Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5476. 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 01-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -6.96985 0.05322 0.31583 H -6.48182 -0.89899 0.32047 H -7.95729 0.15027 0.71639 C -6.33732 1.13632 -0.19738 H -5.34989 1.03926 -0.59794 C -7.03972 2.50679 -0.20407 H -7.70903 2.5686 0.62845 H -7.59092 2.62063 -1.11408 C -5.98547 3.62445 -0.09923 H -5.31615 3.56265 -0.93176 H -6.4735 4.57667 -0.10388 C -5.19215 3.4606 1.21049 H -5.04619 2.48686 1.62933 C -4.67888 4.5497 1.83258 H -4.12768 4.43586 2.74259 H -4.82483 5.52344 1.41374 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) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 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) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -6.969848 0.053221 0.315826 2 1 0 -6.481822 -0.898992 0.320470 3 1 0 -7.957285 0.150274 0.716386 4 6 0 -6.337323 1.136316 -0.197384 5 1 0 -5.349886 1.039263 -0.597944 6 6 0 -7.039717 2.506790 -0.204069 7 1 0 -7.709034 2.568600 0.628454 8 1 0 -7.590922 2.620634 -1.114076 9 6 0 -5.985470 3.624455 -0.099235 10 1 0 -5.316152 3.562645 -0.931757 11 1 0 -6.473496 4.576667 -0.103880 12 6 0 -5.192146 3.460604 1.210495 13 1 0 -5.046194 2.486863 1.629332 14 6 0 -4.678877 4.549700 1.832581 15 1 0 -4.127675 4.435857 2.742590 16 1 0 -4.824828 5.523442 1.413741 --------------------------------------------------------------------- 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 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691219 2.432624 2.148263 3.067328 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.075197 4.778395 4.619116 2.732978 2.545589 11 H 4.569911 5.492084 4.739981 3.444314 3.744306 12 C 3.946000 4.632654 4.341477 2.948875 3.026256 13 H 3.368733 3.903609 3.842860 2.613022 2.673674 14 C 5.269480 5.935094 5.599000 4.303765 4.322138 15 H 5.759742 6.314212 6.094065 4.940947 4.918314 16 H 5.977445 6.722241 6.258556 4.912254 4.942714 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 2.790944 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.569910 4.558766 5.492083 3.490808 3.959268 16 H 4.077159 4.203143 4.739982 2.691159 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432625 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577954 -0.717780 -0.185248 2 1 0 3.168576 -1.437210 0.342471 3 1 0 2.804579 -0.483615 -1.204418 4 6 0 1.542877 -0.103170 0.437197 5 1 0 1.316252 -0.337335 1.456368 6 6 0 0.692824 0.932272 -0.322322 7 1 0 0.677895 0.686650 -1.363642 8 1 0 1.116232 1.906204 -0.191628 9 6 0 -0.745134 0.919490 0.228780 10 1 0 -0.730205 1.165111 1.270100 11 1 0 -1.335756 1.638920 -0.298938 12 6 0 -1.354526 -0.482245 0.040679 13 1 0 -0.723152 -1.346037 0.052129 14 6 0 -2.690451 -0.621743 -0.139352 15 1 0 -3.113859 -1.595675 -0.270049 16 1 0 -3.321825 0.242049 -0.150799 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949559 1.7598772 1.5583797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8553163747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=4722697. 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(RHF) = -231.680690657 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214323 0.393950 0.400032 0.537397 -0.038507 -0.084069 2 H 0.393950 0.464194 -0.018763 -0.051294 -0.001271 0.002611 3 H 0.400032 -0.018763 0.461016 -0.054026 0.001957 -0.001363 4 C 0.537397 -0.051294 -0.054026 5.307826 0.397992 0.272556 5 H -0.038507 -0.001271 0.001957 0.397992 0.443255 -0.032774 6 C -0.084069 0.002611 -0.001363 0.272556 -0.032774 5.446335 7 H -0.000018 0.000058 0.001619 -0.046859 0.001736 0.389456 8 H -0.001143 -0.000058 0.000254 -0.046075 0.001007 0.387249 9 C 0.002681 -0.000076 0.000019 -0.088569 -0.002099 0.248611 10 H 0.000031 0.000001 0.000002 -0.002003 0.001851 -0.046765 11 H -0.000063 0.000001 0.000001 0.003823 0.000029 -0.039105 12 C -0.000387 -0.000002 -0.000002 -0.005981 0.000127 -0.089802 13 H 0.000844 0.000027 0.000012 0.004838 0.000157 -0.004335 14 C 0.000012 0.000000 0.000000 0.000104 -0.000025 0.002707 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000004 7 8 9 10 11 12 1 C -0.000018 -0.001143 0.002681 0.000031 -0.000063 -0.000387 2 H 0.000058 -0.000058 -0.000076 0.000001 0.000001 -0.000002 3 H 0.001619 0.000254 0.000019 0.000002 0.000001 -0.000002 4 C -0.046859 -0.046075 -0.088569 -0.002003 0.003823 -0.005981 5 H 0.001736 0.001007 -0.002099 0.001851 0.000029 0.000127 6 C 0.389456 0.387249 0.248611 -0.046765 -0.039105 -0.089802 7 H 0.484241 -0.021378 -0.042144 0.003274 -0.001289 -0.000067 8 H -0.021378 0.490427 -0.042987 -0.001435 -0.001541 0.004117 9 C -0.042144 -0.042987 5.448924 0.384550 0.395193 0.270990 10 H 0.003274 -0.001435 0.384550 0.502964 -0.021844 -0.048435 11 H -0.001289 -0.001541 0.395193 -0.021844 0.480606 -0.045176 12 C -0.000067 0.004117 0.270990 -0.048435 -0.045176 5.311986 13 H 0.000496 0.000094 -0.031507 0.001099 0.001549 0.394423 14 C 0.000188 -0.000049 -0.084349 -0.001252 -0.000328 0.538754 15 H -0.000003 0.000000 0.002630 -0.000062 0.000062 -0.051284 16 H 0.000009 0.000000 -0.001385 0.000284 0.001607 -0.054627 13 14 15 16 1 C 0.000844 0.000012 0.000000 0.000000 2 H 0.000027 0.000000 0.000000 0.000000 3 H 0.000012 0.000000 0.000000 0.000000 4 C 0.004838 0.000104 0.000000 -0.000002 5 H 0.000157 -0.000025 0.000000 0.000000 6 C -0.004335 0.002707 -0.000074 0.000004 7 H 0.000496 0.000188 -0.000003 0.000009 8 H 0.000094 -0.000049 0.000000 0.000000 9 C -0.031507 -0.084349 0.002630 -0.001385 10 H 0.001099 -0.001252 -0.000062 0.000284 11 H 0.001549 -0.000328 0.000062 0.001607 12 C 0.394423 0.538754 -0.051284 -0.054627 13 H 0.428356 -0.036862 -0.001150 0.001878 14 C -0.036862 5.212627 0.394393 0.400392 15 H -0.001150 0.394393 0.465251 -0.019057 16 H 0.001878 0.400392 -0.019057 0.465645 Mulliken charges: 1 1 C -0.425081 2 H 0.210623 3 H 0.209243 4 C -0.229727 5 H 0.226565 6 C -0.451244 7 H 0.230682 8 H 0.231518 9 C -0.460480 10 H 0.227743 11 H 0.226477 12 C -0.224634 13 H 0.240081 14 C -0.426312 15 H 0.209293 16 H 0.205252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005215 4 C -0.003161 6 C 0.010957 9 C -0.006260 12 C 0.015448 14 C -0.011767 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2915 YYYY= -187.2898 ZZZZ= -79.2651 XXXY= -20.4575 XXXZ= -1.5537 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553163747D+02 E-N=-9.698064470309D+02 KE= 2.311302371964D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032003802 0.038294598 -0.021378586 2 1 -0.003600629 -0.004253107 0.001718888 3 1 -0.001668841 -0.004269025 0.002502239 4 6 -0.045981215 -0.031757046 0.023339898 5 1 0.002240883 0.003348293 -0.003307106 6 6 0.028182668 -0.010226275 -0.005841840 7 1 -0.007172998 -0.000400425 0.005704955 8 1 -0.007085121 0.000856378 -0.009018905 9 6 0.000014656 -0.017951246 0.024373093 10 1 0.006051334 0.000106966 -0.009582719 11 1 -0.000949067 0.009912777 -0.001038289 12 6 0.013606182 0.058034778 0.009284131 13 1 -0.001523679 -0.003250973 -0.002603480 14 6 -0.018082552 -0.047544257 -0.019160780 15 1 0.002094759 0.004947174 0.001845353 16 1 0.001869818 0.004151390 0.003163148 ------------------------------------------------------------------- Cartesian Forces: Max 0.058034778 RMS 0.018070891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770008 RMS 0.009151992 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=-1.56859244D-02 EMin= 2.36824042D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654495 RMS(Int)= 0.00205097 Iteration 2 RMS(Cart)= 0.00267762 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R2 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R3 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R4 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R5 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R6 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R7 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R8 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R9 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R10 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R11 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R12 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R13 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A2 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A3 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A4 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A5 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A6 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A7 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A8 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A9 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A10 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A11 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A12 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A13 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A14 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A15 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A16 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A17 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A18 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A19 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A20 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D2 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D3 3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 D4 0.00000 -0.00084 0.00000 -0.02208 -0.02217 -0.02218 D5 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D6 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D7 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D8 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D9 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D10 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D11 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D12 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D13 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D14 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D15 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D16 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D17 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D18 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D19 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D20 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D21 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D22 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D23 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D24 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D25 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D26 3.14159 0.00024 0.00000 0.00528 0.00526 -3.13634 D27 0.00000 0.00039 0.00000 0.00887 0.00886 0.00885 D28 0.00000 0.00031 0.00000 0.00767 0.00768 0.00768 D29 3.14159 0.00046 0.00000 0.01126 0.01128 -3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.174691 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990084 0.023568 0.290558 2 1 0 -6.531313 -0.944920 0.238159 3 1 0 -7.946377 0.098519 0.771072 4 6 0 -6.403439 1.085826 -0.214565 5 1 0 -5.442329 0.984947 -0.683362 6 6 0 -7.014866 2.481931 -0.195294 7 1 0 -7.700365 2.553768 0.638950 8 1 0 -7.579022 2.617412 -1.112803 9 6 0 -5.947809 3.606986 -0.075864 10 1 0 -5.264836 3.532123 -0.916025 11 1 0 -6.430206 4.575241 -0.118979 12 6 0 -5.163363 3.537581 1.228808 13 1 0 -5.005375 2.563503 1.648534 14 6 0 -4.686719 4.595284 1.846745 15 1 0 -4.134889 4.502633 2.762169 16 1 0 -4.839684 5.581936 1.453427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072933 0.000000 3 H 1.072850 1.837163 0.000000 4 C 1.314419 2.084524 2.080124 0.000000 5 H 2.065991 2.399890 3.028431 1.074095 0.000000 6 C 2.506037 3.487838 2.735367 1.524246 2.225320 7 H 2.650997 3.710543 2.471077 2.136669 3.050973 8 H 3.007374 3.951328 3.166821 2.129456 2.723016 9 C 3.749866 4.599884 4.125642 2.565752 2.738550 10 H 4.091734 4.793747 4.671894 2.787979 2.563931 11 H 4.604228 5.532626 4.809575 3.490827 3.766251 12 C 4.070076 4.790145 4.447678 3.103581 3.201587 13 H 3.497777 4.077582 3.936442 2.758487 2.849651 14 C 5.350496 6.056727 5.657150 4.417286 4.472910 15 H 5.858586 6.464465 6.155333 5.067724 5.094624 16 H 6.072227 6.851155 6.339165 5.044058 5.105032 6 7 8 9 10 6 C 0.000000 7 H 1.082142 0.000000 8 H 1.085564 1.757104 0.000000 9 C 1.555193 2.166029 2.171488 0.000000 10 H 2.164477 3.050725 2.496172 1.085324 0.000000 11 H 2.174764 2.504819 2.478016 1.082628 1.755410 12 C 2.563304 2.784277 3.487874 1.523922 2.147239 13 H 2.728445 2.877903 3.775123 2.224992 2.753636 14 C 3.749194 3.835182 4.586537 2.502699 3.016195 15 H 4.596096 4.584622 5.516478 3.484723 3.968348 16 H 4.130342 4.244605 4.783086 2.732599 3.161770 11 12 13 14 15 11 H 0.000000 12 C 2.120886 0.000000 13 H 3.033371 1.072362 0.000000 14 C 2.627588 1.314447 2.066147 0.000000 15 H 3.684395 2.083334 2.399615 1.072894 0.000000 16 H 2.452683 2.081972 3.029267 1.073116 1.836964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618113 -0.713524 -0.168870 2 1 0 3.253799 -1.371678 0.391416 3 1 0 2.821170 -0.593197 -1.215434 4 6 0 1.621898 -0.074758 0.403171 5 1 0 1.435030 -0.218938 1.451013 6 6 0 0.701315 0.892582 -0.331747 7 1 0 0.679512 0.628337 -1.380904 8 1 0 1.116776 1.891316 -0.240247 9 6 0 -0.750654 0.885693 0.225357 10 1 0 -0.723357 1.153908 1.276662 11 1 0 -1.346225 1.624615 -0.295577 12 6 0 -1.437901 -0.464320 0.059534 13 1 0 -0.813335 -1.334994 0.102020 14 6 0 -2.731095 -0.602340 -0.131178 15 1 0 -3.176761 -1.572362 -0.238609 16 1 0 -3.376671 0.252989 -0.187940 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975005 1.6844121 1.5098505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3570851141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 -0.002033 0.001162 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722599. 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(RHF) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001775482 0.000447352 0.000441247 2 1 -0.001874615 -0.000998689 0.000769600 3 1 -0.001009521 -0.002805979 0.001357881 4 6 -0.001449068 0.006077104 0.001174658 5 1 0.001143553 0.001358480 -0.002587651 6 6 0.007271551 -0.001873285 0.001076687 7 1 -0.002475654 0.000736581 -0.000296866 8 1 0.000026102 0.002564279 -0.000146886 9 6 -0.000430298 -0.005299937 0.006228831 10 1 0.000468088 -0.000199203 -0.000804286 11 1 -0.001227945 0.000294459 -0.003832833 12 6 -0.003608721 -0.000299525 -0.004966806 13 1 0.000392823 -0.003064207 -0.001035565 14 6 -0.000777995 -0.001530205 0.000696148 15 1 0.000553280 0.002270980 0.000052646 16 1 0.001222941 0.002321796 0.001873195 ------------------------------------------------------------------- Cartesian Forces: Max 0.007271551 RMS 0.002468565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458588 RMS 0.002010560 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714414D-03 EMin= 2.33992092D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213018 RMS(Int)= 0.00671694 Iteration 2 RMS(Cart)= 0.00896402 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R2 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R3 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R4 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R5 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R6 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R7 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R8 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R9 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R10 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R11 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R12 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R13 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R14 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R15 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 A1 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A2 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A3 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A4 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A5 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A6 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A7 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A8 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A9 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A10 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A11 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A12 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A13 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A14 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A15 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A16 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A17 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A18 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A19 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A20 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A22 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A23 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D2 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D3 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 D4 -0.02218 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D5 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27640 D6 -1.59625 -0.00162 -0.00100 -0.18062 -0.18174 -1.77799 D7 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D8 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D9 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D10 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D11 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D12 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D13 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D14 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D15 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D16 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D17 -1.07436 -0.00046 -0.00107 -0.03523 -0.03633 -1.11068 D18 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D19 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D20 0.55200 0.00098 0.00111 0.12474 0.12585 0.67785 D21 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D22 -1.56580 0.00118 0.00020 0.13340 0.13358 -1.43222 D23 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 D24 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D25 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D26 -3.13634 0.00033 0.00021 0.01452 0.01477 -3.12156 D27 0.00885 0.00019 0.00035 0.00998 0.01038 0.01923 D28 0.00768 0.00014 0.00030 0.00196 0.00221 0.00989 D29 -3.13032 0.00001 0.00044 -0.00257 -0.00218 -3.13250 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.480491 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.934804 0.078231 0.386189 2 1 0 -6.507238 -0.902853 0.304905 3 1 0 -7.794039 0.172168 1.025337 4 6 0 -6.435227 1.107611 -0.261689 5 1 0 -5.566414 0.975041 -0.884859 6 6 0 -7.009535 2.509006 -0.235759 7 1 0 -7.704182 2.607165 0.592235 8 1 0 -7.565185 2.679429 -1.155031 9 6 0 -5.914124 3.590994 -0.114660 10 1 0 -5.214972 3.474334 -0.940146 11 1 0 -6.368782 4.571746 -0.209401 12 6 0 -5.166929 3.504308 1.200332 13 1 0 -4.962139 2.508621 1.553356 14 6 0 -4.762434 4.542000 1.899080 15 1 0 -4.219690 4.426779 2.817900 16 1 0 -4.954981 5.551758 1.583740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073287 0.000000 3 H 1.074998 1.824979 0.000000 4 C 1.314894 2.090019 2.092334 0.000000 5 H 2.071792 2.413954 3.042330 1.077382 0.000000 6 C 2.510193 3.490759 2.768866 1.514731 2.203855 7 H 2.651397 3.719605 2.474846 2.141984 3.068499 8 H 3.088521 4.010412 3.330575 2.132012 2.640647 9 C 3.692172 4.552195 4.064732 2.541723 2.749058 10 H 4.031190 4.730736 4.628067 2.747854 2.524486 11 H 4.568017 5.500447 4.786671 3.465167 3.746508 12 C 3.940331 4.692684 4.246821 3.080624 3.302242 13 H 3.340730 3.947671 3.709107 2.725290 2.943112 14 C 5.189726 5.935668 5.389758 4.388871 4.595639 15 H 5.674057 6.320838 5.838747 5.040769 5.238185 16 H 5.942501 6.760690 6.108359 5.034599 5.235855 6 7 8 9 10 6 C 0.000000 7 H 1.085239 0.000000 8 H 1.087590 1.754275 0.000000 9 C 1.544437 2.161464 2.153909 0.000000 10 H 2.156032 3.048989 2.490291 1.088049 0.000000 11 H 2.160129 2.507088 2.430321 1.085156 1.752022 12 C 2.539327 2.759040 3.461184 1.514933 2.141227 13 H 2.718963 2.907277 3.760370 2.204560 2.685903 14 C 3.706759 3.755703 4.544467 2.507181 3.066905 15 H 4.559157 4.517328 5.479940 3.488489 4.002580 16 H 4.097574 4.148712 4.750190 2.765704 3.279221 11 12 13 14 15 11 H 0.000000 12 C 2.138043 0.000000 13 H 3.056541 1.076084 0.000000 14 C 2.650836 1.314789 2.072207 0.000000 15 H 3.715395 2.089196 2.414464 1.073348 0.000000 16 H 2.484877 2.093795 3.043298 1.075233 1.824659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513846 -0.800935 -0.159492 2 1 0 3.187918 -1.387243 0.435331 3 1 0 2.597533 -0.913601 -1.225289 4 6 0 1.635336 0.011061 0.386243 5 1 0 1.575187 0.088585 1.459148 6 6 0 0.685627 0.904324 -0.384824 7 1 0 0.635443 0.582122 -1.419913 8 1 0 1.070852 1.921346 -0.373787 9 6 0 -0.736260 0.909733 0.218081 10 1 0 -0.673133 1.219137 1.259299 11 1 0 -1.342492 1.643400 -0.303244 12 6 0 -1.399992 -0.449277 0.131060 13 1 0 -0.756691 -1.292736 0.311887 14 6 0 -2.673402 -0.642772 -0.132867 15 1 0 -3.099712 -1.627286 -0.165565 16 1 0 -3.345828 0.173470 -0.327074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131791 1.7603036 1.5571542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2941336655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 -0.004285 0.000795 Ang= 3.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722782. 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(RHF) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080639 -0.001213908 0.002052547 2 1 0.000282040 -0.000013304 0.000408803 3 1 0.000041747 -0.000082429 -0.000418989 4 6 -0.000565957 0.002749411 -0.002088621 5 1 -0.000716884 -0.000204438 -0.000913423 6 6 -0.000695416 -0.001668123 0.001437705 7 1 -0.000318887 -0.000285281 -0.001010196 8 1 0.000542603 -0.000170593 0.000120294 9 6 0.000671232 0.001218334 0.002013747 10 1 -0.000020428 -0.000412007 0.000520598 11 1 0.001129280 -0.000101448 -0.000603743 12 6 -0.000537904 -0.001467563 -0.002480158 13 1 0.000572964 0.000217798 -0.000590694 14 6 -0.000211761 0.001564249 0.001247356 15 1 -0.000203933 0.000063684 0.000233097 16 1 0.000111940 -0.000194382 0.000071678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749411 RMS 0.001002435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939205 RMS 0.000593402 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= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422299D-03 EMin= 1.53720260D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176017 RMS(Int)= 0.02448761 Iteration 2 RMS(Cart)= 0.04413518 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R2 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R3 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R4 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R5 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R6 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R7 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R8 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R9 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R10 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R11 2.86281 -0.00146 -0.01095 -0.00214 -0.01310 2.84971 R12 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R13 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R14 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R15 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 A1 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A2 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A3 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A4 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A5 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A6 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A7 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A8 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A9 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A10 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A11 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A12 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A13 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A14 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A15 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A16 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A17 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A18 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A19 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A20 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A22 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A23 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 -0.01237 0.00025 -0.00306 0.00577 0.00270 -0.00967 D2 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D3 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 D4 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D5 0.27640 -0.00101 -0.11522 -0.17368 -0.28886 -0.01246 D6 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D7 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D8 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D9 1.33827 -0.00045 -0.12503 -0.13012 -0.25519 1.08308 D10 -0.76254 -0.00064 -0.11663 -0.13527 -0.25189 -1.01444 D11 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D12 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D13 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D14 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D15 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D16 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D17 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D18 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D19 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D20 0.67785 0.00038 0.08114 0.11224 0.19338 0.87123 D21 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D22 -1.43222 0.00032 0.08612 0.11017 0.19630 -1.23592 D23 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D24 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D25 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D26 -3.12156 -0.00037 0.00952 -0.03086 -0.02133 3.14029 D27 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D28 0.00989 -0.00014 0.00143 -0.00117 0.00026 0.01015 D29 -3.13250 0.00007 -0.00140 0.01085 0.00945 -3.12305 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.569644 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.847062 0.171435 0.502641 2 1 0 -6.464480 -0.827729 0.413230 3 1 0 -7.515406 0.344714 1.326780 4 6 0 -6.512601 1.125310 -0.341762 5 1 0 -5.827576 0.911073 -1.146661 6 6 0 -7.007805 2.548259 -0.291757 7 1 0 -7.695617 2.678842 0.537426 8 1 0 -7.558372 2.759628 -1.205647 9 6 0 -5.849514 3.564332 -0.166732 10 1 0 -5.138670 3.387387 -0.971741 11 1 0 -6.236050 4.569510 -0.299738 12 6 0 -5.140552 3.453088 1.159568 13 1 0 -4.844550 2.455224 1.435193 14 6 0 -4.885963 4.460976 1.967924 15 1 0 -4.377496 4.324103 2.903658 16 1 0 -5.178962 5.470187 1.739149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073635 0.000000 3 H 1.075134 1.820341 0.000000 4 C 1.317102 2.094443 2.097374 0.000000 5 H 2.075238 2.421227 3.047530 1.078434 0.000000 6 C 2.511215 3.491347 2.780815 1.507485 2.191843 7 H 2.647328 3.718489 2.470568 2.141485 3.074204 8 H 3.181659 4.084911 3.499549 2.123895 2.533039 9 C 3.599293 4.472666 3.920677 2.533604 2.828520 10 H 3.928709 4.630672 4.493321 2.720579 2.576299 11 H 4.512229 5.448917 4.704382 3.455540 3.777338 12 C 3.756724 4.542599 3.915339 3.091126 3.500362 13 H 3.177326 3.800837 3.405800 2.776442 3.164919 14 C 4.938939 5.734038 4.926322 4.371186 4.815504 15 H 5.395210 6.090904 5.307406 5.032266 5.491502 16 H 5.691070 6.563107 5.647964 4.998674 5.434530 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.087656 1.750333 0.000000 9 C 1.545856 2.165185 2.155711 0.000000 10 H 2.158744 3.052474 2.510727 1.088416 0.000000 11 H 2.163590 2.530969 2.417619 1.085119 1.747354 12 C 2.532132 2.741327 3.452678 1.508003 2.132323 13 H 2.769600 2.997427 3.798885 2.192312 2.597838 14 C 3.642370 3.621668 4.484185 2.507819 3.139759 15 H 4.503646 4.394982 5.426965 3.488751 4.059008 16 H 4.000863 3.945795 4.656237 2.777464 3.418860 11 12 13 14 15 11 H 0.000000 12 C 2.139179 0.000000 13 H 3.068625 1.076716 0.000000 14 C 2.641365 1.316849 2.075706 0.000000 15 H 3.711630 2.093507 2.422238 1.073718 0.000000 16 H 2.466924 2.099066 3.048643 1.075497 1.819873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341276 -0.931284 -0.137958 2 1 0 3.055420 -1.462958 0.462052 3 1 0 2.193785 -1.308264 -1.133972 4 6 0 1.683550 0.113375 0.321218 5 1 0 1.852134 0.449559 1.331950 6 6 0 0.672067 0.917930 -0.454736 7 1 0 0.566992 0.522334 -1.459795 8 1 0 1.032667 1.940090 -0.545037 9 6 0 -0.709620 0.941013 0.238144 10 1 0 -0.583207 1.287161 1.262278 11 1 0 -1.351787 1.658311 -0.262444 12 6 0 -1.360431 -0.419296 0.247030 13 1 0 -0.735112 -1.220755 0.601937 14 6 0 -2.590822 -0.671635 -0.148639 15 1 0 -3.004165 -1.662239 -0.121756 16 1 0 -3.242848 0.096142 -0.525567 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824849 1.8768839 1.6236151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2632379050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 -0.007906 0.005793 Ang= 4.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722958. 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(RHF) = -231.692401984 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459456 0.000055827 0.000896815 2 1 0.000439899 0.000293644 -0.000670649 3 1 -0.000301856 0.000872685 -0.000958824 4 6 0.001205785 -0.001440955 -0.000126681 5 1 -0.000960288 -0.000668617 0.000304344 6 6 -0.004403398 -0.000650398 0.000378170 7 1 0.000906123 -0.000186715 -0.000184725 8 1 0.000709592 0.000198830 -0.000010604 9 6 0.002012847 0.002948177 -0.001204467 10 1 -0.000478105 -0.000770640 0.000227317 11 1 0.000346860 -0.000177877 0.000781965 12 6 0.000239600 -0.000669228 0.001605003 13 1 0.000708633 0.001222840 -0.000070860 14 6 -0.001057830 0.000449353 0.000333727 15 1 0.000100244 -0.000813499 -0.000286656 16 1 0.000072439 -0.000663426 -0.001013874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403398 RMS 0.001065485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490052 RMS 0.000663719 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= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68996110D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367996 RMS(Int)= 0.00379631 Iteration 2 RMS(Cart)= 0.00510212 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R2 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R3 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R4 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R5 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R6 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R7 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R8 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R9 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R10 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R11 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R12 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R13 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R14 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R15 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 A1 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A2 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A3 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A4 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A5 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A6 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A7 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A8 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A9 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A10 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A11 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A12 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A13 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A14 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A15 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A16 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A17 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A18 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A19 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A20 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A22 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A23 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D2 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13068 D3 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 D4 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D5 -0.01246 0.00021 -0.08263 -0.00355 -0.08616 -0.09862 D6 -2.06261 -0.00034 -0.08142 -0.01585 -0.09726 -2.15987 D7 2.12306 -0.00014 -0.08048 -0.01250 -0.09296 2.03011 D8 3.13323 0.00008 -0.07421 -0.02470 -0.09893 3.03431 D9 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D10 -1.01444 -0.00027 -0.07206 -0.03365 -0.10572 -1.12016 D11 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D12 2.97907 0.00033 -0.01598 -0.00480 -0.02079 2.95829 D13 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D14 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D15 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D16 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D17 -1.15489 -0.00002 -0.01265 -0.01389 -0.02653 -1.18142 D18 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D19 3.01577 -0.00024 -0.01085 -0.01815 -0.02900 2.98677 D20 0.87123 0.00029 0.05532 0.11415 0.16948 1.04071 D21 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D22 -1.23592 0.00051 0.05616 0.11470 0.17087 -1.06505 D23 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 D24 2.99987 0.00025 0.05785 0.10580 0.16367 -3.11964 D25 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01858 D26 3.14029 0.00016 -0.00610 0.01782 0.01169 -3.13121 D27 0.00708 -0.00029 -0.00348 -0.00624 -0.00974 -0.00266 D28 0.01015 0.00001 0.00008 -0.00338 -0.00328 0.00687 D29 -3.12305 -0.00044 0.00270 -0.02744 -0.02471 3.13542 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.330886 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.817312 0.212790 0.543514 2 1 0 -6.474737 -0.799680 0.443200 3 1 0 -7.405798 0.430684 1.415889 4 6 0 -6.547666 1.130885 -0.360219 5 1 0 -5.965584 0.869035 -1.228456 6 6 0 -7.001484 2.568317 -0.301051 7 1 0 -7.666389 2.720039 0.541589 8 1 0 -7.556550 2.802652 -1.205898 9 6 0 -5.804801 3.547939 -0.192751 10 1 0 -5.101831 3.329835 -0.993855 11 1 0 -6.157183 4.563076 -0.339410 12 6 0 -5.105849 3.435595 1.138520 13 1 0 -4.700869 2.465535 1.365682 14 6 0 -4.968214 4.421868 1.998614 15 1 0 -4.452350 4.291410 2.931055 16 1 0 -5.354060 5.406358 1.805107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073553 0.000000 3 H 1.074630 1.823950 0.000000 4 C 1.316184 2.092339 2.093138 0.000000 5 H 2.072673 2.416253 3.042848 1.077600 0.000000 6 C 2.509126 3.489237 2.771430 1.508529 2.195616 7 H 2.647118 3.717275 2.464438 2.142477 3.074413 8 H 3.211588 4.106901 3.538746 2.127868 2.504108 9 C 3.562370 4.444663 3.855929 2.534174 2.876641 10 H 3.875867 4.582891 4.418168 2.706901 2.618520 11 H 4.487796 5.428855 4.660126 3.454395 3.804347 12 C 3.697242 4.504983 3.794230 3.104309 3.595685 13 H 3.198460 3.828735 3.385229 2.858441 3.298162 14 C 4.822117 5.652742 4.712848 4.346186 4.902179 15 H 5.284745 6.016533 5.091541 5.021130 5.595004 16 H 5.541287 6.451791 5.396151 4.938926 5.492155 6 7 8 9 10 6 C 0.000000 7 H 1.084048 0.000000 8 H 1.087087 1.752883 0.000000 9 C 1.550303 2.165683 2.156511 0.000000 10 H 2.160688 3.050639 2.519628 1.087890 0.000000 11 H 2.166422 2.539813 2.410004 1.084521 1.750129 12 C 2.533371 2.724832 3.450050 1.507792 2.135000 13 H 2.842779 3.088399 3.857665 2.195217 2.544642 14 C 3.585847 3.507034 4.426086 2.503141 3.188302 15 H 4.462471 4.302185 5.382084 3.484256 4.092844 16 H 3.899280 3.762931 4.549329 2.765560 3.494246 11 12 13 14 15 11 H 0.000000 12 C 2.135602 0.000000 13 H 3.070483 1.075466 0.000000 14 C 2.626775 1.315843 2.073479 0.000000 15 H 3.698134 2.091091 2.417845 1.073583 0.000000 16 H 2.440304 2.095198 3.044370 1.074961 1.823169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271285 -0.974996 -0.128619 2 1 0 3.017925 -1.478312 0.455949 3 1 0 2.025773 -1.423985 -1.073586 4 6 0 1.702283 0.139138 0.280382 5 1 0 1.986005 0.565325 1.228584 6 6 0 0.657894 0.913338 -0.484815 7 1 0 0.509915 0.478887 -1.466912 8 1 0 1.004409 1.934238 -0.624279 9 6 0 -0.697189 0.954245 0.267192 10 1 0 -0.523452 1.311400 1.279991 11 1 0 -1.355933 1.666141 -0.218037 12 6 0 -1.354307 -0.401998 0.314499 13 1 0 -0.783233 -1.173834 0.799029 14 6 0 -2.541362 -0.677658 -0.181841 15 1 0 -2.968844 -1.660085 -0.113460 16 1 0 -3.144194 0.067806 -0.668069 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254179 1.9285764 1.6586717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6819645480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 -0.003379 0.002956 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722958. 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(RHF) = -231.692602748 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968739 -0.000589560 0.000168977 2 1 0.000496209 0.000214704 0.000054572 3 1 0.000389550 0.000361609 0.000068954 4 6 -0.000686980 -0.000571966 -0.001170090 5 1 0.000492633 0.000156903 0.000563253 6 6 -0.001387521 -0.000238334 -0.000054575 7 1 0.000457945 -0.000078345 0.000043458 8 1 0.000178578 -0.000338949 0.000051222 9 6 0.000472371 0.001354995 -0.000341240 10 1 -0.000270344 -0.000068865 0.000402707 11 1 -0.000057171 0.000040575 0.000419614 12 6 0.001725526 -0.000636506 -0.000901878 13 1 -0.000571275 0.000073109 0.000431790 14 6 0.000513536 0.000886410 0.000243112 15 1 -0.000532080 -0.000334276 0.000201005 16 1 -0.000252238 -0.000231504 -0.000180882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725526 RMS 0.000577467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497853 RMS 0.000332426 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74487885D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520209 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014087 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R2 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R3 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R4 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R5 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R6 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R7 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R8 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R9 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R10 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R11 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R12 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R13 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R14 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R15 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 A1 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A2 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A3 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A4 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A5 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A6 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A7 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A8 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A9 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A10 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A11 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A12 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A13 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A14 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A15 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A16 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A17 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A18 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A19 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A20 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A22 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A23 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D2 3.13068 0.00066 0.00288 0.01819 0.02107 -3.13143 D3 -3.12653 -0.00062 -0.00751 -0.01294 -0.02045 3.13621 D4 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D5 -0.09862 -0.00007 0.00739 -0.00381 0.00357 -0.09505 D6 -2.15987 -0.00012 0.01026 -0.01021 0.00005 -2.15982 D7 2.03011 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D8 3.03431 0.00038 0.01184 0.01339 0.02524 3.05954 D9 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D10 -1.12016 0.00018 0.01383 0.00680 0.02063 -1.09952 D11 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D12 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D13 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D14 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D15 -1.18544 0.00004 0.00386 0.01033 0.01419 -1.17126 D16 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D17 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16767 D18 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D19 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D20 1.04071 -0.00041 -0.03195 0.01441 -0.01755 1.02316 D21 -2.10425 0.00014 -0.02753 0.03824 0.01073 -2.09352 D22 -1.06505 -0.00026 -0.03215 0.01673 -0.01544 -1.08049 D23 2.07318 0.00028 -0.02773 0.04056 0.01284 2.08601 D24 -3.11964 -0.00034 -0.03014 0.01150 -0.01865 -3.13829 D25 0.01858 0.00021 -0.02572 0.03533 0.00962 0.02821 D26 -3.13121 -0.00083 -0.00382 -0.02430 -0.02810 3.12388 D27 -0.00266 -0.00012 0.00179 -0.01372 -0.01192 -0.01457 D28 0.00687 -0.00026 0.00081 0.00055 0.00134 0.00821 D29 3.13542 0.00046 0.00641 0.01113 0.01752 -3.13024 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.047357 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.818581 0.220699 0.550835 2 1 0 -6.459132 -0.787255 0.466395 3 1 0 -7.410211 0.445368 1.419222 4 6 0 -6.547803 1.132930 -0.358503 5 1 0 -5.946941 0.871171 -1.213424 6 6 0 -7.004205 2.570916 -0.306224 7 1 0 -7.666893 2.724320 0.537376 8 1 0 -7.558825 2.801357 -1.211984 9 6 0 -5.806924 3.553368 -0.199584 10 1 0 -5.110875 3.341769 -1.007676 11 1 0 -6.162508 4.569238 -0.332502 12 6 0 -5.097018 3.430031 1.125744 13 1 0 -4.702360 2.455683 1.351215 14 6 0 -4.966334 4.408300 1.996202 15 1 0 -4.465104 4.266350 2.934816 16 1 0 -5.356961 5.392095 1.809620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073456 0.000000 3 H 1.074522 1.825319 0.000000 4 C 1.316200 2.091753 2.092079 0.000000 5 H 2.072554 2.415473 3.041922 1.077239 0.000000 6 C 2.508490 3.488747 2.767663 1.509582 2.197715 7 H 2.643469 3.714147 2.457063 2.141841 3.075337 8 H 3.211742 4.111498 3.534970 2.129376 2.514715 9 C 3.562761 4.439585 3.853664 2.536272 2.870829 10 H 3.884108 4.586886 4.423337 2.713882 2.616332 11 H 4.485589 5.423859 4.650979 3.457939 3.807650 12 C 3.687020 4.480581 3.787507 3.095875 3.569572 13 H 3.180275 3.792862 3.373195 2.842265 3.261447 14 C 4.801656 5.618056 4.691510 4.332866 4.875918 15 H 5.252572 5.967259 5.056737 5.000191 5.561563 16 H 5.519439 6.418988 5.370135 4.925378 5.470432 6 7 8 9 10 6 C 0.000000 7 H 1.083674 0.000000 8 H 1.086788 1.754387 0.000000 9 C 1.552439 2.165621 2.158617 0.000000 10 H 2.161237 3.049861 2.515202 1.087323 0.000000 11 H 2.168510 2.534479 2.418386 1.084481 1.751706 12 C 2.534950 2.729188 3.452636 1.508533 2.135289 13 H 2.838815 3.085929 3.853423 2.197716 2.552724 14 C 3.581908 3.500997 4.426706 2.501795 3.190872 15 H 4.452625 4.286844 5.377105 3.483287 4.100624 16 H 3.892205 3.751188 4.548650 2.760486 3.493072 11 12 13 14 15 11 H 0.000000 12 C 2.135309 0.000000 13 H 3.071491 1.075150 0.000000 14 C 2.622899 1.315973 2.073259 0.000000 15 H 3.694360 2.090810 2.417147 1.073489 0.000000 16 H 2.432013 2.094028 3.043214 1.074828 1.824494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.262816 -0.977011 -0.131909 2 1 0 2.992112 -1.496253 0.460393 3 1 0 2.016654 -1.417825 -1.080425 4 6 0 1.698722 0.137952 0.281658 5 1 0 1.967617 0.547086 1.241214 6 6 0 0.658650 0.918990 -0.484545 7 1 0 0.510451 0.484709 -1.466271 8 1 0 1.008353 1.938944 -0.620596 9 6 0 -0.700202 0.961094 0.264998 10 1 0 -0.529129 1.328352 1.274020 11 1 0 -1.362287 1.662969 -0.230092 12 6 0 -1.349923 -0.399057 0.324380 13 1 0 -0.771075 -1.168730 0.802382 14 6 0 -2.529696 -0.685347 -0.183517 15 1 0 -2.943238 -1.674512 -0.129548 16 1 0 -3.131665 0.055534 -0.677465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605443 1.9414714 1.6660453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7723560123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000300 -0.000277 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722985. 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(RHF) = -231.692651966 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088073 -0.000144062 0.000440879 2 1 -0.000170836 -0.000055809 -0.000089073 3 1 -0.000123812 -0.000060096 -0.000113445 4 6 0.000435556 0.000462527 -0.000033796 5 1 -0.000152515 0.000019840 -0.000128421 6 6 -0.000501261 -0.000372235 -0.000024308 7 1 0.000027611 -0.000041937 -0.000000244 8 1 0.000045079 -0.000058767 0.000059082 9 6 0.000975226 0.000259439 -0.000321328 10 1 -0.000164539 0.000105330 -0.000084093 11 1 -0.000014362 -0.000095086 0.000103372 12 6 -0.000810718 -0.000553556 0.000097932 13 1 0.000185354 0.000130459 -0.000139057 14 6 -0.000129357 0.000289655 0.000367753 15 1 0.000185096 0.000088836 -0.000079079 16 1 0.000125406 0.000025460 -0.000056175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975226 RMS 0.000276751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472066 RMS 0.000133907 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= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09067 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85410983D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22125 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419555 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R2 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R3 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R4 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R5 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R6 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R7 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R8 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R9 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R10 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R11 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R12 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R13 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R14 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R15 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 A1 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A2 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A3 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A4 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A5 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A6 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A7 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A8 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A9 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A10 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A11 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A12 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A13 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A14 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A15 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A16 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A17 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A18 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A19 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A20 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A22 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A23 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D2 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D3 3.13621 0.00024 0.00476 0.00044 0.00520 3.14142 D4 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D5 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D6 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D7 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D8 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D9 0.99477 -0.00006 0.01300 -0.00064 0.01235 1.00712 D10 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D11 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D12 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D13 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D14 3.06845 0.00005 0.00035 0.00170 0.00205 3.07050 D15 -1.17126 0.00003 0.00003 0.00203 0.00206 -1.16920 D16 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D17 -1.16767 0.00008 0.00003 0.00267 0.00270 -1.16497 D18 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D19 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D20 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D21 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D22 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D23 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 D24 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D25 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D26 3.12388 0.00031 0.00774 0.00027 0.00801 3.13189 D27 -0.01457 0.00000 0.00355 -0.00059 0.00295 -0.01162 D28 0.00821 0.00007 -0.00031 -0.00114 -0.00144 0.00676 D29 -3.13024 -0.00024 -0.00450 -0.00201 -0.00650 -3.13675 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.042673 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.825999 0.211591 0.543076 2 1 0 -6.467134 -0.796314 0.455707 3 1 0 -7.432793 0.429478 1.402619 4 6 0 -6.541322 1.130597 -0.355728 5 1 0 -5.929474 0.874923 -1.204660 6 6 0 -7.003605 2.566546 -0.302496 7 1 0 -7.667510 2.715834 0.540840 8 1 0 -7.558910 2.794246 -1.208378 9 6 0 -5.810485 3.554997 -0.194771 10 1 0 -5.113993 3.349127 -1.003762 11 1 0 -6.171586 4.569141 -0.325010 12 6 0 -5.100845 3.433913 1.131097 13 1 0 -4.710420 2.458935 1.360777 14 6 0 -4.957356 4.418383 1.993256 15 1 0 -4.450801 4.280467 2.929610 16 1 0 -5.338444 5.404475 1.799352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073448 0.000000 3 H 1.074471 1.825296 0.000000 4 C 1.316609 2.092108 2.092384 0.000000 5 H 2.073246 2.416388 3.042416 1.077225 0.000000 6 C 2.508455 3.488768 2.767432 1.509467 2.197555 7 H 2.641851 3.712592 2.454624 2.141287 3.075141 8 H 3.205442 4.105275 3.524959 2.128433 2.517713 9 C 3.571281 4.448395 3.866834 2.537272 2.866502 10 H 3.894586 4.598448 4.437550 2.716449 2.612863 11 H 4.491110 5.430008 4.659631 3.458502 3.805214 12 C 3.702065 4.496412 3.812917 3.096916 3.562417 13 H 3.192939 3.808129 3.395844 2.839555 3.252177 14 C 4.826173 5.642389 4.731596 4.340071 4.871118 15 H 5.281369 5.996624 5.104321 5.008533 5.556653 16 H 5.545907 6.444308 5.412420 4.935314 5.467197 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 1.086662 1.754338 0.000000 9 C 1.553118 2.166531 2.159429 0.000000 10 H 2.162138 3.050787 2.515429 1.087176 0.000000 11 H 2.168674 2.534212 2.419765 1.084364 1.751469 12 C 2.535352 2.729800 3.453173 1.508700 2.136582 13 H 2.834916 3.079395 3.850569 2.198004 2.558584 14 C 3.589834 3.514701 4.433550 2.502144 3.185900 15 H 4.461035 4.301339 5.384435 3.483791 4.096173 16 H 3.904403 3.773220 4.559628 2.760420 3.483143 11 12 13 14 15 11 H 0.000000 12 C 2.134356 0.000000 13 H 3.070806 1.075066 0.000000 14 C 2.621343 1.316468 2.073751 0.000000 15 H 3.692829 2.091378 2.417978 1.073488 0.000000 16 H 2.429984 2.094310 3.043512 1.074805 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278013 -0.968604 -0.133415 2 1 0 3.008777 -1.485878 0.458786 3 1 0 2.048316 -1.398607 -1.090924 4 6 0 1.696874 0.134878 0.288562 5 1 0 1.952641 0.536438 1.254868 6 6 0 0.660131 0.916549 -0.481272 7 1 0 0.517436 0.483461 -1.464300 8 1 0 1.011111 1.936370 -0.613980 9 6 0 -0.703110 0.957744 0.261730 10 1 0 -0.538103 1.325727 1.271340 11 1 0 -1.362985 1.658635 -0.237429 12 6 0 -1.352892 -0.402789 0.315656 13 1 0 -0.772506 -1.175553 0.786565 14 6 0 -2.539479 -0.683180 -0.180813 15 1 0 -2.956458 -1.670821 -0.125403 16 1 0 -3.145453 0.062645 -0.662213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142155 1.9282355 1.6583025 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6359195017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 0.000505 -0.000613 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722955. 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(RHF) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061051 0.000109041 -0.000140488 2 1 -0.000018381 -0.000008294 -0.000003126 3 1 0.000013491 0.000001046 -0.000001069 4 6 -0.000036080 -0.000003691 0.000195323 5 1 -0.000004490 -0.000003228 -0.000022401 6 6 -0.000010108 -0.000187340 0.000018480 7 1 0.000014063 0.000047674 0.000001099 8 1 0.000014787 0.000054805 -0.000037035 9 6 0.000097947 0.000088247 0.000128589 10 1 -0.000020063 -0.000047475 -0.000003419 11 1 -0.000035001 -0.000012074 -0.000041066 12 6 -0.000026050 0.000144115 0.000043367 13 1 -0.000019270 -0.000015019 0.000007876 14 6 -0.000007025 -0.000160694 -0.000157139 15 1 0.000006321 0.000002339 -0.000011408 16 1 -0.000031192 -0.000009452 0.000022417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195323 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224669 RMS 0.000045248 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= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66224252D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224944 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R2 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R3 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R4 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R5 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R6 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R7 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R8 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R9 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R10 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R11 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R12 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R13 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 A1 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A2 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A3 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A4 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A5 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A6 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A7 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A8 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A9 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A10 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A11 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A12 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A13 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A14 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A15 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A16 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A17 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A18 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A19 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A20 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A22 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A23 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D2 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D3 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 D4 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D5 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D6 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D7 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D8 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D9 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D10 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D11 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D12 2.97884 -0.00002 -0.00104 0.00035 -0.00069 2.97815 D13 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D14 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D15 -1.16920 0.00000 -0.00093 0.00052 -0.00042 -1.16962 D16 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D17 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D18 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D19 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D20 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D21 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D22 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D23 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 D24 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D25 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D26 3.13189 0.00001 -0.00001 -0.00011 -0.00011 3.13178 D27 -0.01162 0.00003 0.00000 0.00057 0.00058 -0.01104 D28 0.00676 0.00001 0.00020 0.00031 0.00051 0.00727 D29 -3.13675 0.00004 0.00021 0.00099 0.00120 -3.13555 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007513 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.285078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.824874 0.212835 0.544213 2 1 0 -6.467093 -0.795425 0.456417 3 1 0 -7.429314 0.431587 1.405179 4 6 0 -6.541958 1.131073 -0.355713 5 1 0 -5.932614 0.874432 -1.206181 6 6 0 -7.003408 2.567107 -0.302672 7 1 0 -7.666974 2.717404 0.540747 8 1 0 -7.558509 2.795244 -1.208619 9 6 0 -5.809555 3.554765 -0.195451 10 1 0 -5.113314 3.347564 -1.004320 11 1 0 -6.170012 4.569040 -0.326515 12 6 0 -5.100302 3.433490 1.130349 13 1 0 -4.708585 2.458828 1.359188 14 6 0 -4.959062 4.417018 1.993678 15 1 0 -4.452684 4.278880 2.930088 16 1 0 -5.342419 5.402496 1.801142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074460 1.825261 0.000000 4 C 1.316461 2.092022 2.092229 0.000000 5 H 2.073093 2.416262 3.042272 1.077247 0.000000 6 C 2.508324 3.488620 2.767417 1.509286 2.197288 7 H 2.642350 3.713057 2.455338 2.141436 3.075111 8 H 3.206162 4.105659 3.526401 2.128448 2.516557 9 C 3.570220 4.447633 3.865214 2.537002 2.867211 10 H 3.892803 4.596828 4.435365 2.715611 2.613117 11 H 4.490383 5.429431 4.658661 3.458152 3.805299 12 C 3.700044 4.495111 3.809364 3.096429 3.563831 13 H 3.191763 3.807559 3.393257 2.839907 3.254178 14 C 4.822589 5.639760 4.725690 4.338506 4.872044 15 H 5.277538 5.993786 5.097778 5.007019 5.557803 16 H 5.541672 6.441072 5.405725 4.933150 5.467695 6 7 8 9 10 6 C 0.000000 7 H 1.083634 0.000000 8 H 1.086703 1.754453 0.000000 9 C 1.553142 2.166372 2.159219 0.000000 10 H 2.161915 3.050493 2.515109 1.087176 0.000000 11 H 2.168607 2.534087 2.419171 1.084372 1.751580 12 C 2.534952 2.729142 3.452668 1.508474 2.136437 13 H 2.835440 3.080385 3.850829 2.197753 2.557309 14 C 3.588140 3.511764 4.431928 2.501821 3.186772 15 H 4.459495 4.298699 5.382957 3.483452 4.096749 16 H 3.901839 3.768537 4.557136 2.760202 3.485090 11 12 13 14 15 11 H 0.000000 12 C 2.134527 0.000000 13 H 3.070889 1.075071 0.000000 14 C 2.621603 1.316288 2.073602 0.000000 15 H 3.693084 2.091209 2.417810 1.073483 0.000000 16 H 2.430325 2.094175 3.043396 1.074802 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276028 -0.969595 -0.133035 2 1 0 3.007738 -1.486049 0.458724 3 1 0 2.043924 -1.401660 -1.089022 4 6 0 1.696837 0.135297 0.287464 5 1 0 1.955198 0.539011 1.252205 6 6 0 0.659690 0.916514 -0.481931 7 1 0 0.515758 0.483097 -1.464630 8 1 0 1.010322 1.936415 -0.615288 9 6 0 -0.702876 0.958171 0.262333 10 1 0 -0.536471 1.326148 1.271716 11 1 0 -1.362860 1.659353 -0.236293 12 6 0 -1.352444 -0.402183 0.317031 13 1 0 -0.772563 -1.174215 0.789770 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -2.954657 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660764104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000082 0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661198 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000256 -0.000020803 -0.000002245 2 1 0.000005970 0.000003276 0.000007267 3 1 -0.000000092 -0.000001039 0.000006047 4 6 -0.000034271 0.000018907 -0.000015658 5 1 0.000010493 0.000001840 -0.000000904 6 6 -0.000017009 -0.000048353 0.000003111 7 1 0.000003746 0.000010532 -0.000002458 8 1 -0.000000007 0.000005210 -0.000002486 9 6 0.000043185 0.000037851 0.000018205 10 1 -0.000005693 -0.000004374 -0.000000025 11 1 -0.000005185 -0.000009185 -0.000009172 12 6 -0.000016315 -0.000010682 -0.000021985 13 1 0.000012814 -0.000000077 -0.000006493 14 6 -0.000013335 0.000005071 0.000030009 15 1 0.000000918 0.000004324 0.000000676 16 1 0.000014525 0.000007502 -0.000003890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048353 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000009141 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= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47931541D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86988 0.10226 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049254 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R3 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R4 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R5 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R6 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R7 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R8 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R9 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R10 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R11 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R12 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R13 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A2 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A3 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A4 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A5 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A6 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A7 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A8 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A9 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A10 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A11 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A12 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A13 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A14 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A15 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A16 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A17 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A18 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A19 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A20 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 -0.00335 0.00000 0.00004 -0.00007 -0.00003 -0.00338 D2 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D3 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 D4 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D5 -0.07848 0.00000 -0.00060 0.00002 -0.00058 -0.07906 D6 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D7 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D8 3.06850 0.00001 -0.00049 0.00046 -0.00003 3.06847 D9 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D10 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D11 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D12 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D13 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D14 3.07015 0.00001 -0.00018 -0.00028 -0.00046 3.06969 D15 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D16 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D17 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D18 0.87792 -0.00001 -0.00017 -0.00046 -0.00063 0.87729 D19 3.00199 0.00000 -0.00017 -0.00038 -0.00055 3.00145 D20 1.01545 0.00000 0.00068 0.00031 0.00099 1.01644 D21 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D22 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D23 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 D24 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D25 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D26 3.13178 0.00000 -0.00002 0.00017 0.00015 3.13192 D27 -0.01104 -0.00001 -0.00013 -0.00018 -0.00032 -0.01136 D28 0.00727 0.00000 -0.00005 0.00000 -0.00005 0.00722 D29 -3.13555 -0.00002 -0.00016 -0.00035 -0.00051 -3.13606 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610647D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5531 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7797 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6747 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0243 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3003 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2758 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.064 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8673 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1939 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4634 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6453 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3261 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.775 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5309 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7234 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.738 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5492 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5298 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1917 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.8706 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0032 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3243 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -4.4965 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.7829 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 117.2339 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 175.8121 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.5257 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -62.4575 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 53.556 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 170.6354 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -67.664 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 175.9065 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -67.0142 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 54.6865 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -66.7783 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 50.301 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 172.0016 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 58.1812 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -120.8781 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -62.4122 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 118.5284 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 179.6441 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 0.5848 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.4375 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.6328 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4166 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.824874 0.212835 0.544213 2 1 0 -6.467093 -0.795425 0.456417 3 1 0 -7.429314 0.431587 1.405179 4 6 0 -6.541958 1.131073 -0.355713 5 1 0 -5.932614 0.874432 -1.206181 6 6 0 -7.003408 2.567107 -0.302672 7 1 0 -7.666974 2.717404 0.540747 8 1 0 -7.558509 2.795244 -1.208619 9 6 0 -5.809555 3.554765 -0.195451 10 1 0 -5.113314 3.347564 -1.004320 11 1 0 -6.170012 4.569040 -0.326515 12 6 0 -5.100302 3.433490 1.130349 13 1 0 -4.708585 2.458828 1.359188 14 6 0 -4.959062 4.417018 1.993678 15 1 0 -4.452684 4.278880 2.930088 16 1 0 -5.342419 5.402496 1.801142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074460 1.825261 0.000000 4 C 1.316461 2.092022 2.092229 0.000000 5 H 2.073093 2.416262 3.042272 1.077247 0.000000 6 C 2.508324 3.488620 2.767417 1.509286 2.197288 7 H 2.642350 3.713057 2.455338 2.141436 3.075111 8 H 3.206162 4.105659 3.526401 2.128448 2.516557 9 C 3.570220 4.447633 3.865214 2.537002 2.867211 10 H 3.892803 4.596828 4.435365 2.715611 2.613117 11 H 4.490383 5.429431 4.658661 3.458152 3.805299 12 C 3.700044 4.495111 3.809364 3.096429 3.563831 13 H 3.191763 3.807559 3.393257 2.839907 3.254178 14 C 4.822589 5.639760 4.725690 4.338506 4.872044 15 H 5.277538 5.993786 5.097778 5.007019 5.557803 16 H 5.541672 6.441072 5.405725 4.933150 5.467695 6 7 8 9 10 6 C 0.000000 7 H 1.083634 0.000000 8 H 1.086703 1.754453 0.000000 9 C 1.553142 2.166372 2.159219 0.000000 10 H 2.161915 3.050493 2.515109 1.087176 0.000000 11 H 2.168607 2.534087 2.419171 1.084372 1.751580 12 C 2.534952 2.729142 3.452668 1.508474 2.136437 13 H 2.835440 3.080385 3.850829 2.197753 2.557309 14 C 3.588140 3.511764 4.431928 2.501821 3.186772 15 H 4.459495 4.298699 5.382957 3.483452 4.096749 16 H 3.901839 3.768537 4.557136 2.760202 3.485090 11 12 13 14 15 11 H 0.000000 12 C 2.134527 0.000000 13 H 3.070889 1.075071 0.000000 14 C 2.621603 1.316288 2.073602 0.000000 15 H 3.693084 2.091209 2.417810 1.073483 0.000000 16 H 2.430325 2.094175 3.043396 1.074802 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276028 -0.969595 -0.133035 2 1 0 3.007738 -1.486049 0.458724 3 1 0 2.043924 -1.401660 -1.089022 4 6 0 1.696837 0.135297 0.287464 5 1 0 1.955198 0.539011 1.252205 6 6 0 0.659690 0.916514 -0.481931 7 1 0 0.515758 0.483097 -1.464630 8 1 0 1.010322 1.936415 -0.615288 9 6 0 -0.702876 0.958171 0.262333 10 1 0 -0.536471 1.326148 1.271716 11 1 0 -1.362860 1.659353 -0.236293 12 6 0 -1.352444 -0.402183 0.317031 13 1 0 -0.772563 -1.174215 0.789770 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -2.954657 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195653 0.395994 0.399413 0.541972 -0.041053 -0.078910 2 H 0.395994 0.466345 -0.021368 -0.051580 -0.002096 0.002580 3 H 0.399413 -0.021368 0.464950 -0.054382 0.002299 -0.001787 4 C 0.541972 -0.051580 -0.054382 5.288933 0.397754 0.270173 5 H -0.041053 -0.002096 0.002299 0.397754 0.460386 -0.040623 6 C -0.078910 0.002580 -0.001787 0.270173 -0.040623 5.455954 7 H 0.001851 0.000054 0.002248 -0.048867 0.002209 0.388738 8 H 0.001058 -0.000063 0.000055 -0.048694 -0.000653 0.386859 9 C 0.000618 -0.000071 0.000001 -0.091484 0.000039 0.248828 10 H 0.000180 0.000000 0.000006 -0.001454 0.001978 -0.048720 11 H -0.000048 0.000001 0.000000 0.003526 -0.000037 -0.037506 12 C 0.000108 0.000002 0.000066 -0.000178 0.000154 -0.090468 13 H 0.001674 0.000035 0.000050 0.004264 0.000078 -0.001729 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 7 8 9 10 11 12 1 C 0.001851 0.001058 0.000618 0.000180 -0.000048 0.000108 2 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000002 3 H 0.002248 0.000055 0.000001 0.000006 0.000000 0.000066 4 C -0.048867 -0.048694 -0.091484 -0.001454 0.003526 -0.000178 5 H 0.002209 -0.000653 0.000039 0.001978 -0.000037 0.000154 6 C 0.388738 0.386859 0.248828 -0.048720 -0.037506 -0.090468 7 H 0.489429 -0.021919 -0.041343 0.003157 -0.000747 -0.000313 8 H -0.021919 0.503814 -0.044838 -0.000460 -0.002191 0.004086 9 C -0.041343 -0.044838 5.462642 0.383749 0.393969 0.265666 10 H 0.003157 -0.000460 0.383749 0.514265 -0.023284 -0.048376 11 H -0.000747 -0.002191 0.393969 -0.023284 0.491677 -0.050619 12 C -0.000313 0.004086 0.265666 -0.048376 -0.050619 5.290744 13 H 0.000339 0.000020 -0.039525 -0.000046 0.002173 0.394983 14 C 0.000861 -0.000026 -0.080368 0.000662 0.001973 0.544566 15 H -0.000011 0.000001 0.002671 -0.000066 0.000058 -0.051777 16 H 0.000046 -0.000001 -0.001841 0.000083 0.002397 -0.054823 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004264 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001729 0.000544 -0.000070 0.000013 7 H 0.000339 0.000861 -0.000011 0.000046 8 H 0.000020 -0.000026 0.000001 -0.000001 9 C -0.039525 -0.080368 0.002671 -0.001841 10 H -0.000046 0.000662 -0.000066 0.000083 11 H 0.002173 0.001973 0.000058 0.002397 12 C 0.394983 0.544566 -0.051777 -0.054823 13 H 0.441859 -0.038967 -0.001941 0.002189 14 C -0.038967 5.195736 0.396780 0.399802 15 H -0.001941 0.396780 0.467845 -0.021970 16 H 0.002189 0.399802 -0.021970 0.472544 Mulliken charges: 1 1 C -0.418563 2 H 0.210167 3 H 0.208445 4 C -0.210180 5 H 0.219565 6 C -0.453875 7 H 0.224268 8 H 0.222954 9 C -0.458712 10 H 0.218325 11 H 0.218661 12 C -0.203821 13 H 0.234545 14 C -0.421820 15 H 0.208478 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000049 4 C 0.009385 6 C -0.006653 9 C -0.021726 12 C 0.030724 14 C -0.011778 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= -0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= 4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= -11.2331 XXXZ= 30.2735 YYYX= 2.8125 YYYZ= -1.4230 ZZZX= 2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= -0.0228 ZZXY= -3.3569 N-N= 2.176660764104D+02 E-N=-9.735491321069D+02 KE= 2.312812570257D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|DSB113|01-Mar-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-6.8248735814,0.2128347023,0.5442125266|H,-6.467093 3801,-0.7954248143,0.456416567|H,-7.4293144602,0.4315867443,1.40517851 14|C,-6.5419577911,1.1310733798,-0.3557127526|H,-5.9326142683,0.874432 4227,-1.2061808355|C,-7.0034083433,2.5671072464,-0.3026717821|H,-7.666 9737432,2.7174041953,0.5407471166|H,-7.5585094766,2.7952435879,-1.2086 193154|C,-5.8095545659,3.554764542,-0.1954513118|H,-5.1133143668,3.347 5643355,-1.0043198155|H,-6.170011558,4.5690402323,-0.3265146172|C,-5.1 003016885,3.4334902634,1.1303486301|H,-4.7085845178,2.4588275707,1.359 187931|C,-4.9590615646,4.4170182895,1.9936778319|H,-4.45268409,4.27887 98652,2.9300884683|H,-5.3424194641,5.4024964069,1.8011422073||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=3.905e-009|RMSF=1.556e -005|Dipole=-0.0422757,-0.0013833,-0.127255|Quadrupole=-1.5635086,0.77 90346,0.784474,-1.3488916,-0.3161457,-0.346514|PG=C01 [X(C6H10)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 14:31:50 2016.