Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2016 ****************************************** %nosave %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti 2DFT.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.07701 -0.15656 -0.0985 H -3.13192 -1.21923 -0.21082 H -3.96523 0.43567 -0.17079 C -1.88249 0.43927 0.13533 H -1.82758 1.50194 0.24765 C -0.60411 -0.41309 0.23938 H -0.45388 -0.70797 1.25691 H -0.7056 -1.28449 -0.37322 C 0.60411 0.41309 -0.23938 H 0.7056 1.28449 0.37322 H 0.45388 0.70797 -1.25691 C 1.88249 -0.43927 -0.13533 H 1.82758 -1.50194 -0.24765 C 3.07701 0.15656 0.0985 H 3.13192 1.21923 0.21082 H 3.96523 -0.43567 0.17079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -3.077006 -0.156562 -0.098496 2 1 0 -3.131918 -1.219233 -0.210815 3 1 0 -3.965228 0.435667 -0.170793 4 6 0 -1.882488 0.439272 0.135328 5 1 0 -1.827576 1.501943 0.247649 6 6 0 -0.604112 -0.413094 0.239379 7 1 0 -0.453883 -0.707971 1.256914 8 1 0 -0.705598 -1.284486 -0.373219 9 6 0 0.604112 0.413094 -0.239379 10 1 0 0.705598 1.284486 0.373219 11 1 0 0.453883 0.707971 -1.256914 12 6 0 1.882488 -0.439272 -0.135328 13 1 0 1.827576 -1.501943 -0.247649 14 6 0 3.077006 0.156562 0.098496 15 1 0 3.131918 1.219233 0.210815 16 1 0 3.965228 -0.435667 0.170793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 2.640315 2.432625 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619117 4.778395 2.732978 2.545589 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.087949 4.967682 6.108749 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 6.367042 6.734949 7.150461 5.075264 4.967682 16 H 7.052906 7.150461 7.985489 5.912914 6.108749 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203143 4.619117 2.691159 2.432625 16 H 4.569910 4.558767 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 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 -3.077006 -0.156562 -0.098496 2 1 0 -3.131918 -1.219233 -0.210815 3 1 0 -3.965228 0.435667 -0.170793 4 6 0 -1.882488 0.439272 0.135328 5 1 0 -1.827576 1.501943 0.247649 6 6 0 -0.604112 -0.413094 0.239379 7 1 0 -0.453883 -0.707971 1.256914 8 1 0 -0.705598 -1.284486 -0.373219 9 6 0 0.604112 0.413094 -0.239379 10 1 0 0.705598 1.284486 0.373219 11 1 0 0.453883 0.707971 -1.256914 12 6 0 1.882488 -0.439272 -0.135328 13 1 0 1.827576 -1.501943 -0.247649 14 6 0 3.077006 0.156562 0.098496 15 1 0 3.131918 1.219233 0.210815 16 1 0 3.965228 -0.435667 0.170793 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753040 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 210.9458807366 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -234.599183430 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.24578 Alpha virt. eigenvalues -- 0.01286 0.02505 0.11953 0.12011 0.12620 Alpha virt. eigenvalues -- 0.14372 0.15370 0.16414 0.18386 0.20397 Alpha virt. eigenvalues -- 0.20660 0.21263 0.25689 0.27770 0.30865 Alpha virt. eigenvalues -- 0.34835 0.35135 0.48764 0.52470 0.55099 Alpha virt. eigenvalues -- 0.55216 0.56668 0.58288 0.60429 0.61278 Alpha virt. eigenvalues -- 0.66263 0.67264 0.67593 0.67940 0.68919 Alpha virt. eigenvalues -- 0.75272 0.76727 0.80544 0.86024 0.86687 Alpha virt. eigenvalues -- 0.88861 0.89189 0.91815 0.92081 0.95239 Alpha virt. eigenvalues -- 0.95299 0.96747 0.97732 0.99876 1.11643 Alpha virt. eigenvalues -- 1.13356 1.15420 1.25437 1.26380 1.28132 Alpha virt. eigenvalues -- 1.38461 1.46087 1.48577 1.62678 1.66814 Alpha virt. eigenvalues -- 1.67992 1.70227 1.78092 1.85879 1.91936 Alpha virt. eigenvalues -- 1.92074 1.98353 1.99817 2.00054 2.05765 Alpha virt. eigenvalues -- 2.12045 2.14738 2.19318 2.22679 2.24856 Alpha virt. eigenvalues -- 2.30255 2.35778 2.43576 2.44578 2.53152 Alpha virt. eigenvalues -- 2.56854 2.60529 2.75290 2.77513 2.83231 Alpha virt. eigenvalues -- 2.90679 4.10790 4.11429 4.20350 4.26123 Alpha virt. eigenvalues -- 4.36672 4.53349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025691 0.371989 0.366151 0.665819 -0.047891 -0.033285 2 H 0.371989 0.571156 -0.042053 -0.035935 0.006091 -0.013363 3 H 0.366151 -0.042053 0.567924 -0.026202 -0.007369 0.004976 4 C 0.665819 -0.035935 -0.026202 4.818154 0.371782 0.377943 5 H -0.047891 0.006091 -0.007369 0.371782 0.596769 -0.055471 6 C -0.033285 -0.013363 0.004976 0.377943 -0.055471 5.031657 7 H -0.003729 0.000691 -0.000198 -0.033955 0.001676 0.372407 8 H -0.007287 0.005352 0.000090 -0.034870 0.004393 0.377801 9 C 0.001558 0.000263 -0.000160 -0.038626 -0.002555 0.362258 10 H 0.000159 0.000008 0.000007 -0.003073 0.003715 -0.037965 11 H 0.000419 0.000017 -0.000020 -0.000013 0.000289 -0.041510 12 C -0.000124 -0.000002 0.000002 0.003841 0.000162 -0.038626 13 H -0.000007 0.000001 0.000000 0.000162 0.000012 -0.002555 14 C 0.000002 0.000000 0.000000 -0.000124 -0.000007 0.001558 15 H 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000263 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000160 7 8 9 10 11 12 1 C -0.003729 -0.007287 0.001558 0.000159 0.000419 -0.000124 2 H 0.000691 0.005352 0.000263 0.000008 0.000017 -0.000002 3 H -0.000198 0.000090 -0.000160 0.000007 -0.000020 0.000002 4 C -0.033955 -0.034870 -0.038626 -0.003073 -0.000013 0.003841 5 H 0.001676 0.004393 -0.002555 0.003715 0.000289 0.000162 6 C 0.372407 0.377801 0.362258 -0.037965 -0.041510 -0.038626 7 H 0.577866 -0.035329 -0.041510 -0.005417 0.006194 -0.000013 8 H -0.035329 0.578373 -0.037965 0.005401 -0.005417 -0.003073 9 C -0.041510 -0.037965 5.031657 0.377801 0.372407 0.377943 10 H -0.005417 0.005401 0.377801 0.578373 -0.035329 -0.034870 11 H 0.006194 -0.005417 0.372407 -0.035329 0.577866 -0.033955 12 C -0.000013 -0.003073 0.377943 -0.034870 -0.033955 4.818154 13 H 0.000289 0.003715 -0.055471 0.004393 0.001676 0.371782 14 C 0.000419 0.000159 -0.033285 -0.007287 -0.003729 0.665819 15 H 0.000017 0.000008 -0.013363 0.005352 0.000691 -0.035935 16 H -0.000020 0.000007 0.004976 0.000090 -0.000198 -0.026202 13 14 15 16 1 C -0.000007 0.000002 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000162 -0.000124 -0.000002 0.000002 5 H 0.000012 -0.000007 0.000001 0.000000 6 C -0.002555 0.001558 0.000263 -0.000160 7 H 0.000289 0.000419 0.000017 -0.000020 8 H 0.003715 0.000159 0.000008 0.000007 9 C -0.055471 -0.033285 -0.013363 0.004976 10 H 0.004393 -0.007287 0.005352 0.000090 11 H 0.001676 -0.003729 0.000691 -0.000198 12 C 0.371782 0.665819 -0.035935 -0.026202 13 H 0.596769 -0.047891 0.006091 -0.007369 14 C -0.047891 5.025691 0.371989 0.366151 15 H 0.006091 0.371989 0.571156 -0.042053 16 H -0.007369 0.366151 -0.042053 0.567924 Mulliken charges: 1 1 C -0.339466 2 H 0.135786 3 H 0.136852 4 C -0.064901 5 H 0.128403 6 C -0.305926 7 H 0.160612 8 H 0.148640 9 C -0.305926 10 H 0.148640 11 H 0.160612 12 C -0.064901 13 H 0.128403 14 C -0.339466 15 H 0.135786 16 H 0.136852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066827 4 C 0.063501 6 C 0.003326 9 C 0.003326 12 C 0.063501 14 C -0.066827 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= -38.9773 YY= -35.4603 ZZ= -40.3870 XY= -0.2367 XZ= 0.5397 YZ= 0.6577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7024 YY= 2.8146 ZZ= -2.1121 XY= -0.2367 XZ= 0.5397 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= -1086.5875 YYYY= -109.2442 ZZZZ= -62.1268 XXXY= -11.8824 XXXZ= 13.8306 YYYX= 0.1161 YYYZ= 2.7416 ZZZX= -0.8052 ZZZY= -0.7731 XXYY= -192.6751 XXZZ= -221.7287 YYZZ= -29.9495 XXYZ= 2.7468 YYXZ= 0.6443 ZZXY= 1.0047 N-N= 2.109458807366D+02 E-N=-9.640082709309D+02 KE= 2.323538179871D+02 Symmetry AG KE= 1.177966265146D+02 Symmetry AU KE= 1.145571914724D+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 0.031441948 0.025186747 0.006169309 2 1 -0.004688641 -0.011556965 -0.002264331 3 1 -0.012746169 0.002567621 -0.001240593 4 6 -0.017469047 -0.046784635 -0.005306004 5 1 0.003722632 0.012805696 0.002818638 6 6 -0.012046880 0.047075401 -0.011584760 7 1 0.003994310 -0.007114234 0.017675415 8 1 -0.002992381 -0.015841007 -0.007136244 9 6 0.012046880 -0.047075401 0.011584760 10 1 0.002992381 0.015841007 0.007136244 11 1 -0.003994310 0.007114234 -0.017675415 12 6 0.017469047 0.046784635 0.005306004 13 1 -0.003722632 -0.012805696 -0.002818638 14 6 -0.031441948 -0.025186747 -0.006169309 15 1 0.004688641 0.011556965 0.002264331 16 1 0.012746169 -0.002567621 0.001240593 ------------------------------------------------------------------- Cartesian Forces: Max 0.047075401 RMS 0.018126228 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 0.019927369 RMS 0.008185127 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=-1.46726014D-02 EMin= 2.36824134D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04363807 RMS(Int)= 0.00118748 Iteration 2 RMS(Cart)= 0.00143354 RMS(Int)= 0.00015224 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00015224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015224 ClnCor: largest displacement from symmetrization is 8.19D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01196 0.00000 0.03090 0.03090 2.05290 R2 2.02201 0.01209 0.00000 0.03123 0.03123 2.05324 R3 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R4 2.02201 0.01320 0.00000 0.03412 0.03412 2.05613 R5 2.91018 -0.01007 0.00000 -0.03358 -0.03358 2.87660 R6 2.02201 0.01933 0.00000 0.04995 0.04995 2.07196 R7 2.02201 0.01727 0.00000 0.04463 0.04463 2.06664 R8 2.91018 0.00479 0.00000 0.01597 0.01597 2.92615 R9 2.02201 0.01727 0.00000 0.04463 0.04463 2.06664 R10 2.02201 0.01933 0.00000 0.04995 0.04995 2.07196 R11 2.91018 -0.01007 0.00000 -0.03358 -0.03358 2.87660 R12 2.02201 0.01320 0.00000 0.03412 0.03412 2.05613 R13 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R14 2.02201 0.01196 0.00000 0.03090 0.03090 2.05290 R15 2.02201 0.01209 0.00000 0.03123 0.03123 2.05324 A1 2.09440 -0.00615 0.00000 -0.03522 -0.03522 2.05918 A2 2.09440 0.00232 0.00000 0.01326 0.01326 2.10765 A3 2.09440 0.00384 0.00000 0.02196 0.02196 2.11635 A4 2.09440 -0.00434 0.00000 -0.01371 -0.01371 2.08069 A5 2.09440 0.01520 0.00000 0.06478 0.06478 2.15917 A6 2.09440 -0.01086 0.00000 -0.05107 -0.05107 2.04332 A7 1.91063 -0.00225 0.00000 -0.00115 -0.00139 1.90924 A8 1.91063 -0.00429 0.00000 -0.01735 -0.01779 1.89284 A9 1.91063 0.01154 0.00000 0.05735 0.05703 1.96766 A10 1.91063 0.00001 0.00000 -0.02684 -0.02707 1.88356 A11 1.91063 -0.00354 0.00000 -0.01284 -0.01321 1.89743 A12 1.91063 -0.00147 0.00000 0.00083 0.00072 1.91135 A13 1.91063 -0.00147 0.00000 0.00083 0.00072 1.91135 A14 1.91063 -0.00354 0.00000 -0.01284 -0.01321 1.89743 A15 1.91063 0.01154 0.00000 0.05735 0.05703 1.96766 A16 1.91063 0.00001 0.00000 -0.02684 -0.02707 1.88356 A17 1.91063 -0.00429 0.00000 -0.01735 -0.01779 1.89284 A18 1.91063 -0.00225 0.00000 -0.00115 -0.00139 1.90924 A19 2.09440 -0.01086 0.00000 -0.05107 -0.05107 2.04332 A20 2.09440 0.01520 0.00000 0.06478 0.06478 2.15917 A21 2.09440 -0.00434 0.00000 -0.01371 -0.01371 2.08069 A22 2.09440 0.00232 0.00000 0.01326 0.01326 2.10765 A23 2.09440 0.00384 0.00000 0.02196 0.02196 2.11635 A24 2.09440 -0.00615 0.00000 -0.03522 -0.03522 2.05918 D1 -3.14159 -0.00036 0.00000 -0.00823 -0.00822 3.13338 D2 0.00000 -0.00041 0.00000 -0.01016 -0.01018 -0.01017 D3 0.00000 -0.00030 0.00000 -0.00690 -0.00689 -0.00689 D4 -3.14159 -0.00035 0.00000 -0.00883 -0.00885 3.13275 D5 -1.57080 0.00103 0.00000 -0.02364 -0.02358 -1.59438 D6 0.52360 -0.00296 0.00000 -0.06784 -0.06770 0.45590 D7 2.61799 -0.00032 0.00000 -0.04233 -0.04255 2.57544 D8 1.57080 0.00098 0.00000 -0.02558 -0.02550 1.54529 D9 -2.61799 -0.00301 0.00000 -0.06977 -0.06962 -2.68762 D10 -0.52360 -0.00037 0.00000 -0.04427 -0.04447 -0.56807 D11 1.04720 -0.00091 0.00000 -0.01438 -0.01461 1.03258 D12 -1.04720 0.00215 0.00000 0.02585 0.02569 -1.02151 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00306 0.00000 -0.04022 -0.04030 -1.08750 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00215 0.00000 -0.02585 -0.02569 1.02151 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00306 0.00000 0.04022 0.04030 1.08750 D19 -1.04720 0.00091 0.00000 0.01438 0.01461 -1.03258 D20 0.52360 0.00037 0.00000 0.04427 0.04447 0.56807 D21 -2.61799 0.00032 0.00000 0.04233 0.04255 -2.57544 D22 2.61799 0.00301 0.00000 0.06977 0.06962 2.68762 D23 -0.52360 0.00296 0.00000 0.06784 0.06770 -0.45590 D24 -1.57080 -0.00098 0.00000 0.02558 0.02550 -1.54529 D25 1.57080 -0.00103 0.00000 0.02364 0.02358 1.59438 D26 0.00000 0.00041 0.00000 0.01016 0.01018 0.01017 D27 3.14159 0.00035 0.00000 0.00883 0.00885 -3.13275 D28 3.14159 0.00036 0.00000 0.00823 0.00822 -3.13338 D29 0.00000 0.00030 0.00000 0.00690 0.00689 0.00689 Item Value Threshold Converged? Maximum Force 0.019927 0.000450 NO RMS Force 0.008185 0.000300 NO Maximum Displacement 0.123711 0.001800 NO RMS Displacement 0.043044 0.001200 NO Predicted change in Energy=-7.936289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101567 -0.152900 -0.105679 2 1 0 -3.197383 -1.224772 -0.254223 3 1 0 -4.001721 0.452600 -0.165945 4 6 0 -1.910097 0.398885 0.141845 5 1 0 -1.841907 1.476110 0.278973 6 6 0 -0.616603 -0.396442 0.249122 7 1 0 -0.451425 -0.683585 1.294316 8 1 0 -0.723753 -1.312470 -0.338593 9 6 0 0.616603 0.396442 -0.249122 10 1 0 0.723753 1.312470 0.338593 11 1 0 0.451425 0.683585 -1.294316 12 6 0 1.910097 -0.398885 -0.141845 13 1 0 1.841907 -1.476110 -0.278973 14 6 0 3.101567 0.152900 0.105679 15 1 0 3.197383 1.224772 0.254223 16 1 0 4.001721 -0.452600 0.165945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086350 0.000000 3 H 1.086527 1.862345 0.000000 4 C 1.336164 2.109559 2.114831 0.000000 5 H 2.094845 3.068613 2.431116 1.088057 0.000000 6 C 2.521952 2.756795 3.514567 1.522229 2.238016 7 H 3.043824 3.198616 4.003484 2.151198 2.762001 8 H 2.655720 2.476622 3.726977 2.137047 3.067220 9 C 3.761268 4.144255 4.619414 2.556770 2.736574 10 H 4.120407 4.707902 4.829497 2.794729 2.571564 11 H 3.838791 4.247049 4.599683 2.778561 2.891834 12 C 5.017827 5.175043 5.972872 3.912901 4.215475 13 H 5.120434 5.045615 6.154729 4.215475 4.753672 14 C 6.214262 6.457885 7.114794 5.017827 5.120434 15 H 6.457885 6.866719 7.252578 5.175043 5.045615 16 H 7.114794 7.252578 8.061304 5.972872 6.154729 6 7 8 9 10 6 C 0.000000 7 H 1.096433 0.000000 8 H 1.093617 1.770890 0.000000 9 C 1.548453 2.165489 2.173692 0.000000 10 H 2.173692 2.505731 3.073136 1.093617 0.000000 11 H 2.165489 3.063546 2.505731 1.096433 1.770890 12 C 2.556770 2.778561 2.794729 1.522229 2.137047 13 H 2.736574 2.891834 2.571564 2.238016 3.067220 14 C 3.761268 3.838791 4.120407 2.521952 2.655720 15 H 4.144255 4.247049 4.707902 2.756795 2.476622 16 H 4.619414 4.599683 4.829497 3.514567 3.726977 11 12 13 14 15 11 H 0.000000 12 C 2.151198 0.000000 13 H 2.762001 1.088057 0.000000 14 C 3.043824 1.336164 2.094845 0.000000 15 H 3.198616 2.109559 3.068613 1.086350 0.000000 16 H 4.003484 2.114831 2.431116 1.086527 1.862345 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 -3.101567 -0.152900 -0.105679 2 1 0 -3.197383 -1.224772 -0.254223 3 1 0 -4.001721 0.452600 -0.165945 4 6 0 -1.910097 0.398885 0.141845 5 1 0 -1.841907 1.476110 0.278973 6 6 0 -0.616603 -0.396442 0.249122 7 1 0 -0.451425 -0.683585 1.294316 8 1 0 -0.723753 -1.312470 -0.338593 9 6 0 0.616603 0.396442 -0.249122 10 1 0 0.723753 1.312470 0.338593 11 1 0 0.451425 0.683585 -1.294316 12 6 0 1.910097 -0.398885 -0.141845 13 1 0 1.841907 -1.476110 -0.278973 14 6 0 3.101567 0.152900 0.105679 15 1 0 3.197383 1.224772 0.254223 16 1 0 4.001721 -0.452600 0.165945 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0122072 1.2796385 1.2351899 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 210.0081069817 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000419 0.000181 -0.001212 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.607915243 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.004950230 0.004972280 0.000227379 2 1 -0.002425756 -0.000887635 -0.000724278 3 1 -0.001084613 -0.001654370 0.000018263 4 6 0.001399371 -0.008698450 -0.001079689 5 1 0.000906166 0.001700555 0.001672638 6 6 -0.002599229 0.012675545 -0.003500446 7 1 0.000941757 -0.001589407 0.001589694 8 1 0.000758915 -0.003573344 0.001278297 9 6 0.002599229 -0.012675545 0.003500446 10 1 -0.000758915 0.003573344 -0.001278297 11 1 -0.000941757 0.001589407 -0.001589694 12 6 -0.001399371 0.008698450 0.001079689 13 1 -0.000906166 -0.001700555 -0.001672638 14 6 -0.004950230 -0.004972280 -0.000227379 15 1 0.002425756 0.000887635 0.000724278 16 1 0.001084613 0.001654370 -0.000018263 ------------------------------------------------------------------- Cartesian Forces: Max 0.012675545 RMS 0.003798496 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 0.005577394 RMS 0.001787810 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= -8.73D-03 DEPred=-7.94D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5612D-01 Trust test= 1.10D+00 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01238 0.01238 Eigenvalues --- 0.02676 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03960 0.05165 0.05307 0.09215 0.09247 Eigenvalues --- 0.12768 0.12823 0.15004 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.20468 0.21994 Eigenvalues --- 0.22000 0.22740 0.27425 0.28519 0.28872 Eigenvalues --- 0.36872 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38598 Eigenvalues --- 0.53872 0.53930 RFO step: Lambda=-2.77160814D-03 EMin= 2.33667534D-03 Quartic linear search produced a step of 0.26009. Iteration 1 RMS(Cart)= 0.10096521 RMS(Int)= 0.00424377 Iteration 2 RMS(Cart)= 0.00527441 RMS(Int)= 0.00007101 Iteration 3 RMS(Cart)= 0.00001516 RMS(Int)= 0.00006985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006985 ClnCor: largest displacement from symmetrization is 3.42D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05290 0.00119 0.00804 -0.00184 0.00619 2.05910 R2 2.05324 -0.00002 0.00812 -0.00590 0.00222 2.05546 R3 2.52498 -0.00220 -0.00936 0.00165 -0.00770 2.51728 R4 2.05613 0.00195 0.00888 0.00007 0.00894 2.06507 R5 2.87660 -0.00558 -0.00873 -0.01764 -0.02637 2.85022 R6 2.07196 0.00207 0.01299 -0.00248 0.01051 2.08247 R7 2.06664 0.00223 0.01161 -0.00097 0.01064 2.07728 R8 2.92615 -0.00394 0.00415 -0.01991 -0.01576 2.91040 R9 2.06664 0.00223 0.01161 -0.00097 0.01064 2.07728 R10 2.07196 0.00207 0.01299 -0.00248 0.01051 2.08247 R11 2.87660 -0.00558 -0.00873 -0.01764 -0.02637 2.85022 R12 2.05613 0.00195 0.00888 0.00007 0.00894 2.06507 R13 2.52498 -0.00220 -0.00936 0.00165 -0.00770 2.51728 R14 2.05290 0.00119 0.00804 -0.00184 0.00619 2.05910 R15 2.05324 -0.00002 0.00812 -0.00590 0.00222 2.05546 A1 2.05918 -0.00297 -0.00916 -0.01578 -0.02495 2.03423 A2 2.10765 0.00195 0.00345 0.01224 0.01568 2.12334 A3 2.11635 0.00102 0.00571 0.00355 0.00926 2.12561 A4 2.08069 -0.00094 -0.00357 -0.00058 -0.00418 2.07650 A5 2.15917 0.00393 0.01685 0.00956 0.02637 2.18554 A6 2.04332 -0.00299 -0.01328 -0.00900 -0.02232 2.02100 A7 1.90924 0.00026 -0.00036 0.00356 0.00316 1.91241 A8 1.89284 0.00111 -0.00463 0.02093 0.01611 1.90895 A9 1.96766 -0.00022 0.01483 -0.00658 0.00809 1.97575 A10 1.88356 -0.00125 -0.00704 -0.02007 -0.02719 1.85637 A11 1.89743 0.00019 -0.00344 0.00082 -0.00275 1.89468 A12 1.91135 -0.00015 0.00019 0.00052 0.00050 1.91185 A13 1.91135 -0.00015 0.00019 0.00052 0.00050 1.91185 A14 1.89743 0.00019 -0.00344 0.00082 -0.00275 1.89468 A15 1.96766 -0.00022 0.01483 -0.00658 0.00809 1.97575 A16 1.88356 -0.00125 -0.00704 -0.02007 -0.02719 1.85637 A17 1.89284 0.00111 -0.00463 0.02093 0.01611 1.90895 A18 1.90924 0.00026 -0.00036 0.00356 0.00316 1.91241 A19 2.04332 -0.00299 -0.01328 -0.00900 -0.02232 2.02100 A20 2.15917 0.00393 0.01685 0.00956 0.02637 2.18554 A21 2.08069 -0.00094 -0.00357 -0.00058 -0.00418 2.07650 A22 2.10765 0.00195 0.00345 0.01224 0.01568 2.12334 A23 2.11635 0.00102 0.00571 0.00355 0.00926 2.12561 A24 2.05918 -0.00297 -0.00916 -0.01578 -0.02495 2.03423 D1 3.13338 -0.00011 -0.00214 0.00111 -0.00099 3.13239 D2 -0.01017 -0.00032 -0.00265 -0.01489 -0.01758 -0.02776 D3 -0.00689 -0.00023 -0.00179 -0.00417 -0.00591 -0.01280 D4 3.13275 -0.00044 -0.00230 -0.02017 -0.02251 3.11024 D5 -1.59438 -0.00038 -0.00613 -0.16507 -0.17119 -1.76557 D6 0.45590 -0.00111 -0.01761 -0.17520 -0.19288 0.26301 D7 2.57544 -0.00066 -0.01107 -0.16425 -0.17535 2.40009 D8 1.54529 -0.00058 -0.00663 -0.18075 -0.18730 1.35799 D9 -2.68762 -0.00130 -0.01811 -0.19088 -0.20899 -2.89661 D10 -0.56807 -0.00086 -0.01157 -0.17993 -0.19147 -0.75953 D11 1.03258 -0.00116 -0.00380 -0.02260 -0.02646 1.00613 D12 -1.02151 0.00032 0.00668 0.00078 0.00740 -1.01412 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.08750 -0.00148 -0.01048 -0.02339 -0.03385 -1.12135 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02151 -0.00032 -0.00668 -0.00078 -0.00740 1.01412 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.08750 0.00148 0.01048 0.02339 0.03385 1.12135 D19 -1.03258 0.00116 0.00380 0.02260 0.02646 -1.00613 D20 0.56807 0.00086 0.01157 0.17993 0.19147 0.75953 D21 -2.57544 0.00066 0.01107 0.16425 0.17535 -2.40009 D22 2.68762 0.00130 0.01811 0.19088 0.20899 2.89661 D23 -0.45590 0.00111 0.01761 0.17520 0.19288 -0.26301 D24 -1.54529 0.00058 0.00663 0.18075 0.18730 -1.35799 D25 1.59438 0.00038 0.00613 0.16507 0.17119 1.76557 D26 0.01017 0.00032 0.00265 0.01489 0.01758 0.02776 D27 -3.13275 0.00044 0.00230 0.02017 0.02251 -3.11024 D28 -3.13338 0.00011 0.00214 -0.00111 0.00099 -3.13239 D29 0.00689 0.00023 0.00179 0.00417 0.00591 0.01280 Item Value Threshold Converged? Maximum Force 0.005577 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.290176 0.001800 NO RMS Displacement 0.101686 0.001200 NO Predicted change in Energy=-2.110374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071861 -0.142177 -0.143816 2 1 0 -3.173377 -1.197906 -0.393656 3 1 0 -3.979903 0.455527 -0.179935 4 6 0 -1.896427 0.386866 0.192230 5 1 0 -1.843220 1.453003 0.426132 6 6 0 -0.599663 -0.375186 0.304349 7 1 0 -0.382926 -0.580992 1.365040 8 1 0 -0.708105 -1.353494 -0.185039 9 6 0 0.599663 0.375186 -0.304349 10 1 0 0.708105 1.353494 0.185039 11 1 0 0.382926 0.580992 -1.365040 12 6 0 1.896427 -0.386866 -0.192230 13 1 0 1.843220 -1.453003 -0.426132 14 6 0 3.071861 0.142177 0.143816 15 1 0 3.173377 1.197906 0.393656 16 1 0 3.979903 -0.455527 0.179935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089628 0.000000 3 H 1.087702 1.852026 0.000000 4 C 1.332088 2.117868 2.117569 0.000000 5 H 2.092606 3.077123 2.434686 1.092790 0.000000 6 C 2.523273 2.790714 3.514348 1.508274 2.214393 7 H 3.114414 3.355624 4.049637 2.145440 2.674161 8 H 2.656375 2.478971 3.738616 2.140863 3.088436 9 C 3.711270 4.088818 4.581961 2.545033 2.768207 10 H 4.078397 4.680858 4.787168 2.778130 2.564622 11 H 3.734959 4.093331 4.522665 2.767350 2.987378 12 C 4.974545 5.138217 5.936416 3.890014 4.213365 13 H 5.094701 5.023184 6.132851 4.213365 4.770855 14 C 6.157021 6.409969 7.066143 4.974545 5.094701 15 H 6.409969 6.829427 7.214538 5.138217 5.023184 16 H 7.066143 7.214538 8.019854 5.936416 6.132851 6 7 8 9 10 6 C 0.000000 7 H 1.101996 0.000000 8 H 1.099248 1.762171 0.000000 9 C 1.540116 2.160236 2.170905 0.000000 10 H 2.170905 2.514953 3.077400 1.099248 0.000000 11 H 2.160236 3.064323 2.514953 1.101996 1.762171 12 C 2.545033 2.767350 2.778130 1.508274 2.140863 13 H 2.768207 2.987378 2.564622 2.214393 3.088436 14 C 3.711270 3.734959 4.078397 2.523273 2.656375 15 H 4.088818 4.093331 4.680858 2.790714 2.478971 16 H 4.581961 4.522665 4.787168 3.514348 3.738616 11 12 13 14 15 11 H 0.000000 12 C 2.145440 0.000000 13 H 2.674161 1.092790 0.000000 14 C 3.114414 1.332088 2.092606 0.000000 15 H 3.355624 2.117868 3.077123 1.089628 0.000000 16 H 4.049637 2.117569 2.434686 1.087702 1.852026 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 -3.071861 -0.142177 -0.143816 2 1 0 -3.173377 -1.197906 -0.393656 3 1 0 -3.979903 0.455527 -0.179935 4 6 0 -1.896427 0.386866 0.192230 5 1 0 -1.843220 1.453003 0.426132 6 6 0 -0.599663 -0.375186 0.304349 7 1 0 -0.382926 -0.580992 1.365040 8 1 0 -0.708105 -1.353494 -0.185039 9 6 0 0.599663 0.375186 -0.304349 10 1 0 0.708105 1.353494 0.185039 11 1 0 0.382926 0.580992 -1.365040 12 6 0 1.896427 -0.386866 -0.192230 13 1 0 1.843220 -1.453003 -0.426132 14 6 0 3.071861 0.142177 0.143816 15 1 0 3.173377 1.197906 0.393656 16 1 0 3.979903 -0.455527 0.179935 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3337429 1.2960005 1.2596273 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 210.6892136901 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000392 -0.000332 0.000370 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.610336373 A.U. after 12 cycles NFock= 12 Conv=0.87D-09 -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 -0.001437453 -0.000584025 -0.001408954 2 1 -0.000165923 0.000736748 0.000286872 3 1 0.000504492 -0.000402187 -0.000336612 4 6 0.002119609 0.000499150 0.001405392 5 1 -0.000183306 -0.000748672 0.000806529 6 6 -0.001176126 -0.000888239 -0.000163259 7 1 -0.000012880 0.000700986 -0.000633639 8 1 -0.000045181 0.000086754 0.001134971 9 6 0.001176126 0.000888239 0.000163259 10 1 0.000045181 -0.000086754 -0.001134971 11 1 0.000012880 -0.000700986 0.000633639 12 6 -0.002119609 -0.000499150 -0.001405392 13 1 0.000183306 0.000748672 -0.000806529 14 6 0.001437453 0.000584025 0.001408954 15 1 0.000165923 -0.000736748 -0.000286872 16 1 -0.000504492 0.000402187 0.000336612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119609 RMS 0.000864243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436987 RMS 0.000526563 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= -2.42D-03 DEPred=-2.11D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 8.4853D-01 1.9896D+00 Trust test= 1.15D+00 RLast= 6.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00237 0.00237 0.01249 0.01280 Eigenvalues --- 0.02681 0.02681 0.02681 0.02747 0.03813 Eigenvalues --- 0.03847 0.05266 0.05278 0.09319 0.09389 Eigenvalues --- 0.12853 0.12904 0.15257 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.20598 0.21942 Eigenvalues --- 0.22000 0.22709 0.27280 0.28519 0.29793 Eigenvalues --- 0.37114 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.39124 Eigenvalues --- 0.53930 0.54798 RFO step: Lambda=-1.00562905D-03 EMin= 1.57161485D-03 Quartic linear search produced a step of 0.57964. Iteration 1 RMS(Cart)= 0.10798347 RMS(Int)= 0.01561494 Iteration 2 RMS(Cart)= 0.02074984 RMS(Int)= 0.00016497 Iteration 3 RMS(Cart)= 0.00021614 RMS(Int)= 0.00004247 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004247 ClnCor: largest displacement from symmetrization is 6.61D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00076 0.00359 -0.00413 -0.00054 2.05856 R2 2.05546 -0.00063 0.00129 -0.00213 -0.00085 2.05461 R3 2.51728 0.00144 -0.00446 0.00541 0.00094 2.51823 R4 2.06507 -0.00057 0.00518 -0.00428 0.00090 2.06598 R5 2.85022 -0.00103 -0.01529 0.00347 -0.01182 2.83840 R6 2.08247 -0.00074 0.00609 -0.00498 0.00112 2.08359 R7 2.07728 -0.00058 0.00617 -0.00458 0.00159 2.07887 R8 2.91040 0.00103 -0.00913 0.01162 0.00249 2.91288 R9 2.07728 -0.00058 0.00617 -0.00458 0.00159 2.07887 R10 2.08247 -0.00074 0.00609 -0.00498 0.00112 2.08359 R11 2.85022 -0.00103 -0.01529 0.00347 -0.01182 2.83840 R12 2.06507 -0.00057 0.00518 -0.00428 0.00090 2.06598 R13 2.51728 0.00144 -0.00446 0.00541 0.00094 2.51823 R14 2.05910 -0.00076 0.00359 -0.00413 -0.00054 2.05856 R15 2.05546 -0.00063 0.00129 -0.00213 -0.00085 2.05461 A1 2.03423 -0.00025 -0.01446 0.00578 -0.00869 2.02554 A2 2.12334 0.00019 0.00909 -0.00372 0.00536 2.12870 A3 2.12561 0.00007 0.00537 -0.00204 0.00332 2.12894 A4 2.07650 -0.00012 -0.00243 0.00056 -0.00195 2.07456 A5 2.18554 0.00031 0.01528 -0.00532 0.00988 2.19542 A6 2.02100 -0.00019 -0.01294 0.00522 -0.00780 2.01320 A7 1.91241 -0.00008 0.00183 -0.00523 -0.00337 1.90903 A8 1.90895 0.00029 0.00934 -0.00198 0.00729 1.91624 A9 1.97575 -0.00046 0.00469 -0.00360 0.00101 1.97676 A10 1.85637 -0.00018 -0.01576 0.00704 -0.00871 1.84766 A11 1.89468 0.00022 -0.00159 0.00054 -0.00107 1.89361 A12 1.91185 0.00022 0.00029 0.00392 0.00407 1.91592 A13 1.91185 0.00022 0.00029 0.00392 0.00407 1.91592 A14 1.89468 0.00022 -0.00159 0.00054 -0.00107 1.89361 A15 1.97575 -0.00046 0.00469 -0.00360 0.00101 1.97676 A16 1.85637 -0.00018 -0.01576 0.00704 -0.00871 1.84766 A17 1.90895 0.00029 0.00934 -0.00198 0.00729 1.91624 A18 1.91241 -0.00008 0.00183 -0.00523 -0.00337 1.90903 A19 2.02100 -0.00019 -0.01294 0.00522 -0.00780 2.01320 A20 2.18554 0.00031 0.01528 -0.00532 0.00988 2.19542 A21 2.07650 -0.00012 -0.00243 0.00056 -0.00195 2.07456 A22 2.12334 0.00019 0.00909 -0.00372 0.00536 2.12870 A23 2.12561 0.00007 0.00537 -0.00204 0.00332 2.12894 A24 2.03423 -0.00025 -0.01446 0.00578 -0.00869 2.02554 D1 3.13239 0.00002 -0.00057 -0.00571 -0.00628 3.12611 D2 -0.02776 0.00024 -0.01019 0.02585 0.01565 -0.01211 D3 -0.01280 0.00017 -0.00343 0.00445 0.00103 -0.01177 D4 3.11024 0.00040 -0.01305 0.03601 0.02296 3.13320 D5 -1.76557 -0.00074 -0.09923 -0.14421 -0.24343 -2.00900 D6 0.26301 -0.00084 -0.11180 -0.13983 -0.25170 0.01132 D7 2.40009 -0.00066 -0.10164 -0.13872 -0.24033 2.15976 D8 1.35799 -0.00052 -0.10857 -0.11359 -0.22213 1.13586 D9 -2.89661 -0.00062 -0.12114 -0.10920 -0.23040 -3.12701 D10 -0.75953 -0.00044 -0.11098 -0.10809 -0.21903 -0.97856 D11 1.00613 -0.00022 -0.01534 0.00218 -0.01316 0.99297 D12 -1.01412 -0.00025 0.00429 -0.00866 -0.00439 -1.01850 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12135 0.00003 -0.01962 0.01083 -0.00877 -1.13012 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01412 0.00025 -0.00429 0.00866 0.00439 1.01850 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12135 -0.00003 0.01962 -0.01083 0.00877 1.13012 D19 -1.00613 0.00022 0.01534 -0.00218 0.01316 -0.99297 D20 0.75953 0.00044 0.11098 0.10809 0.21903 0.97856 D21 -2.40009 0.00066 0.10164 0.13872 0.24033 -2.15976 D22 2.89661 0.00062 0.12114 0.10920 0.23040 3.12701 D23 -0.26301 0.00084 0.11180 0.13983 0.25170 -0.01132 D24 -1.35799 0.00052 0.10857 0.11359 0.22213 -1.13586 D25 1.76557 0.00074 0.09923 0.14421 0.24343 2.00900 D26 0.02776 -0.00024 0.01019 -0.02585 -0.01565 0.01211 D27 -3.11024 -0.00040 0.01305 -0.03601 -0.02296 -3.13320 D28 -3.13239 -0.00002 0.00057 0.00571 0.00628 -3.12611 D29 0.01280 -0.00017 0.00343 -0.00445 -0.00103 0.01177 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.353120 0.001800 NO RMS Displacement 0.127401 0.001200 NO Predicted change in Energy=-1.339743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025877 -0.126264 -0.184476 2 1 0 -3.097702 -1.150939 -0.547170 3 1 0 -3.941303 0.459110 -0.222637 4 6 0 -1.882452 0.380970 0.274963 5 1 0 -1.864374 1.420508 0.612995 6 6 0 -0.574542 -0.350704 0.375382 7 1 0 -0.290715 -0.448813 1.436284 8 1 0 -0.692471 -1.377812 -0.000564 9 6 0 0.574542 0.350704 -0.375382 10 1 0 0.692471 1.377812 0.000564 11 1 0 0.290715 0.448813 -1.436284 12 6 0 1.882452 -0.380970 -0.274963 13 1 0 1.864374 -1.420508 -0.612995 14 6 0 3.025877 0.126264 0.184476 15 1 0 3.097702 1.150939 0.547170 16 1 0 3.941303 -0.459110 0.222637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089342 0.000000 3 H 1.087255 1.846413 0.000000 4 C 1.332588 2.121198 2.119570 0.000000 5 H 2.092261 3.078868 2.436432 1.093267 0.000000 6 C 2.524452 2.803180 3.514044 1.502019 2.203933 7 H 3.195624 3.508026 4.111342 2.137950 2.578481 8 H 2.654239 2.476972 3.738785 2.141328 3.095224 9 C 3.636889 3.971124 4.519728 2.541788 2.840719 10 H 4.015296 4.589119 4.729238 2.774747 2.629515 11 H 3.591312 3.851118 4.402616 2.766880 3.128602 12 C 4.915767 5.046671 5.884267 3.880397 4.251176 13 H 5.076737 4.969829 6.114837 4.251176 4.845409 14 C 6.068248 6.297998 6.986997 4.915767 5.076737 15 H 6.297998 6.699199 7.114691 5.046671 4.969829 16 H 6.986997 7.114691 7.948388 5.884267 6.114837 6 7 8 9 10 6 C 0.000000 7 H 1.102586 0.000000 8 H 1.100088 1.757549 0.000000 9 C 1.541432 2.161025 2.175679 0.000000 10 H 2.175679 2.522798 3.084077 1.100088 0.000000 11 H 2.161025 3.065198 2.522798 1.102586 1.757549 12 C 2.541788 2.766880 2.774747 1.502019 2.141328 13 H 2.840719 3.128602 2.629515 2.203933 3.095224 14 C 3.636889 3.591312 4.015296 2.524452 2.654239 15 H 3.971124 3.851118 4.589119 2.803180 2.476972 16 H 4.519728 4.402616 4.729238 3.514044 3.738785 11 12 13 14 15 11 H 0.000000 12 C 2.137950 0.000000 13 H 2.578481 1.093267 0.000000 14 C 3.195624 1.332588 2.092261 0.000000 15 H 3.508026 2.121198 3.078868 1.089342 0.000000 16 H 4.111342 2.119570 2.436432 1.087255 1.846413 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 -3.025877 -0.126264 -0.184476 2 1 0 -3.097702 -1.150939 -0.547170 3 1 0 -3.941303 0.459110 -0.222637 4 6 0 -1.882452 0.380970 0.274963 5 1 0 -1.864374 1.420508 0.612995 6 6 0 -0.574542 -0.350704 0.375382 7 1 0 -0.290715 -0.448813 1.436284 8 1 0 -0.692471 -1.377812 -0.000564 9 6 0 0.574542 0.350704 -0.375382 10 1 0 0.692471 1.377812 0.000564 11 1 0 0.290715 0.448813 -1.436284 12 6 0 1.882452 -0.380970 -0.274963 13 1 0 1.864374 -1.420508 -0.612995 14 6 0 3.025877 0.126264 0.184476 15 1 0 3.097702 1.150939 0.547170 16 1 0 3.941303 -0.459110 0.222637 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9539978 1.3199774 1.2957590 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 211.2465211258 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001539 -0.001736 0.000890 Ang= -0.28 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.611513294 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.001189530 -0.001040625 -0.001510546 2 1 0.000549518 0.000211981 0.000734416 3 1 0.000489024 0.000322327 0.000095599 4 6 0.000094726 0.002682639 0.000458399 5 1 -0.000421575 -0.000804450 0.000224894 6 6 -0.000255430 -0.004687576 0.002487092 7 1 0.000158375 0.000952354 -0.001218068 8 1 -0.000077119 0.001133373 -0.000217223 9 6 0.000255430 0.004687576 -0.002487092 10 1 0.000077119 -0.001133373 0.000217223 11 1 -0.000158375 -0.000952354 0.001218068 12 6 -0.000094726 -0.002682639 -0.000458399 13 1 0.000421575 0.000804450 -0.000224894 14 6 0.001189530 0.001040625 0.001510546 15 1 -0.000549518 -0.000211981 -0.000734416 16 1 -0.000489024 -0.000322327 -0.000095599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687576 RMS 0.001388747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559921 RMS 0.000589150 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.34D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-01 DXNew= 1.4270D+00 2.4462D+00 Trust test= 8.78D-01 RLast= 8.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01252 0.01285 Eigenvalues --- 0.02681 0.02681 0.02705 0.02719 0.03805 Eigenvalues --- 0.03816 0.05267 0.05389 0.09345 0.09485 Eigenvalues --- 0.12874 0.12960 0.15644 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.21005 0.21924 Eigenvalues --- 0.22000 0.22722 0.27435 0.28519 0.29769 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37264 0.38760 Eigenvalues --- 0.53930 0.54479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.14459916D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23163 -0.23163 Iteration 1 RMS(Cart)= 0.04588235 RMS(Int)= 0.00074529 Iteration 2 RMS(Cart)= 0.00102336 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001276 ClnCor: largest displacement from symmetrization is 2.49D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 -0.00048 -0.00013 -0.00115 -0.00128 2.05728 R2 2.05461 -0.00024 -0.00020 -0.00044 -0.00064 2.05398 R3 2.51823 0.00056 0.00022 0.00072 0.00094 2.51916 R4 2.06598 -0.00070 0.00021 -0.00207 -0.00186 2.06412 R5 2.83840 0.00108 -0.00274 0.00596 0.00322 2.84162 R6 2.08359 -0.00122 0.00026 -0.00370 -0.00344 2.08015 R7 2.07887 -0.00098 0.00037 -0.00301 -0.00264 2.07622 R8 2.91288 0.00156 0.00058 0.00576 0.00633 2.91922 R9 2.07887 -0.00098 0.00037 -0.00301 -0.00264 2.07622 R10 2.08359 -0.00122 0.00026 -0.00370 -0.00344 2.08015 R11 2.83840 0.00108 -0.00274 0.00596 0.00322 2.84162 R12 2.06598 -0.00070 0.00021 -0.00207 -0.00186 2.06412 R13 2.51823 0.00056 0.00022 0.00072 0.00094 2.51916 R14 2.05856 -0.00048 -0.00013 -0.00115 -0.00128 2.05728 R15 2.05461 -0.00024 -0.00020 -0.00044 -0.00064 2.05398 A1 2.02554 0.00081 -0.00201 0.00683 0.00478 2.03033 A2 2.12870 -0.00053 0.00124 -0.00449 -0.00328 2.12542 A3 2.12894 -0.00028 0.00077 -0.00229 -0.00155 2.12739 A4 2.07456 0.00030 -0.00045 0.00127 0.00081 2.07536 A5 2.19542 -0.00119 0.00229 -0.00734 -0.00507 2.19035 A6 2.01320 0.00089 -0.00181 0.00608 0.00426 2.01746 A7 1.90903 0.00047 -0.00078 0.00422 0.00342 1.91245 A8 1.91624 0.00016 0.00169 -0.00162 0.00004 1.91629 A9 1.97676 -0.00084 0.00023 -0.00665 -0.00643 1.97033 A10 1.84766 0.00037 -0.00202 0.01085 0.00883 1.85649 A11 1.89361 -0.00020 -0.00025 -0.00338 -0.00362 1.88999 A12 1.91592 0.00011 0.00094 -0.00220 -0.00128 1.91465 A13 1.91592 0.00011 0.00094 -0.00220 -0.00128 1.91465 A14 1.89361 -0.00020 -0.00025 -0.00338 -0.00362 1.88999 A15 1.97676 -0.00084 0.00023 -0.00665 -0.00643 1.97033 A16 1.84766 0.00037 -0.00202 0.01085 0.00883 1.85649 A17 1.91624 0.00016 0.00169 -0.00162 0.00004 1.91629 A18 1.90903 0.00047 -0.00078 0.00422 0.00342 1.91245 A19 2.01320 0.00089 -0.00181 0.00608 0.00426 2.01746 A20 2.19542 -0.00119 0.00229 -0.00734 -0.00507 2.19035 A21 2.07456 0.00030 -0.00045 0.00127 0.00081 2.07536 A22 2.12870 -0.00053 0.00124 -0.00449 -0.00328 2.12542 A23 2.12894 -0.00028 0.00077 -0.00229 -0.00155 2.12739 A24 2.02554 0.00081 -0.00201 0.00683 0.00478 2.03033 D1 3.12611 0.00042 -0.00145 0.02002 0.01856 -3.13851 D2 -0.01211 0.00043 0.00362 0.01528 0.01890 0.00679 D3 -0.01177 0.00011 0.00024 0.00410 0.00433 -0.00744 D4 3.13320 0.00011 0.00532 -0.00065 0.00467 3.13787 D5 -2.00900 -0.00059 -0.05639 -0.03670 -0.09310 -2.10210 D6 0.01132 0.00021 -0.05830 -0.02216 -0.08045 -0.06914 D7 2.15976 -0.00012 -0.05567 -0.03095 -0.08661 2.07316 D8 1.13586 -0.00059 -0.05145 -0.04130 -0.09276 1.04309 D9 -3.12701 0.00022 -0.05337 -0.02675 -0.08012 3.07606 D10 -0.97856 -0.00011 -0.05073 -0.03554 -0.08627 -1.06483 D11 0.99297 0.00030 -0.00305 0.00847 0.00542 0.99839 D12 -1.01850 -0.00009 -0.00102 -0.00140 -0.00241 -1.02091 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.13012 0.00039 -0.00203 0.00987 0.00783 -1.12230 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01850 0.00009 0.00102 0.00140 0.00241 1.02091 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.13012 -0.00039 0.00203 -0.00987 -0.00783 1.12230 D19 -0.99297 -0.00030 0.00305 -0.00847 -0.00542 -0.99839 D20 0.97856 0.00011 0.05073 0.03554 0.08627 1.06483 D21 -2.15976 0.00012 0.05567 0.03095 0.08661 -2.07316 D22 3.12701 -0.00022 0.05337 0.02675 0.08012 -3.07606 D23 -0.01132 -0.00021 0.05830 0.02216 0.08045 0.06914 D24 -1.13586 0.00059 0.05145 0.04130 0.09276 -1.04309 D25 2.00900 0.00059 0.05639 0.03670 0.09310 2.10210 D26 0.01211 -0.00043 -0.00362 -0.01528 -0.01890 -0.00679 D27 -3.13320 -0.00011 -0.00532 0.00065 -0.00467 -3.13787 D28 -3.12611 -0.00042 0.00145 -0.02002 -0.01856 3.13851 D29 0.01177 -0.00011 -0.00024 -0.00410 -0.00433 0.00744 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.131091 0.001800 NO RMS Displacement 0.045988 0.001200 NO Predicted change in Energy=-1.620130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003414 -0.117442 -0.202599 2 1 0 -3.055224 -1.133282 -0.590644 3 1 0 -3.922805 0.460994 -0.241619 4 6 0 -1.876645 0.384253 0.303172 5 1 0 -1.878220 1.408604 0.682366 6 6 0 -0.563980 -0.342697 0.401341 7 1 0 -0.252079 -0.400047 1.455436 8 1 0 -0.686007 -1.379108 0.057711 9 6 0 0.563980 0.342697 -0.401341 10 1 0 0.686007 1.379108 -0.057711 11 1 0 0.252079 0.400047 -1.455436 12 6 0 1.876645 -0.384253 -0.303172 13 1 0 1.878220 -1.408604 -0.682366 14 6 0 3.003414 0.117442 0.202599 15 1 0 3.055224 1.133282 0.590644 16 1 0 3.922805 -0.460994 0.241619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088666 0.000000 3 H 1.086918 1.848305 0.000000 4 C 1.333083 2.119166 2.118834 0.000000 5 H 2.092377 3.076861 2.435578 1.092284 0.000000 6 C 2.523157 2.795596 3.512979 1.503723 2.207545 7 H 3.224716 3.547069 4.134685 2.140574 2.552095 8 H 2.651403 2.468599 3.735296 2.141801 3.095626 9 C 3.602433 3.913181 4.491185 2.540613 2.876616 10 H 3.984029 4.537943 4.702968 2.772573 2.669053 11 H 3.526419 3.746627 4.348186 2.761235 3.182068 12 C 4.888383 4.996701 5.861046 3.878846 4.276053 13 H 5.072241 4.941972 6.110773 4.276053 4.889785 14 C 6.025060 6.237038 6.948948 4.888383 5.072241 15 H 6.237038 6.623468 7.059569 4.996701 4.941972 16 H 6.948948 7.059569 7.914366 5.861046 6.110773 6 7 8 9 10 6 C 0.000000 7 H 1.100768 0.000000 8 H 1.098691 1.760821 0.000000 9 C 1.544783 2.159917 2.176650 0.000000 10 H 2.176650 2.516945 3.082775 1.098691 0.000000 11 H 2.159917 3.060638 2.516945 1.100768 1.760821 12 C 2.540613 2.761235 2.772573 1.503723 2.141801 13 H 2.876616 3.182068 2.669053 2.207545 3.095626 14 C 3.602433 3.526419 3.984029 2.523157 2.651403 15 H 3.913181 3.746627 4.537943 2.795596 2.468599 16 H 4.491185 4.348186 4.702968 3.512979 3.735296 11 12 13 14 15 11 H 0.000000 12 C 2.140574 0.000000 13 H 2.552095 1.092284 0.000000 14 C 3.224716 1.333083 2.092377 0.000000 15 H 3.547069 2.119166 3.076861 1.088666 0.000000 16 H 4.134685 2.118834 2.435578 1.086918 1.848305 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 -3.003414 -0.117442 -0.202599 2 1 0 -3.055224 -1.133282 -0.590644 3 1 0 -3.922805 0.460994 -0.241619 4 6 0 -1.876645 0.384253 0.303172 5 1 0 -1.878220 1.408604 0.682366 6 6 0 -0.563980 -0.342697 0.401341 7 1 0 -0.252079 -0.400047 1.455436 8 1 0 -0.686007 -1.379108 0.057711 9 6 0 0.563980 0.342697 -0.401341 10 1 0 0.686007 1.379108 -0.057711 11 1 0 0.252079 0.400047 -1.455436 12 6 0 1.876645 -0.384253 -0.303172 13 1 0 1.878220 -1.408604 -0.682366 14 6 0 3.003414 0.117442 0.202599 15 1 0 3.055224 1.133282 0.590644 16 1 0 3.922805 -0.460994 0.241619 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3580243 1.3326681 1.3122088 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 211.4638008212 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 -0.000321 0.000725 Ang= -0.10 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.611686779 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000550444 -0.000521248 -0.000125023 2 1 0.000245303 0.000048209 0.000028146 3 1 0.000159644 0.000188436 -0.000147843 4 6 0.000054199 0.000745079 0.000652862 5 1 0.000007969 -0.000118327 -0.000277752 6 6 -0.000563976 -0.001764842 0.001321494 7 1 -0.000006342 0.000247252 -0.000532496 8 1 -0.000033328 0.000441183 -0.000231335 9 6 0.000563976 0.001764842 -0.001321494 10 1 0.000033328 -0.000441183 0.000231335 11 1 0.000006342 -0.000247252 0.000532496 12 6 -0.000054199 -0.000745079 -0.000652862 13 1 -0.000007969 0.000118327 0.000277752 14 6 0.000550444 0.000521248 0.000125023 15 1 -0.000245303 -0.000048209 -0.000028146 16 1 -0.000159644 -0.000188436 0.000147843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764842 RMS 0.000562178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185177 RMS 0.000261214 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= -1.73D-04 DEPred=-1.62D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.4000D+00 9.1219D-01 Trust test= 1.07D+00 RLast= 3.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00225 0.00237 0.00237 0.01250 0.01334 Eigenvalues --- 0.02638 0.02681 0.02682 0.02877 0.03827 Eigenvalues --- 0.03875 0.05042 0.05294 0.09261 0.09271 Eigenvalues --- 0.12821 0.12840 0.14924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16033 0.20151 0.21936 Eigenvalues --- 0.22000 0.22364 0.27453 0.28519 0.28910 Eigenvalues --- 0.36835 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37276 0.38475 Eigenvalues --- 0.53930 0.54342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.30921620D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15877 -0.22777 0.06900 Iteration 1 RMS(Cart)= 0.00614941 RMS(Int)= 0.00003398 Iteration 2 RMS(Cart)= 0.00005124 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 -0.00007 -0.00017 -0.00019 -0.00036 2.05692 R2 2.05398 -0.00003 -0.00004 -0.00018 -0.00022 2.05376 R3 2.51916 0.00032 0.00008 0.00073 0.00081 2.51997 R4 2.06412 -0.00021 -0.00036 -0.00055 -0.00090 2.06322 R5 2.84162 0.00023 0.00133 0.00033 0.00166 2.84328 R6 2.08015 -0.00052 -0.00062 -0.00147 -0.00209 2.07806 R7 2.07622 -0.00034 -0.00053 -0.00092 -0.00145 2.07478 R8 2.91922 0.00119 0.00083 0.00412 0.00495 2.92417 R9 2.07622 -0.00034 -0.00053 -0.00092 -0.00145 2.07478 R10 2.08015 -0.00052 -0.00062 -0.00147 -0.00209 2.07806 R11 2.84162 0.00023 0.00133 0.00033 0.00166 2.84328 R12 2.06412 -0.00021 -0.00036 -0.00055 -0.00090 2.06322 R13 2.51916 0.00032 0.00008 0.00073 0.00081 2.51997 R14 2.05728 -0.00007 -0.00017 -0.00019 -0.00036 2.05692 R15 2.05398 -0.00003 -0.00004 -0.00018 -0.00022 2.05376 A1 2.03033 0.00027 0.00136 0.00131 0.00265 2.03298 A2 2.12542 -0.00022 -0.00089 -0.00105 -0.00196 2.12346 A3 2.12739 -0.00005 -0.00047 -0.00016 -0.00065 2.12674 A4 2.07536 0.00021 0.00026 0.00090 0.00113 2.07650 A5 2.19035 -0.00052 -0.00149 -0.00215 -0.00366 2.18669 A6 2.01746 0.00031 0.00121 0.00119 0.00237 2.01983 A7 1.91245 0.00020 0.00078 0.00152 0.00229 1.91474 A8 1.91629 0.00003 -0.00050 -0.00044 -0.00095 1.91533 A9 1.97033 -0.00031 -0.00109 -0.00212 -0.00322 1.96711 A10 1.85649 0.00015 0.00200 0.00277 0.00477 1.86127 A11 1.88999 -0.00007 -0.00050 -0.00054 -0.00104 1.88895 A12 1.91465 0.00002 -0.00048 -0.00088 -0.00137 1.91328 A13 1.91465 0.00002 -0.00048 -0.00088 -0.00137 1.91328 A14 1.88999 -0.00007 -0.00050 -0.00054 -0.00104 1.88895 A15 1.97033 -0.00031 -0.00109 -0.00212 -0.00322 1.96711 A16 1.85649 0.00015 0.00200 0.00277 0.00477 1.86127 A17 1.91629 0.00003 -0.00050 -0.00044 -0.00095 1.91533 A18 1.91245 0.00020 0.00078 0.00152 0.00229 1.91474 A19 2.01746 0.00031 0.00121 0.00119 0.00237 2.01983 A20 2.19035 -0.00052 -0.00149 -0.00215 -0.00366 2.18669 A21 2.07536 0.00021 0.00026 0.00090 0.00113 2.07650 A22 2.12542 -0.00022 -0.00089 -0.00105 -0.00196 2.12346 A23 2.12739 -0.00005 -0.00047 -0.00016 -0.00065 2.12674 A24 2.03033 0.00027 0.00136 0.00131 0.00265 2.03298 D1 -3.13851 -0.00014 0.00338 -0.01257 -0.00919 3.13549 D2 0.00679 0.00005 0.00192 0.00549 0.00741 0.01420 D3 -0.00744 0.00011 0.00062 -0.00054 0.00008 -0.00736 D4 3.13787 0.00031 -0.00084 0.01752 0.01668 -3.12864 D5 -2.10210 -0.00023 0.00202 -0.01197 -0.00996 -2.11206 D6 -0.06914 0.00009 0.00459 -0.00800 -0.00340 -0.07254 D7 2.07316 -0.00007 0.00283 -0.01094 -0.00810 2.06506 D8 1.04309 -0.00003 0.00060 0.00556 0.00616 1.04925 D9 3.07606 0.00028 0.00318 0.00954 0.01272 3.08878 D10 -1.06483 0.00012 0.00142 0.00660 0.00802 -1.05681 D11 0.99839 0.00015 0.00177 0.00269 0.00446 1.00284 D12 -1.02091 0.00000 -0.00008 0.00017 0.00009 -1.02082 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12230 0.00015 0.00185 0.00253 0.00437 -1.11793 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02091 0.00000 0.00008 -0.00017 -0.00009 1.02082 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12230 -0.00015 -0.00185 -0.00253 -0.00437 1.11793 D19 -0.99839 -0.00015 -0.00177 -0.00269 -0.00446 -1.00284 D20 1.06483 -0.00012 -0.00142 -0.00660 -0.00802 1.05681 D21 -2.07316 0.00007 -0.00283 0.01094 0.00810 -2.06506 D22 -3.07606 -0.00028 -0.00318 -0.00954 -0.01272 -3.08878 D23 0.06914 -0.00009 -0.00459 0.00800 0.00340 0.07254 D24 -1.04309 0.00003 -0.00060 -0.00556 -0.00616 -1.04925 D25 2.10210 0.00023 -0.00202 0.01197 0.00996 2.11206 D26 -0.00679 -0.00005 -0.00192 -0.00549 -0.00741 -0.01420 D27 -3.13787 -0.00031 0.00084 -0.01752 -0.01668 3.12864 D28 3.13851 0.00014 -0.00338 0.01257 0.00919 -3.13549 D29 0.00744 -0.00011 -0.00062 0.00054 -0.00008 0.00736 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.017703 0.001800 NO RMS Displacement 0.006179 0.001200 NO Predicted change in Energy=-2.477241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000110 -0.118244 -0.200430 2 1 0 -3.047840 -1.134092 -0.588444 3 1 0 -3.916775 0.463397 -0.250987 4 6 0 -1.875447 0.383695 0.310886 5 1 0 -1.875486 1.410294 0.682554 6 6 0 -0.562279 -0.344768 0.404464 7 1 0 -0.244239 -0.402320 1.455557 8 1 0 -0.686108 -1.378652 0.056343 9 6 0 0.562279 0.344768 -0.404464 10 1 0 0.686108 1.378652 -0.056343 11 1 0 0.244239 0.402320 -1.455557 12 6 0 1.875447 -0.383695 -0.310886 13 1 0 1.875486 -1.410294 -0.682554 14 6 0 3.000110 0.118244 0.200430 15 1 0 3.047840 1.134092 0.588444 16 1 0 3.916775 -0.463397 0.250987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088477 0.000000 3 H 1.086801 1.849566 0.000000 4 C 1.333511 2.118249 2.118743 0.000000 5 H 2.093052 3.076321 2.436180 1.091807 0.000000 6 C 2.521950 2.790504 3.512177 1.504602 2.209544 7 H 3.227664 3.545928 4.141168 2.142179 2.558138 8 H 2.647483 2.460354 3.731596 2.141305 3.095962 9 C 3.598142 3.905616 4.483252 2.540817 2.873961 10 H 3.981163 4.532039 4.697032 2.772429 2.666221 11 H 3.517404 3.735001 4.332292 2.759300 3.175022 12 C 4.884028 4.987875 5.854143 3.878750 4.274906 13 H 5.066880 4.931966 6.103053 4.274906 4.887640 14 C 6.018244 6.226425 6.940188 4.884028 5.066880 15 H 6.226425 6.609618 7.047009 4.987875 4.931966 16 H 6.940188 7.047009 7.904140 5.854143 6.103053 6 7 8 9 10 6 C 0.000000 7 H 1.099662 0.000000 8 H 1.097925 1.762462 0.000000 9 C 1.547403 2.160623 2.177381 0.000000 10 H 2.177381 2.514607 3.081947 1.097925 0.000000 11 H 2.160623 3.059516 2.514607 1.099662 1.762462 12 C 2.540817 2.759300 2.772429 1.504602 2.141305 13 H 2.873961 3.175022 2.666221 2.209544 3.095962 14 C 3.598142 3.517404 3.981163 2.521950 2.647483 15 H 3.905616 3.735001 4.532039 2.790504 2.460354 16 H 4.483252 4.332292 4.697032 3.512177 3.731596 11 12 13 14 15 11 H 0.000000 12 C 2.142179 0.000000 13 H 2.558138 1.091807 0.000000 14 C 3.227664 1.333511 2.093052 0.000000 15 H 3.545928 2.118249 3.076321 1.088477 0.000000 16 H 4.141168 2.118743 2.436180 1.086801 1.849566 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 -3.000110 -0.118244 -0.200430 2 1 0 -3.047840 -1.134092 -0.588444 3 1 0 -3.916775 0.463397 -0.250987 4 6 0 -1.875447 0.383695 0.310886 5 1 0 -1.875486 1.410294 0.682554 6 6 0 -0.562279 -0.344768 0.404464 7 1 0 -0.244239 -0.402320 1.455557 8 1 0 -0.686108 -1.378652 0.056343 9 6 0 0.562279 0.344768 -0.404464 10 1 0 0.686108 1.378652 -0.056343 11 1 0 0.244239 0.402320 -1.455557 12 6 0 1.875447 -0.383695 -0.310886 13 1 0 1.875486 -1.410294 -0.682554 14 6 0 3.000110 0.118244 0.200430 15 1 0 3.047840 1.134092 0.588444 16 1 0 3.916775 -0.463397 0.250987 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2527390 1.3351255 1.3148714 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 211.4908950458 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000472 -0.000520 -0.000117 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) = -234.611706552 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 0.000081124 0.000092642 -0.000101032 2 1 -0.000025983 -0.000048617 0.000072686 3 1 -0.000078377 -0.000049469 0.000114424 4 6 0.000254900 0.000023113 -0.000555602 5 1 -0.000011643 -0.000025464 0.000176071 6 6 -0.000413284 -0.000161628 0.000434211 7 1 0.000130014 -0.000038276 0.000015208 8 1 -0.000019988 -0.000019344 -0.000020280 9 6 0.000413284 0.000161628 -0.000434211 10 1 0.000019988 0.000019344 0.000020280 11 1 -0.000130014 0.000038276 -0.000015208 12 6 -0.000254900 -0.000023113 0.000555602 13 1 0.000011643 0.000025464 -0.000176071 14 6 -0.000081124 -0.000092642 0.000101032 15 1 0.000025983 0.000048617 -0.000072686 16 1 0.000078377 0.000049469 -0.000114424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555602 RMS 0.000190023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232747 RMS 0.000086312 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= -1.98D-05 DEPred=-2.48D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.4000D+00 1.3375D-01 Trust test= 7.98D-01 RLast= 4.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.01250 0.01594 Eigenvalues --- 0.02621 0.02681 0.02681 0.03243 0.03687 Eigenvalues --- 0.03906 0.04779 0.05308 0.08938 0.09219 Eigenvalues --- 0.12531 0.12794 0.14831 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.19610 0.21943 Eigenvalues --- 0.22000 0.22174 0.27689 0.28201 0.28519 Eigenvalues --- 0.36811 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37273 0.38568 Eigenvalues --- 0.53930 0.54288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.85660751D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72657 0.38337 -0.16480 0.05487 Iteration 1 RMS(Cart)= 0.00266704 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 ClnCor: largest displacement from symmetrization is 7.08D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 0.00002 -0.00001 0.00005 0.00004 2.05696 R2 2.05376 0.00003 0.00004 0.00005 0.00008 2.05384 R3 2.51997 -0.00001 -0.00017 0.00022 0.00005 2.52002 R4 2.06322 0.00004 -0.00001 0.00005 0.00004 2.06326 R5 2.84328 -0.00018 0.00055 -0.00093 -0.00038 2.84291 R6 2.07806 0.00005 0.00013 -0.00008 0.00005 2.07811 R7 2.07478 0.00003 0.00002 0.00000 0.00002 2.07479 R8 2.92417 0.00023 -0.00079 0.00171 0.00092 2.92509 R9 2.07478 0.00003 0.00002 0.00000 0.00002 2.07479 R10 2.07806 0.00005 0.00013 -0.00008 0.00005 2.07811 R11 2.84328 -0.00018 0.00055 -0.00093 -0.00038 2.84291 R12 2.06322 0.00004 -0.00001 0.00005 0.00004 2.06326 R13 2.51997 -0.00001 -0.00017 0.00022 0.00005 2.52002 R14 2.05692 0.00002 -0.00001 0.00005 0.00004 2.05696 R15 2.05376 0.00003 0.00004 0.00005 0.00008 2.05384 A1 2.03298 -0.00002 0.00028 -0.00026 0.00001 2.03300 A2 2.12346 -0.00002 -0.00012 -0.00005 -0.00017 2.12329 A3 2.12674 0.00004 -0.00017 0.00032 0.00015 2.12689 A4 2.07650 0.00002 -0.00011 0.00031 0.00021 2.07671 A5 2.18669 0.00003 -0.00010 0.00006 -0.00003 2.18666 A6 2.01983 -0.00005 0.00025 -0.00035 -0.00009 2.01974 A7 1.91474 0.00016 -0.00006 0.00109 0.00102 1.91576 A8 1.91533 0.00003 -0.00014 -0.00016 -0.00030 1.91504 A9 1.96711 -0.00020 0.00012 -0.00081 -0.00070 1.96641 A10 1.86127 -0.00003 0.00014 0.00009 0.00023 1.86149 A11 1.88895 -0.00003 -0.00006 -0.00013 -0.00019 1.88876 A12 1.91328 0.00007 0.00001 -0.00002 -0.00001 1.91327 A13 1.91328 0.00007 0.00001 -0.00002 -0.00001 1.91327 A14 1.88895 -0.00003 -0.00006 -0.00013 -0.00019 1.88876 A15 1.96711 -0.00020 0.00012 -0.00081 -0.00070 1.96641 A16 1.86127 -0.00003 0.00014 0.00009 0.00023 1.86149 A17 1.91533 0.00003 -0.00014 -0.00016 -0.00030 1.91504 A18 1.91474 0.00016 -0.00006 0.00109 0.00102 1.91576 A19 2.01983 -0.00005 0.00025 -0.00035 -0.00009 2.01974 A20 2.18669 0.00003 -0.00010 0.00006 -0.00003 2.18666 A21 2.07650 0.00002 -0.00011 0.00031 0.00021 2.07671 A22 2.12346 -0.00002 -0.00012 -0.00005 -0.00017 2.12329 A23 2.12674 0.00004 -0.00017 0.00032 0.00015 2.12689 A24 2.03298 -0.00002 0.00028 -0.00026 0.00001 2.03300 D1 3.13549 0.00015 0.00490 -0.00023 0.00467 3.14015 D2 0.01420 0.00000 -0.00081 -0.00124 -0.00204 0.01216 D3 -0.00736 -0.00005 0.00040 0.00044 0.00084 -0.00652 D4 -3.12864 -0.00020 -0.00531 -0.00056 -0.00587 -3.13451 D5 -2.11206 0.00003 0.00584 0.00030 0.00615 -2.10591 D6 -0.07254 0.00011 0.00590 0.00095 0.00685 -0.06569 D7 2.06506 0.00008 0.00588 0.00025 0.00614 2.07119 D8 1.04925 -0.00012 0.00030 -0.00068 -0.00037 1.04888 D9 3.08878 -0.00004 0.00036 -0.00003 0.00033 3.08910 D10 -1.05681 -0.00006 0.00034 -0.00073 -0.00038 -1.05720 D11 1.00284 0.00005 0.00010 0.00077 0.00087 1.00371 D12 -1.02082 0.00006 -0.00005 0.00076 0.00071 -1.02012 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11793 -0.00001 0.00015 0.00002 0.00016 -1.11776 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02082 -0.00006 0.00005 -0.00076 -0.00071 1.02012 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11793 0.00001 -0.00015 -0.00002 -0.00016 1.11776 D19 -1.00284 -0.00005 -0.00010 -0.00077 -0.00087 -1.00371 D20 1.05681 0.00006 -0.00034 0.00073 0.00038 1.05720 D21 -2.06506 -0.00008 -0.00588 -0.00025 -0.00614 -2.07119 D22 -3.08878 0.00004 -0.00036 0.00003 -0.00033 -3.08910 D23 0.07254 -0.00011 -0.00590 -0.00095 -0.00685 0.06569 D24 -1.04925 0.00012 -0.00030 0.00068 0.00037 -1.04888 D25 2.11206 -0.00003 -0.00584 -0.00030 -0.00615 2.10591 D26 -0.01420 0.00000 0.00081 0.00124 0.00204 -0.01216 D27 3.12864 0.00020 0.00531 0.00056 0.00587 3.13451 D28 -3.13549 -0.00015 -0.00490 0.00023 -0.00467 -3.14015 D29 0.00736 0.00005 -0.00040 -0.00044 -0.00084 0.00652 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006705 0.001800 NO RMS Displacement 0.002666 0.001200 NO Predicted change in Energy=-4.283247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001145 -0.118242 -0.200841 2 1 0 -3.049800 -1.135213 -0.585851 3 1 0 -3.918624 0.462439 -0.248529 4 6 0 -1.875432 0.384593 0.307338 5 1 0 -1.875343 1.410788 0.680186 6 6 0 -0.563320 -0.345058 0.403232 7 1 0 -0.246731 -0.404297 1.454695 8 1 0 -0.687481 -1.378294 0.053279 9 6 0 0.563320 0.345058 -0.403232 10 1 0 0.687481 1.378294 -0.053279 11 1 0 0.246731 0.404297 -1.454695 12 6 0 1.875432 -0.384593 -0.307338 13 1 0 1.875343 -1.410788 -0.680186 14 6 0 3.001145 0.118242 0.200841 15 1 0 3.049800 1.135213 0.585851 16 1 0 3.918624 -0.462439 0.248529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088499 0.000000 3 H 1.086844 1.849630 0.000000 4 C 1.333537 2.118192 2.118887 0.000000 5 H 2.093221 3.076414 2.436571 1.091830 0.000000 6 C 2.521773 2.790199 3.512108 1.504401 2.209322 7 H 3.226364 3.543341 4.139444 2.142765 2.558666 8 H 2.646762 2.459294 3.730907 2.140921 3.095643 9 C 3.600142 3.908860 4.486149 2.540469 2.873439 10 H 3.983385 4.535263 4.700331 2.772365 2.665913 11 H 3.520497 3.740601 4.336865 2.758392 3.173947 12 C 4.885006 4.989880 5.855937 3.877944 4.273980 13 H 5.067601 4.933748 6.104535 4.273980 4.886670 14 C 6.020363 6.229283 6.942882 4.885006 5.067601 15 H 6.229283 6.613080 7.050372 4.989880 4.933748 16 H 6.942882 7.050372 7.907270 5.855937 6.104535 6 7 8 9 10 6 C 0.000000 7 H 1.099688 0.000000 8 H 1.097934 1.762639 0.000000 9 C 1.547889 2.160928 2.177808 0.000000 10 H 2.177808 2.514830 3.082312 1.097934 0.000000 11 H 2.160928 3.059719 2.514830 1.099688 1.762639 12 C 2.540469 2.758392 2.772365 1.504401 2.140921 13 H 2.873439 3.173947 2.665913 2.209322 3.095643 14 C 3.600142 3.520497 3.983385 2.521773 2.646762 15 H 3.908860 3.740601 4.535263 2.790199 2.459294 16 H 4.486149 4.336865 4.700331 3.512108 3.730907 11 12 13 14 15 11 H 0.000000 12 C 2.142765 0.000000 13 H 2.558666 1.091830 0.000000 14 C 3.226364 1.333537 2.093221 0.000000 15 H 3.543341 2.118192 3.076414 1.088499 0.000000 16 H 4.139444 2.118887 2.436571 1.086844 1.849630 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 -3.001145 -0.118242 -0.200841 2 1 0 -3.049800 -1.135213 -0.585851 3 1 0 -3.918624 0.462439 -0.248529 4 6 0 -1.875432 0.384593 0.307338 5 1 0 -1.875343 1.410788 0.680186 6 6 0 -0.563320 -0.345058 0.403232 7 1 0 -0.246731 -0.404297 1.454695 8 1 0 -0.687481 -1.378294 0.053279 9 6 0 0.563320 0.345058 -0.403232 10 1 0 0.687481 1.378294 -0.053279 11 1 0 0.246731 0.404297 -1.454695 12 6 0 1.875432 -0.384593 -0.307338 13 1 0 1.875343 -1.410788 -0.680186 14 6 0 3.001145 0.118242 0.200841 15 1 0 3.049800 1.135213 0.585851 16 1 0 3.918624 -0.462439 0.248529 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2852084 1.3345448 1.3140629 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 211.4792973261 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 0.000197 0.000046 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) = -234.611710474 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 0.000049274 0.000060996 0.000028930 2 1 -0.000010518 -0.000003767 -0.000006256 3 1 -0.000011480 -0.000015291 -0.000004385 4 6 0.000023144 -0.000099689 -0.000035140 5 1 0.000005118 0.000020883 0.000011241 6 6 -0.000199676 0.000026811 0.000024509 7 1 0.000033741 0.000006482 0.000005722 8 1 0.000026407 -0.000022830 -0.000002085 9 6 0.000199676 -0.000026811 -0.000024509 10 1 -0.000026407 0.000022830 0.000002085 11 1 -0.000033741 -0.000006482 -0.000005722 12 6 -0.000023144 0.000099689 0.000035140 13 1 -0.000005118 -0.000020883 -0.000011241 14 6 -0.000049274 -0.000060996 -0.000028930 15 1 0.000010518 0.000003767 0.000006256 16 1 0.000011480 0.000015291 0.000004385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199676 RMS 0.000051420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084858 RMS 0.000022432 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=-4.28D-06 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.4000D+00 5.8086D-02 Trust test= 9.16D-01 RLast= 1.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00237 0.00237 0.01250 0.01664 Eigenvalues --- 0.02655 0.02681 0.02681 0.03422 0.03911 Eigenvalues --- 0.03982 0.04893 0.05309 0.08646 0.09211 Eigenvalues --- 0.12789 0.12802 0.15055 0.15955 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.20109 0.21847 Eigenvalues --- 0.21942 0.22000 0.26766 0.28214 0.28519 Eigenvalues --- 0.36857 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37272 0.38529 Eigenvalues --- 0.53930 0.54431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.90320230D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11466 -0.09131 -0.03568 0.02654 -0.01421 Iteration 1 RMS(Cart)= 0.00101167 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 9.12D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00000 0.00001 0.00002 2.05698 R2 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 R3 2.52002 -0.00005 0.00003 -0.00012 -0.00010 2.51992 R4 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R5 2.84291 -0.00007 -0.00021 -0.00011 -0.00032 2.84258 R6 2.07811 0.00001 0.00002 0.00002 0.00004 2.07814 R7 2.07479 0.00002 0.00002 0.00004 0.00006 2.07485 R8 2.92509 0.00008 0.00018 0.00024 0.00042 2.92551 R9 2.07479 0.00002 0.00002 0.00004 0.00006 2.07485 R10 2.07811 0.00001 0.00002 0.00002 0.00004 2.07814 R11 2.84291 -0.00007 -0.00021 -0.00011 -0.00032 2.84258 R12 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R13 2.52002 -0.00005 0.00003 -0.00012 -0.00010 2.51992 R14 2.05696 0.00001 0.00000 0.00001 0.00002 2.05698 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 A1 2.03300 -0.00002 -0.00012 -0.00005 -0.00017 2.03283 A2 2.12329 0.00000 0.00005 -0.00003 0.00002 2.12331 A3 2.12689 0.00002 0.00007 0.00008 0.00015 2.12703 A4 2.07671 -0.00001 0.00001 -0.00007 -0.00006 2.07665 A5 2.18666 0.00004 0.00011 0.00011 0.00022 2.18688 A6 2.01974 -0.00002 -0.00012 -0.00004 -0.00016 2.01958 A7 1.91576 0.00001 0.00008 0.00008 0.00016 1.91593 A8 1.91504 0.00002 0.00005 0.00032 0.00037 1.91541 A9 1.96641 0.00000 -0.00006 0.00003 -0.00003 1.96638 A10 1.86149 0.00000 -0.00010 0.00010 0.00001 1.86150 A11 1.88876 -0.00002 -0.00002 -0.00038 -0.00040 1.88836 A12 1.91327 -0.00001 0.00004 -0.00016 -0.00012 1.91315 A13 1.91327 -0.00001 0.00004 -0.00016 -0.00012 1.91315 A14 1.88876 -0.00002 -0.00002 -0.00038 -0.00040 1.88836 A15 1.96641 0.00000 -0.00006 0.00003 -0.00003 1.96638 A16 1.86149 0.00000 -0.00010 0.00010 0.00001 1.86150 A17 1.91504 0.00002 0.00005 0.00032 0.00037 1.91541 A18 1.91576 0.00001 0.00008 0.00008 0.00016 1.91593 A19 2.01974 -0.00002 -0.00012 -0.00004 -0.00016 2.01958 A20 2.18666 0.00004 0.00011 0.00011 0.00022 2.18688 A21 2.07671 -0.00001 0.00001 -0.00007 -0.00006 2.07665 A22 2.12329 0.00000 0.00005 -0.00003 0.00002 2.12331 A23 2.12689 0.00002 0.00007 0.00008 0.00015 2.12703 A24 2.03300 -0.00002 -0.00012 -0.00005 -0.00017 2.03283 D1 3.14015 0.00000 0.00000 0.00007 0.00007 3.14022 D2 0.01216 0.00000 -0.00007 0.00022 0.00015 0.01231 D3 -0.00652 0.00000 0.00006 -0.00015 -0.00009 -0.00661 D4 -3.13451 0.00000 -0.00001 0.00000 -0.00001 -3.13452 D5 -2.10591 -0.00002 -0.00184 -0.00031 -0.00215 -2.10806 D6 -0.06569 0.00001 -0.00188 0.00005 -0.00183 -0.06752 D7 2.07119 0.00000 -0.00183 0.00010 -0.00173 2.06946 D8 1.04888 -0.00002 -0.00191 -0.00016 -0.00207 1.04681 D9 3.08910 0.00001 -0.00195 0.00020 -0.00175 3.08735 D10 -1.05720 0.00000 -0.00191 0.00025 -0.00166 -1.05885 D11 1.00371 -0.00002 -0.00005 -0.00032 -0.00037 1.00334 D12 -1.02012 0.00000 0.00005 -0.00014 -0.00009 -1.02021 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11776 -0.00002 -0.00010 -0.00018 -0.00028 -1.11804 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02012 0.00000 -0.00005 0.00014 0.00009 1.02021 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11776 0.00002 0.00010 0.00018 0.00028 1.11804 D19 -1.00371 0.00002 0.00005 0.00032 0.00037 -1.00334 D20 1.05720 0.00000 0.00191 -0.00025 0.00166 1.05885 D21 -2.07119 0.00000 0.00183 -0.00010 0.00173 -2.06946 D22 -3.08910 -0.00001 0.00195 -0.00020 0.00175 -3.08735 D23 0.06569 -0.00001 0.00188 -0.00005 0.00183 0.06752 D24 -1.04888 0.00002 0.00191 0.00016 0.00207 -1.04681 D25 2.10591 0.00002 0.00184 0.00031 0.00215 2.10806 D26 -0.01216 0.00000 0.00007 -0.00022 -0.00015 -0.01231 D27 3.13451 0.00000 0.00001 0.00000 0.00001 3.13452 D28 -3.14015 0.00000 0.00000 -0.00007 -0.00007 -3.14022 D29 0.00652 0.00000 -0.00006 0.00015 0.00009 0.00661 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002692 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-1.195304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000732 -0.118011 -0.201203 2 1 0 -3.049246 -1.134697 -0.587013 3 1 0 -3.918298 0.462545 -0.248798 4 6 0 -1.875285 0.384408 0.307843 5 1 0 -1.875429 1.410342 0.681523 6 6 0 -0.563190 -0.344922 0.403743 7 1 0 -0.245840 -0.403111 1.455055 8 1 0 -0.686976 -1.378544 0.054704 9 6 0 0.563190 0.344922 -0.403743 10 1 0 0.686976 1.378544 -0.054704 11 1 0 0.245840 0.403111 -1.455055 12 6 0 1.875285 -0.384408 -0.307843 13 1 0 1.875429 -1.410342 -0.681523 14 6 0 3.000732 0.118011 0.201203 15 1 0 3.049246 1.134697 0.587013 16 1 0 3.918298 -0.462545 0.248798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088509 0.000000 3 H 1.086847 1.849546 0.000000 4 C 1.333486 2.118167 2.118928 0.000000 5 H 2.093174 3.076403 2.436623 1.091869 0.000000 6 C 2.521718 2.790307 3.512059 1.504231 2.209091 7 H 3.227058 3.544622 4.139978 2.142748 2.557835 8 H 2.647244 2.459996 3.731376 2.141065 3.095676 9 C 3.599565 3.908011 4.485708 2.540486 2.873984 10 H 3.982503 4.534213 4.699497 2.772170 2.666263 11 H 3.519083 3.738441 4.335739 2.758139 3.174786 12 C 4.884453 4.989175 5.855460 3.877746 4.274087 13 H 5.067324 4.933288 6.104279 4.274087 4.887032 14 C 6.019569 6.228386 6.942203 4.884453 5.067324 15 H 6.228386 6.612116 7.049612 4.989175 4.933288 16 H 6.942203 7.049612 7.906682 5.855460 6.104279 6 7 8 9 10 6 C 0.000000 7 H 1.099707 0.000000 8 H 1.097965 1.762684 0.000000 9 C 1.548111 2.160836 2.177940 0.000000 10 H 2.177940 2.514719 3.082410 1.097965 0.000000 11 H 2.160836 3.059491 2.514719 1.099707 1.762684 12 C 2.540486 2.758139 2.772170 1.504231 2.141065 13 H 2.873984 3.174786 2.666263 2.209091 3.095676 14 C 3.599565 3.519083 3.982503 2.521718 2.647244 15 H 3.908011 3.738441 4.534213 2.790307 2.459996 16 H 4.485708 4.335739 4.699497 3.512059 3.731376 11 12 13 14 15 11 H 0.000000 12 C 2.142748 0.000000 13 H 2.557835 1.091869 0.000000 14 C 3.227058 1.333486 2.093174 0.000000 15 H 3.544622 2.118167 3.076403 1.088509 0.000000 16 H 4.139978 2.118928 2.436623 1.086847 1.849546 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 -3.000732 -0.118011 -0.201203 2 1 0 -3.049246 -1.134697 -0.587013 3 1 0 -3.918298 0.462545 -0.248798 4 6 0 -1.875285 0.384408 0.307843 5 1 0 -1.875429 1.410342 0.681523 6 6 0 -0.563190 -0.344922 0.403743 7 1 0 -0.245840 -0.403111 1.455055 8 1 0 -0.686976 -1.378544 0.054704 9 6 0 0.563190 0.344922 -0.403743 10 1 0 0.686976 1.378544 -0.054704 11 1 0 0.245840 0.403111 -1.455055 12 6 0 1.875285 -0.384408 -0.307843 13 1 0 1.875429 -1.410342 -0.681523 14 6 0 3.000732 0.118011 0.201203 15 1 0 3.049246 1.134697 0.587013 16 1 0 3.918298 -0.462545 0.248798 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761201 1.3347783 1.3143889 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 211.4857700739 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000003 0.000008 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) = -234.611710609 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 -0.000010001 0.000002799 0.000004506 2 1 -0.000002132 -0.000002897 -0.000003191 3 1 0.000000230 -0.000001575 -0.000003385 4 6 0.000010709 -0.000002003 0.000004571 5 1 0.000000183 0.000003168 -0.000003053 6 6 -0.000030701 -0.000002690 0.000025810 7 1 -0.000000664 -0.000004732 0.000000905 8 1 0.000009885 0.000003528 -0.000003857 9 6 0.000030701 0.000002690 -0.000025810 10 1 -0.000009885 -0.000003528 0.000003857 11 1 0.000000664 0.000004732 -0.000000905 12 6 -0.000010709 0.000002003 -0.000004571 13 1 -0.000000183 -0.000003168 0.000003053 14 6 0.000010001 -0.000002799 -0.000004506 15 1 0.000002132 0.000002897 0.000003191 16 1 -0.000000230 0.000001575 0.000003385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030701 RMS 0.000009329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030158 RMS 0.000005205 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= -1.36D-07 DEPred=-1.20D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.64D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.01666 Eigenvalues --- 0.02661 0.02681 0.02681 0.03462 0.03911 Eigenvalues --- 0.04001 0.04922 0.05310 0.07590 0.09210 Eigenvalues --- 0.12789 0.12871 0.14899 0.15918 0.15999 Eigenvalues --- 0.16000 0.16000 0.16018 0.19985 0.21303 Eigenvalues --- 0.21942 0.22000 0.25453 0.28519 0.28549 Eigenvalues --- 0.36806 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37282 0.38471 Eigenvalues --- 0.53930 0.54986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.64193703D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07249 -0.04782 -0.01287 -0.01821 0.00642 Iteration 1 RMS(Cart)= 0.00028120 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00001 0.00001 2.05700 R2 2.05384 0.00000 0.00000 -0.00001 0.00000 2.05384 R3 2.51992 0.00001 0.00000 0.00002 0.00002 2.51994 R4 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R5 2.84258 0.00000 -0.00003 0.00002 -0.00001 2.84257 R6 2.07814 0.00000 0.00000 0.00000 0.00001 2.07815 R7 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07485 R8 2.92551 0.00003 0.00007 0.00006 0.00013 2.92564 R9 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07485 R10 2.07814 0.00000 0.00000 0.00000 0.00001 2.07815 R11 2.84258 0.00000 -0.00003 0.00002 -0.00001 2.84257 R12 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R13 2.51992 0.00001 0.00000 0.00002 0.00002 2.51994 R14 2.05698 0.00000 0.00001 0.00001 0.00001 2.05700 R15 2.05384 0.00000 0.00000 -0.00001 0.00000 2.05384 A1 2.03283 0.00000 -0.00001 -0.00002 -0.00003 2.03280 A2 2.12331 0.00000 0.00000 0.00001 0.00001 2.12332 A3 2.12703 0.00000 0.00002 0.00000 0.00002 2.12705 A4 2.07665 0.00000 0.00001 -0.00003 -0.00002 2.07663 A5 2.18688 0.00001 0.00000 0.00003 0.00003 2.18692 A6 2.01958 0.00000 -0.00001 0.00000 -0.00001 2.01957 A7 1.91593 0.00000 0.00004 0.00000 0.00005 1.91597 A8 1.91541 0.00001 0.00001 0.00005 0.00006 1.91547 A9 1.96638 0.00000 -0.00002 0.00002 0.00000 1.96638 A10 1.86150 0.00000 0.00001 -0.00002 -0.00002 1.86149 A11 1.88836 0.00000 -0.00002 0.00004 0.00002 1.88838 A12 1.91315 -0.00001 -0.00002 -0.00009 -0.00011 1.91304 A13 1.91315 -0.00001 -0.00002 -0.00009 -0.00011 1.91304 A14 1.88836 0.00000 -0.00002 0.00004 0.00002 1.88838 A15 1.96638 0.00000 -0.00002 0.00002 0.00000 1.96638 A16 1.86150 0.00000 0.00001 -0.00002 -0.00002 1.86149 A17 1.91541 0.00001 0.00001 0.00005 0.00006 1.91547 A18 1.91593 0.00000 0.00004 0.00000 0.00005 1.91597 A19 2.01958 0.00000 -0.00001 0.00000 -0.00001 2.01957 A20 2.18688 0.00001 0.00000 0.00003 0.00003 2.18692 A21 2.07665 0.00000 0.00001 -0.00003 -0.00002 2.07663 A22 2.12331 0.00000 0.00000 0.00001 0.00001 2.12332 A23 2.12703 0.00000 0.00002 0.00000 0.00002 2.12705 A24 2.03283 0.00000 -0.00001 -0.00002 -0.00003 2.03280 D1 3.14022 0.00000 -0.00011 0.00006 -0.00004 3.14018 D2 0.01231 0.00000 -0.00007 0.00005 -0.00003 0.01228 D3 -0.00661 0.00000 -0.00001 0.00004 0.00003 -0.00658 D4 -3.13452 0.00000 0.00002 0.00002 0.00004 -3.13448 D5 -2.10806 0.00000 0.00048 0.00004 0.00052 -2.10755 D6 -0.06752 0.00000 0.00051 0.00005 0.00056 -0.06696 D7 2.06946 0.00000 0.00049 -0.00002 0.00046 2.06992 D8 1.04681 0.00000 0.00051 0.00002 0.00053 1.04734 D9 3.08735 0.00001 0.00055 0.00003 0.00058 3.08793 D10 -1.05885 0.00000 0.00052 -0.00004 0.00048 -1.05837 D11 1.00334 0.00000 0.00001 -0.00001 0.00000 1.00334 D12 -1.02021 0.00000 0.00003 0.00004 0.00007 -1.02014 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11804 0.00000 -0.00001 -0.00005 -0.00007 -1.11811 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02021 0.00000 -0.00003 -0.00004 -0.00007 1.02014 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11804 0.00000 0.00001 0.00005 0.00007 1.11811 D19 -1.00334 0.00000 -0.00001 0.00001 0.00000 -1.00334 D20 1.05885 0.00000 -0.00052 0.00004 -0.00048 1.05837 D21 -2.06946 0.00000 -0.00049 0.00002 -0.00046 -2.06992 D22 -3.08735 -0.00001 -0.00055 -0.00003 -0.00058 -3.08793 D23 0.06752 0.00000 -0.00051 -0.00005 -0.00056 0.06696 D24 -1.04681 0.00000 -0.00051 -0.00002 -0.00053 -1.04734 D25 2.10806 0.00000 -0.00048 -0.00004 -0.00052 2.10755 D26 -0.01231 0.00000 0.00007 -0.00005 0.00003 -0.01228 D27 3.13452 0.00000 -0.00002 -0.00002 -0.00004 3.13448 D28 -3.14022 0.00000 0.00011 -0.00006 0.00004 -3.14018 D29 0.00661 0.00000 0.00001 -0.00004 -0.00003 0.00658 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-9.246193D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4727 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6568 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8699 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9833 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2991 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7134 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7745 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7448 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6651 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6562 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1952 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6155 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6155 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1952 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6651 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6562 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7448 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7745 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7134 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2991 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9833 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6568 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8699 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4727 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9214 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.705 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3787 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.595 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7832 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8687 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5713 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.9777 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.8922 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6678 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4874 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4536 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.059 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4536 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.059 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4874 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6678 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5713 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8922 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8687 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9777 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7832 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.705 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.595 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9214 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000732 -0.118011 -0.201203 2 1 0 -3.049246 -1.134697 -0.587013 3 1 0 -3.918298 0.462545 -0.248798 4 6 0 -1.875285 0.384408 0.307843 5 1 0 -1.875429 1.410342 0.681523 6 6 0 -0.563190 -0.344922 0.403743 7 1 0 -0.245840 -0.403111 1.455055 8 1 0 -0.686976 -1.378544 0.054704 9 6 0 0.563190 0.344922 -0.403743 10 1 0 0.686976 1.378544 -0.054704 11 1 0 0.245840 0.403111 -1.455055 12 6 0 1.875285 -0.384408 -0.307843 13 1 0 1.875429 -1.410342 -0.681523 14 6 0 3.000732 0.118011 0.201203 15 1 0 3.049246 1.134697 0.587013 16 1 0 3.918298 -0.462545 0.248798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088509 0.000000 3 H 1.086847 1.849546 0.000000 4 C 1.333486 2.118167 2.118928 0.000000 5 H 2.093174 3.076403 2.436623 1.091869 0.000000 6 C 2.521718 2.790307 3.512059 1.504231 2.209091 7 H 3.227058 3.544622 4.139978 2.142748 2.557835 8 H 2.647244 2.459996 3.731376 2.141065 3.095676 9 C 3.599565 3.908011 4.485708 2.540486 2.873984 10 H 3.982503 4.534213 4.699497 2.772170 2.666263 11 H 3.519083 3.738441 4.335739 2.758139 3.174786 12 C 4.884453 4.989175 5.855460 3.877746 4.274087 13 H 5.067324 4.933288 6.104279 4.274087 4.887032 14 C 6.019569 6.228386 6.942203 4.884453 5.067324 15 H 6.228386 6.612116 7.049612 4.989175 4.933288 16 H 6.942203 7.049612 7.906682 5.855460 6.104279 6 7 8 9 10 6 C 0.000000 7 H 1.099707 0.000000 8 H 1.097965 1.762684 0.000000 9 C 1.548111 2.160836 2.177940 0.000000 10 H 2.177940 2.514719 3.082410 1.097965 0.000000 11 H 2.160836 3.059491 2.514719 1.099707 1.762684 12 C 2.540486 2.758139 2.772170 1.504231 2.141065 13 H 2.873984 3.174786 2.666263 2.209091 3.095676 14 C 3.599565 3.519083 3.982503 2.521718 2.647244 15 H 3.908011 3.738441 4.534213 2.790307 2.459996 16 H 4.485708 4.335739 4.699497 3.512059 3.731376 11 12 13 14 15 11 H 0.000000 12 C 2.142748 0.000000 13 H 2.557835 1.091869 0.000000 14 C 3.227058 1.333486 2.093174 0.000000 15 H 3.544622 2.118167 3.076403 1.088509 0.000000 16 H 4.139978 2.118928 2.436623 1.086847 1.849546 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 -3.000732 -0.118011 -0.201203 2 1 0 -3.049246 -1.134697 -0.587013 3 1 0 -3.918298 0.462545 -0.248798 4 6 0 -1.875285 0.384408 0.307843 5 1 0 -1.875429 1.410342 0.681523 6 6 0 -0.563190 -0.344922 0.403743 7 1 0 -0.245840 -0.403111 1.455055 8 1 0 -0.686976 -1.378544 0.054704 9 6 0 0.563190 0.344922 -0.403743 10 1 0 0.686976 1.378544 -0.054704 11 1 0 0.245840 0.403111 -1.455055 12 6 0 1.875285 -0.384408 -0.307843 13 1 0 1.875429 -1.410342 -0.681523 14 6 0 3.000732 0.118011 0.201203 15 1 0 3.049246 1.134697 0.587013 16 1 0 3.918298 -0.462545 0.248798 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761201 1.3347783 1.3143889 ********************************************************************** 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 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10995 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15795 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19134 0.20591 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58048 0.60564 0.60753 Alpha virt. eigenvalues -- 0.65082 0.66978 0.67848 0.68783 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76290 0.79368 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99383 1.10448 Alpha virt. eigenvalues -- 1.17501 1.18906 1.30473 1.30967 1.33681 Alpha virt. eigenvalues -- 1.37826 1.47356 1.48767 1.60916 1.62163 Alpha virt. eigenvalues -- 1.67719 1.71137 1.75442 1.85536 1.90203 Alpha virt. eigenvalues -- 1.91175 1.94116 1.98932 1.99925 2.01706 Alpha virt. eigenvalues -- 2.08911 2.13621 2.20154 2.23352 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35736 2.41831 2.46361 2.51929 Alpha virt. eigenvalues -- 2.59875 2.61727 2.78456 2.78809 2.85138 Alpha virt. eigenvalues -- 2.93633 4.10563 4.12834 4.18609 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007044 0.368718 0.365376 0.685013 -0.047490 -0.032350 2 H 0.368718 0.574900 -0.043781 -0.035268 0.006120 -0.012405 3 H 0.365376 -0.043781 0.568445 -0.024692 -0.008204 0.004903 4 C 0.685013 -0.035268 -0.024692 4.770354 0.367100 0.388337 5 H -0.047490 0.006120 -0.008204 0.367100 0.610167 -0.056902 6 C -0.032350 -0.012405 0.004903 0.388337 -0.056902 5.054568 7 H 0.000819 0.000154 -0.000207 -0.032388 -0.001960 0.363118 8 H -0.006769 0.007086 0.000054 -0.037934 0.005400 0.367803 9 C -0.001595 0.000191 -0.000103 -0.041044 -0.002106 0.351918 10 H 0.000082 0.000020 0.000005 -0.002063 0.004041 -0.038441 11 H 0.001651 0.000066 -0.000051 0.000498 -0.000168 -0.043990 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041044 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000819 -0.006769 -0.001595 0.000082 0.001651 -0.000045 2 H 0.000154 0.007086 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032388 -0.037934 -0.041044 -0.002063 0.000498 0.003961 5 H -0.001960 0.005400 -0.002106 0.004041 -0.000168 0.000030 6 C 0.363118 0.367803 0.351918 -0.038441 -0.043990 -0.041044 7 H 0.596236 -0.035496 -0.043990 -0.004589 0.006298 0.000498 8 H -0.035496 0.597673 -0.038441 0.005349 -0.004589 -0.002063 9 C -0.043990 -0.038441 5.054568 0.367803 0.363118 0.388337 10 H -0.004589 0.005349 0.367803 0.597673 -0.035496 -0.037934 11 H 0.006298 -0.004589 0.363118 -0.035496 0.596236 -0.032388 12 C 0.000498 -0.002063 0.388337 -0.037934 -0.032388 4.770354 13 H -0.000168 0.004041 -0.056902 0.005400 -0.001960 0.367100 14 C 0.001651 0.000082 -0.032350 -0.006769 0.000819 0.685013 15 H 0.000066 0.000020 -0.012405 0.007086 0.000154 -0.035268 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024692 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004041 0.000082 0.000020 0.000005 9 C -0.056902 -0.032350 -0.012405 0.004903 10 H 0.005400 -0.006769 0.007086 0.000054 11 H -0.001960 0.000819 0.000154 -0.000207 12 C 0.367100 0.685013 -0.035268 -0.024692 13 H 0.610167 -0.047490 0.006120 -0.008204 14 C -0.047490 5.007044 0.368718 0.365376 15 H 0.006120 0.368718 0.574900 -0.043781 16 H -0.008204 0.365376 -0.043781 0.568445 Mulliken charges: 1 1 C -0.340454 2 H 0.134208 3 H 0.138253 4 C -0.041852 5 H 0.123964 6 C -0.301905 7 H 0.150008 8 H 0.137778 9 C -0.301905 10 H 0.137778 11 H 0.150008 12 C -0.041852 13 H 0.123964 14 C -0.340454 15 H 0.134208 16 H 0.138253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067993 4 C 0.082112 6 C -0.014119 9 C -0.014119 12 C 0.082112 14 C -0.067993 Electronic spatial extent (au): = 926.2632 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= -36.4798 ZZ= -39.8488 XY= -0.4732 XZ= 1.0547 YZ= 1.7146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1497 YY= 1.7594 ZZ= -1.6097 XY= -0.4732 XZ= 1.0547 YZ= 1.7146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.9164 YYYY= -101.4770 ZZZZ= -85.6059 XXXY= -11.4199 XXXZ= 24.2270 YYYX= 5.3488 YYYZ= 0.2448 ZZZX= 0.4078 ZZZY= -3.5787 XXYY= -189.5274 XXZZ= -213.1803 YYZZ= -32.0583 XXYZ= 8.2781 YYXZ= 0.6817 ZZXY= 2.1534 N-N= 2.114857700739D+02 E-N=-9.649382202205D+02 KE= 2.322231516566D+02 Symmetry AG KE= 1.176806882300D+02 Symmetry AU KE= 1.145424634266D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RB3LYP|6-31G(d)|C6H10|DSB113|03-Ma r-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-3.0007321525,-0.1180113739,-0.20120296 31|H,-3.0492456186,-1.1346970545,-0.5870125465|H,-3.9182976829,0.46254 4779,-0.2487983704|C,-1.8752846802,0.3844076936,0.3078431631|H,-1.8754 285429,1.4103418293,0.6815234594|C,-0.5631897772,-0.3449215532,0.40374 26379|H,-0.2458401982,-0.4031107126,1.4550554439|H,-0.6869756456,-1.37 85442227,0.0547036347|C,0.5631897772,0.3449215532,-0.4037426379|H,0.68 69756456,1.3785442227,-0.0547036347|H,0.2458401982,0.4031107126,-1.455 0554439|C,1.8752846802,-0.3844076936,-0.3078431631|H,1.8754285429,-1.4 103418293,-0.6815234594|C,3.0007321525,0.1180113739,0.2012029631|H,3.0 492456186,1.1346970545,0.5870125465|H,3.9182976829,-0.462544779,0.2487 983704||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=2.752 e-009|RMSF=9.329e-006|Dipole=0.,0.,0.|Quadrupole=-0.1113049,1.3080635, -1.1967586,-0.3517905,0.7841255,1.2747877|PG=CI [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:48:01 2016.