291 1.410605 8 1 0 -3.050971 -0.585095 -1.135497 9 1 0 -3.918817 -0.248225 0.462684 10 1 0 -0.687013 0.052367 -1.378559 11 1 0 -0.247099 1.454382 -0.404873 12 1 0 0.247099 -1.454382 0.404873 13 1 0 0.687013 -0.052367 1.378559 14 1 0 1.874801 -0.679291 -1.410605 15 1 0 3.918817 0.248225 -0.462684 16 1 0 3.050971 0.585095 1.135497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333484 0.000000 3 C 1.504216 2.521828 0.000000 4 C 2.540386 3.600732 1.548088 0.000000 5 C 3.877612 4.885320 2.540386 1.504216 0.000000 6 C 4.885320 6.021063 3.600732 2.521828 1.333484 7 H 1.091871 2.093185 2.208939 2.872476 4.272938 8 H 2.118249 1.088528 2.790637 3.910353 4.991111 9 H 2.118882 1.086852 3.512102 4.486543 5.856101 10 H 2.141147 2.647492 1.097954 2.177865 2.771955 11 H 2.142684 3.226191 1.099727 2.160857 2.758125 12 H 2.758125 3.521179 2.160857 1.099727 2.142684 13 H 2.771955 3.983427 2.177865 1.097954 2.141147 14 H 4.272938 5.067289 2.872476 2.208939 1.091871 15 H 5.856101 6.943414 4.486543 3.512102 2.118882 16 H 4.991111 6.230725 3.910353 2.790637 2.118249 6 7 8 9 10 6 C 0.000000 7 H 5.067289 0.000000 8 H 6.230725 3.076473 0.000000 9 H 6.943414 2.436563 1.849547 0.000000 10 H 3.983427 3.095693 2.460434 3.731634 0.000000 11 H 3.521179 2.558542 3.543300 4.139207 1.762735 12 H 3.226191 3.172777 3.742415 4.337398 2.514654 13 H 2.647492 2.664440 4.536166 4.700091 3.082307 14 H 2.093185 4.885129 4.934348 6.104182 2.664440 15 H 1.086852 6.104182 7.051599 7.907672 4.700091 16 H 1.088528 4.934348 6.615168 7.051599 4.536166 11 12 13 14 15 11 H 0.000000 12 H 3.059547 0.000000 13 H 2.514654 1.762735 0.000000 14 H 3.172777 2.558542 3.095693 0.000000 15 H 4.337398 4.139207 3.731634 2.436563 0.000000 16 H 3.742415 3.543300 2.460434 3.076473 1.849547 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 -1.875422 0.306792 0.384240 2 6 0 -3.001501 -0.200746 -0.118285 3 6 0 -0.563527 0.402842 -0.345399 4 6 0 0.563527 -0.402842 0.345399 5 6 0 1.875422 -0.306792 -0.384240 6 6 0 3.001501 0.200746 0.118285 7 1 0 -1.874801 0.679291 1.410605 8 1 0 -3.050971 -0.585095 -1.135497 9 1 0 -3.918817 -0.248225 0.462684 10 1 0 -0.687013 0.052367 -1.378559 11 1 0 -0.247099 1.454382 -0.404873 12 1 0 0.247099 -1.454382 0.404873 13 1 0 0.687013 -0.052367 1.378559 14 1 0 1.874801 -0.679291 -1.410605 15 1 0 3.918817 0.248225 -0.462684 16 1 0 3.050971 0.585095 1.135497 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2954602 1.3343576 1.3138510 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 211.4784814569 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\ml4111\Desktop\phycomp\hexadiene_anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000005 0.000003 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) = -234.611721643 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 0.000012678 0.000001260 -0.000004668 2 6 -0.000007422 0.000005791 0.000004447 3 6 -0.000036360 0.000027884 -0.000001133 4 6 0.000036360 -0.000027884 0.000001133 5 6 -0.000012678 -0.000001260 0.000004668 6 6 0.000007422 -0.000005791 -0.000004447 7 1 0.000000691 -0.000005089 0.000004695 8 1 -0.000002028 -0.000003916 -0.000002111 9 1 0.000000007 -0.000004267 -0.000001303 10 1 0.000009551 -0.000002748 0.000003340 11 1 -0.000000004 0.000002247 -0.000002894 12 1 0.000000004 -0.000002247 0.000002894 13 1 -0.000009551 0.000002748 -0.000003340 14 1 -0.000000691 0.000005089 -0.000004695 15 1 -0.000000007 0.000004267 0.000001303 16 1 0.000002028 0.000003916 0.000002111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036360 RMS 0.000010426 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 0.000030987 RMS 0.000005210 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= -1.32D-07 DEPred=-1.15D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.26D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01250 0.01668 Eigenvalues --- 0.02659 0.02681 0.02681 0.03505 0.03912 Eigenvalues --- 0.04033 0.04902 0.05311 0.07540 0.09209 Eigenvalues --- 0.12788 0.12822 0.14899 0.15920 0.15999 Eigenvalues --- 0.16000 0.16000 0.16014 0.19972 0.21358 Eigenvalues --- 0.21942 0.22000 0.25358 0.28364 0.28519 Eigenvalues --- 0.36794 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37316 0.38466 Eigenvalues --- 0.53930 0.54977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.80184647D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11664 -0.09119 -0.01365 -0.01785 0.00605 Iteration 1 RMS(Cart)= 0.00019642 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51992 0.00001 -0.00001 0.00002 0.00001 2.51993 R2 2.84256 0.00000 -0.00005 0.00002 -0.00003 2.84253 R3 2.06334 0.00000 0.00001 0.00000 0.00001 2.06335 R4 2.05702 0.00000 0.00001 0.00000 0.00001 2.05703 R5 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R6 2.92546 0.00003 0.00009 0.00005 0.00014 2.92561 R7 2.07483 0.00000 0.00001 -0.00001 -0.00001 2.07483 R8 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R9 2.84256 0.00000 -0.00005 0.00002 -0.00003 2.84253 R10 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R11 2.07483 0.00000 0.00001 -0.00001 -0.00001 2.07483 R12 2.51992 0.00001 -0.00001 0.00002 0.00001 2.51993 R13 2.06334 0.00000 0.00001 0.00000 0.00001 2.06335 R14 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R15 2.05702 0.00000 0.00001 0.00000 0.00001 2.05703 A1 2.18708 0.00001 0.00001 0.00003 0.00004 2.18711 A2 2.07667 0.00000 0.00001 -0.00003 -0.00002 2.07665 A3 2.01937 0.00000 -0.00002 0.00000 -0.00002 2.01935 A4 2.12343 0.00000 0.00000 0.00001 0.00001 2.12344 A5 2.12695 0.00000 0.00002 0.00000 0.00002 2.12697 A6 2.03280 0.00000 -0.00002 -0.00001 -0.00003 2.03277 A7 1.96629 0.00000 -0.00002 0.00001 -0.00001 1.96628 A8 1.91555 0.00001 0.00002 0.00004 0.00007 1.91562 A9 1.91584 0.00000 0.00005 0.00001 0.00006 1.91589 A10 1.91309 -0.00001 -0.00002 -0.00010 -0.00012 1.91297 A11 1.88840 0.00000 -0.00004 0.00005 0.00001 1.88841 A12 1.86157 0.00000 0.00001 -0.00002 -0.00001 1.86156 A13 1.96629 0.00000 -0.00002 0.00001 -0.00001 1.96628 A14 1.88840 0.00000 -0.00004 0.00005 0.00001 1.88841 A15 1.91309 -0.00001 -0.00002 -0.00010 -0.00012 1.91297 A16 1.91584 0.00000 0.00005 0.00001 0.00006 1.91589 A17 1.91555 0.00001 0.00002 0.00004 0.00007 1.91562 A18 1.86157 0.00000 0.00001 -0.00002 -0.00001 1.86156 A19 2.18708 0.00001 0.00001 0.00003 0.00004 2.18711 A20 2.01937 0.00000 -0.00002 0.00000 -0.00002 2.01935 A21 2.07667 0.00000 0.00001 -0.00003 -0.00002 2.07665 A22 2.12695 0.00000 0.00002 0.00000 0.00002 2.12697 A23 2.12343 0.00000 0.00000 0.00001 0.00001 2.12344 A24 2.03280 0.00000 -0.00002 -0.00001 -0.00003 2.03277 D1 -0.01240 0.00000 0.00006 0.00000 0.00006 -0.01234 D2 3.13476 0.00000 -0.00003 0.00000 -0.00004 3.13472 D3 -3.14055 0.00000 0.00010 -0.00002 0.00008 -3.14047 D4 0.00660 0.00000 0.00001 -0.00002 -0.00001 0.00659 D5 -2.07255 0.00000 -0.00037 0.00006 -0.00031 -2.07286 D6 0.06439 0.00000 -0.00039 -0.00003 -0.00042 0.06397 D7 2.10505 0.00000 -0.00034 -0.00002 -0.00036 2.10469 D8 1.05600 0.00000 -0.00041 0.00008 -0.00034 1.05566 D9 -3.09024 -0.00001 -0.00044 -0.00001 -0.00045 -3.09069 D10 -1.04959 0.00000 -0.00039 0.00000 -0.00039 -1.04998 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02035 0.00000 -0.00003 -0.00005 -0.00007 1.02028 D13 -1.00326 0.00000 0.00000 -0.00001 -0.00001 -1.00327 D14 1.00326 0.00000 0.00000 0.00001 0.00001 1.00327 D15 -1.11798 0.00000 -0.00003 -0.00004 -0.00007 -1.11805 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02035 0.00000 0.00003 0.00005 0.00007 -1.02028 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11798 0.00000 0.00003 0.00004 0.00007 1.11805 D20 2.07255 0.00000 0.00037 -0.00006 0.00031 2.07286 D21 -1.05600 0.00000 0.00041 -0.00008 0.00034 -1.05566 D22 -2.10505 0.00000 0.00034 0.00002 0.00036 -2.10469 D23 1.04959 0.00000 0.00039 0.00000 0.00039 1.04998 D24 -0.06439 0.00000 0.00039 0.00003 0.00042 -0.06397 D25 3.09024 0.00001 0.00044 0.00001 0.00045 3.09069 D26 -3.13476 0.00000 0.00003 0.00000 0.00004 -3.13472 D27 0.01240 0.00000 -0.00006 0.00000 -0.00006 0.01234 D28 -0.00660 0.00000 -0.00001 0.00002 0.00001 -0.00659 D29 3.14055 0.00000 -0.00010 0.00002 -0.00008 3.14047 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-8.379752D-09 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) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.098 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,13) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.3102 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9843 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.7014 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.6635 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8651 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.4707 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.6604 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.753 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.7693 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.6118 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.1972 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.66 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6604 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.1972 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.6118 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7693 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.753 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.66 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.3102 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7014 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9843 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8651 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6635 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4707 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -0.7104 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 179.6084 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -179.9405 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 0.3784 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -118.7483 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 3.6895 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 120.6104 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 60.5042 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -177.058 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -60.1371 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) 58.4618 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -57.4828 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 57.4828 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -64.0554 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.4618 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 64.0554 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.7483 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.5042 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -120.6104 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 60.1371 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -3.6895 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 177.058 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.6084 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.7104 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.3784 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.9405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875422 0.306792 0.384240 2 6 0 -3.001501 -0.200746 -0.118285 3 6 0 -0.563527 0.402842 -0.345399 4 6 0 0.563527 -0.402842 0.345399 5 6 0 1.875422 -0.306792 -0.384240 6 6 0 3.001501 0.200746 0.118285 7 1 0 -1.874801 0.679291 1.410605 8 1 0 -3.050971 -0.585095 -1.135497 9 1 0 -3.918817 -0.248225 0.462684 10 1 0 -0.687013 0.052367 -1.378559 11 1 0 -0.247099 1.454382 -0.404873 12 1 0 0.247099 -1.454382 0.404873 13 1 0 0.687013 -0.052367 1.378559 14 1 0 1.874801 -0.679291 -1.410605 15 1 0 3.918817 0.248225 -0.462684 16 1 0 3.050971 0.585095 1.135497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333484 0.000000 3 C 1.504216 2.521828 0.000000 4 C 2.540386 3.600732 1.548088 0.000000 5 C 3.877612 4.885320 2.540386 1.504216 0.000000 6 C 4.885320 6.021063 3.600732 2.521828 1.333484 7 H 1.091871 2.093185 2.208939 2.872476 4.272938 8 H 2.118249 1.088528 2.790637 3.910353 4.991111 9 H 2.118882 1.086852 3.512102 4.486543 5.856101 10 H 2.141147 2.647492 1.097954 2.177865 2.771955 11 H 2.142684 3.226191 1.099727 2.160857 2.758125 12 H 2.758125 3.521179 2.160857 1.099727 2.142684 13 H 2.771955 3.983427 2.177865 1.097954 2.141147 14 H 4.272938 5.067289 2.872476 2.208939 1.091871 15 H 5.856101 6.943414 4.486543 3.512102 2.118882 16 H 4.991111 6.230725 3.910353 2.790637 2.118249 6 7 8 9 10 6 C 0.000000 7 H 5.067289 0.000000 8 H 6.230725 3.076473 0.000000 9 H 6.943414 2.436563 1.849547 0.000000 10 H 3.983427 3.095693 2.460434 3.731634 0.000000 11 H 3.521179 2.558542 3.543300 4.139207 1.762735 12 H 3.226191 3.172777 3.742415 4.337398 2.514654 13 H 2.647492 2.664440 4.536166 4.700091 3.082307 14 H 2.093185 4.885129 4.934348 6.104182 2.664440 15 H 1.086852 6.104182 7.051599 7.907672 4.700091 16 H 1.088528 4.934348 6.615168 7.051599 4.536166 11 12 13 14 15 11 H 0.000000 12 H 3.059547 0.000000 13 H 2.514654 1.762735 0.000000 14 H 3.172777 2.558542 3.095693 0.000000 15 H 4.337398 4.139207 3.731634 2.436563 0.000000 16 H 3.742415 3.543300 2.460434 3.076473 1.849547 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 -1.875422 0.306792 0.384240 2 6 0 -3.001501 -0.200746 -0.118285 3 6 0 -0.563527 0.402842 -0.345399 4 6 0 0.563527 -0.402842 0.345399 5 6 0 1.875422 -0.306792 -0.384240 6 6 0 3.001501 0.200746 0.118285 7 1 0 -1.874801 0.679291 1.410605 8 1 0 -3.050971 -0.585095 -1.135497 9 1 0 -3.918817 -0.248225 0.462684 10 1 0 -0.687013 0.052367 -1.378559 11 1 0 -0.247099 1.454382 -0.404873 12 1 0 0.247099 -1.454382 0.404873 13 1 0 0.687013 -0.052367 1.378559 14 1 0 1.874801 -0.679291 -1.410605 15 1 0 3.918817 0.248225 -0.462684 16 1 0 3.050971 0.585095 1.135497 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2954602 1.3343576 1.3138510 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70915 -0.63051 Alpha occ. eigenvalues -- -0.55585 -0.54726 -0.47481 -0.45812 -0.43917 Alpha occ. eigenvalues -- -0.40109 -0.39953 -0.38018 -0.35057 -0.33832 Alpha occ. eigenvalues -- -0.32899 -0.25908 -0.24666 Alpha virt. eigenvalues -- 0.02001 0.02736 0.10999 0.11366 0.12807 Alpha virt. eigenvalues -- 0.14706 0.15079 0.15791 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19137 0.20596 0.24365 0.29684 0.31246 Alpha virt. eigenvalues -- 0.37526 0.37739 0.48793 0.51651 0.53037 Alpha virt. eigenvalues -- 0.53186 0.54837 0.58054 0.60552 0.60769 Alpha virt. eigenvalues -- 0.65089 0.66980 0.67847 0.68783 0.70381 Alpha virt. eigenvalues -- 0.74659 0.76277 0.79380 0.83501 0.84894 Alpha virt. eigenvalues -- 0.86697 0.87546 0.90050 0.90135 0.93155 Alpha virt. eigenvalues -- 0.93338 0.95932 0.96572 0.99390 1.10447 Alpha virt. eigenvalues -- 1.17493 1.18888 1.30450 1.30919 1.33657 Alpha virt. eigenvalues -- 1.37831 1.47350 1.48777 1.60960 1.62202 Alpha virt. eigenvalues -- 1.67706 1.71134 1.75451 1.85537 1.90215 Alpha virt. eigenvalues -- 1.91171 1.94121 1.98914 1.99915 2.01714 Alpha virt. eigenvalues -- 2.08914 2.13617 2.20157 2.23340 2.25388 Alpha virt. eigenvalues -- 2.34878 2.35737 2.41847 2.46341 2.51968 Alpha virt. eigenvalues -- 2.59860 2.61682 2.78496 2.78801 2.85134 Alpha virt. eigenvalues -- 2.93656 4.10563 4.12824 4.18616 4.32124 Alpha virt. eigenvalues -- 4.39374 4.51487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770257 0.685007 0.388376 -0.041023 0.003956 -0.000046 2 C 0.685007 5.007102 -0.032336 -0.001571 -0.000046 -0.000001 3 C 0.388376 -0.032336 5.054586 0.351881 -0.041023 -0.001571 4 C -0.041023 -0.001571 0.351881 5.054586 0.388376 -0.032336 5 C 0.003956 -0.000046 -0.041023 0.388376 4.770257 0.685007 6 C -0.000046 -0.000001 -0.001571 -0.032336 0.685007 5.007102 7 H 0.367098 -0.047485 -0.056938 -0.002122 0.000031 0.000000 8 H -0.035252 0.368710 -0.012404 0.000190 -0.000007 0.000000 9 H -0.024681 0.365369 0.004904 -0.000103 0.000002 0.000000 10 H -0.037924 -0.006760 0.367805 -0.038450 -0.002068 0.000083 11 H -0.032420 0.000795 0.363133 -0.043995 0.000502 0.001638 12 H 0.000502 0.001638 -0.043995 0.363133 -0.032420 0.000795 13 H -0.002068 0.000083 -0.038450 0.367805 -0.037924 -0.006760 14 H 0.000031 0.000000 -0.002122 -0.056938 0.367098 -0.047485 15 H 0.000002 0.000000 -0.000103 0.004904 -0.024681 0.365369 16 H -0.000007 0.000000 0.000190 -0.012404 -0.035252 0.368710 7 8 9 10 11 12 1 C 0.367098 -0.035252 -0.024681 -0.037924 -0.032420 0.000502 2 C -0.047485 0.368710 0.365369 -0.006760 0.000795 0.001638 3 C -0.056938 -0.012404 0.004904 0.367805 0.363133 -0.043995 4 C -0.002122 0.000190 -0.000103 -0.038450 -0.043995 0.363133 5 C 0.000031 -0.000007 0.000002 -0.002068 0.000502 -0.032420 6 C 0.000000 0.000000 0.000000 0.000083 0.001638 0.000795 7 H 0.610199 0.006120 -0.008206 0.005401 -0.001939 -0.000168 8 H 0.006120 0.574892 -0.043783 0.007081 0.000154 0.000065 9 H -0.008206 -0.043783 0.568448 0.000054 -0.000207 -0.000050 10 H 0.005401 0.007081 0.000054 0.597647 -0.035482 -0.004588 11 H -0.001939 0.000154 -0.000207 -0.035482 0.596210 0.006297 12 H -0.000168 0.000065 -0.000050 -0.004588 0.006297 0.596210 13 H 0.004053 0.000019 0.000005 0.005347 -0.004588 -0.035482 14 H 0.000006 0.000000 0.000000 0.004053 -0.000168 -0.001939 15 H 0.000000 0.000000 0.000000 0.000005 -0.000050 -0.000207 16 H 0.000000 0.000000 0.000000 0.000019 0.000065 0.000154 13 14 15 16 1 C -0.002068 0.000031 0.000002 -0.000007 2 C 0.000083 0.000000 0.000000 0.000000 3 C -0.038450 -0.002122 -0.000103 0.000190 4 C 0.367805 -0.056938 0.004904 -0.012404 5 C -0.037924 0.367098 -0.024681 -0.035252 6 C -0.006760 -0.047485 0.365369 0.368710 7 H 0.004053 0.000006 0.000000 0.000000 8 H 0.000019 0.000000 0.000000 0.000000 9 H 0.000005 0.000000 0.000000 0.000000 10 H 0.005347 0.004053 0.000005 0.000019 11 H -0.004588 -0.000168 -0.000050 0.000065 12 H -0.035482 -0.001939 -0.000207 0.000154 13 H 0.597647 0.005401 0.000054 0.007081 14 H 0.005401 0.610199 -0.008206 0.006120 15 H 0.000054 -0.008206 0.568448 -0.043783 16 H 0.007081 0.006120 -0.043783 0.574892 Mulliken charges: 1 1 C -0.041807 2 C -0.340505 3 C -0.301934 4 C -0.301934 5 C -0.041807 6 C -0.340505 7 H 0.123951 8 H 0.134215 9 H 0.138249 10 H 0.137776 11 H 0.150055 12 H 0.150055 13 H 0.137776 14 H 0.123951 15 H 0.138249 16 H 0.134215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082144 2 C -0.068041 3 C -0.014102 4 C -0.014102 5 C 0.082144 6 C -0.068041 Electronic spatial extent (au): = 926.5114 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= -38.3889 YY= -39.8542 ZZ= -36.4759 XY= 1.0514 XZ= -0.4699 YZ= 1.7096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1492 YY= -1.6145 ZZ= 1.7637 XY= 1.0514 XZ= -0.4699 YZ= 1.7096 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= -1039.3126 YYYY= -85.4419 ZZZZ= -101.5235 XXXY= 24.1689 XXXZ= -11.4286 YYYX= 0.3773 YYYZ= -3.5655 ZZZX= 5.2871 ZZZY= 0.2680 XXYY= -213.2773 XXZZ= -189.5750 YYZZ= -32.0456 XXYZ= 8.2628 YYXZ= 2.1308 ZZXY= 0.6819 N-N= 2.114784814569D+02 E-N=-9.649233782213D+02 KE= 2.322230786428D+02 Symmetry AG KE= 1.176807816143D+02 Symmetry AU KE= 1.145422970285D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H10|ML4111|10-Ma r-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||hexadiene_anti2_opt_ 631g||0,1|C,-1.8754217432,0.3067916879,0.3842397523|C,-3.0015011084,-0 .2007464063,-0.1182851044|C,-0.5635268419,0.402842108,-0.3453985264|C, 0.5635268419,-0.402842108,0.3453985264|C,1.8754217432,-0.3067916879,-0 .3842397523|C,3.0015011084,0.2007464063,0.1182851044|H,-1.8748011259,0 .6792905802,1.4106050476|H,-3.0509707487,-0.5850954209,-1.1354974134|H ,-3.9188172377,-0.2482245747,0.4626838513|H,-0.6870127017,0.0523665305 ,-1.378559451|H,-0.2470994577,1.4543816872,-0.4048729803|H,0.247099457 7,-1.4543816872,0.4048729803|H,0.6870127017,-0.0523665305,1.378559451| H,1.8748011259,-0.6792905802,-1.4106050476|H,3.9188172377,0.2482245747 ,-0.4626838513|H,3.0509707487,0.5850954209,1.1354974134||Version=EM64W -G09RevD.01|State=1-AG|HF=-234.6117216|RMSD=2.086e-009|RMSF=1.043e-005 |Dipole=0.,0.,0.|Quadrupole=-0.1109254,-1.2003724,1.3112978,0.7817209, -0.349389,1.2710108|PG=CI [X(C6H10)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:30:07 2014.