Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1680. 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 12-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.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 -1.85384 1.25756 -0.11372 H -1.49739 1.77003 -0.98276 H -2.92378 1.2668 -0.10797 C -1.32759 1.96286 1.15008 H -1.68403 1.45039 2.01912 H -0.25764 1.95361 1.14433 C -1.82825 3.41905 1.1714 H -2.00705 3.93682 0.25225 C -1.35318 -0.19863 -0.13505 H -0.41792 -0.44953 0.32018 C -2.04236 4.04471 2.35431 H -1.86355 3.52694 3.27346 H -2.39022 5.05648 2.36913 C -2.09715 -1.1623 -0.73037 H -3.03242 -0.9114 -1.1856 H -1.74929 -2.17407 -0.74518 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0001 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 -1.853838 1.257556 -0.113724 2 1 0 -1.497395 1.770026 -0.982760 3 1 0 -2.923783 1.266805 -0.107973 4 6 0 -1.327588 1.962861 1.150082 5 1 0 -1.684032 1.450391 2.019118 6 1 0 -0.257644 1.953613 1.144331 7 6 0 -1.828246 3.419050 1.171404 8 1 0 -2.007054 3.936824 0.252254 9 6 0 -1.353180 -0.198633 -0.135047 10 1 0 -0.417915 -0.449533 0.320178 11 6 0 -2.042358 4.044714 2.354311 12 1 0 -1.863548 3.526941 3.273462 13 1 0 -2.390219 5.056482 2.369126 14 6 0 -2.097152 -1.162303 -0.730372 15 1 0 -3.032416 -0.911402 -1.185598 16 1 0 -1.749293 -2.174071 -0.745184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.545589 2.845902 2.272510 3.067328 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 3.067328 2.708485 2.845902 11 C 3.727598 4.075197 3.815302 2.509019 2.640315 12 H 4.077159 4.619117 4.203143 2.691159 2.432625 13 H 4.569911 4.778395 4.558767 3.490808 3.691218 14 C 2.509019 3.003658 2.640315 3.727598 3.815302 15 H 2.691159 3.096367 2.432624 4.077159 4.203143 16 H 3.490808 3.959267 3.691218 4.569910 4.558767 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 3.875582 4.204707 0.000000 10 H 2.545589 4.204707 4.665845 1.070000 0.000000 11 C 3.003658 1.355200 2.105120 4.967682 5.193724 12 H 3.096367 2.105120 3.052261 5.075264 5.159853 13 H 3.959267 2.105120 2.425200 5.912914 6.197126 14 C 4.075197 4.967682 5.193724 1.355200 2.105120 15 H 4.619116 5.075264 5.159853 2.105120 3.052261 16 H 4.778395 5.912914 6.197126 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.170434 6.954571 0.000000 15 H 6.170434 6.399090 6.975967 1.070000 0.000000 16 H 6.954570 6.975966 7.898773 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 0.609191 0.470942 0.204111 2 1 0 0.582871 1.088146 1.077762 3 1 0 0.582871 1.088146 -0.669541 4 6 0 -0.609191 -0.470942 0.204111 5 1 0 -0.582871 -1.088146 -0.669540 6 1 0 -0.582871 -1.088146 1.077762 7 6 0 -1.903335 0.363799 0.204111 8 1 0 -1.917937 1.328173 0.667434 9 6 0 1.903335 -0.363798 0.204111 10 1 0 1.917937 -1.328173 0.667435 11 6 0 -3.023687 -0.123051 -0.382708 12 1 0 -3.009085 -1.087426 -0.846030 13 1 0 -3.922865 0.456932 -0.382709 14 6 0 3.023687 0.123051 -0.382708 15 1 0 3.009085 1.087426 -0.846030 16 1 0 3.922864 -0.456932 -0.382710 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999499 1.3136140 1.2848888 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 211.0228521088 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= 9.01D-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=4722041. 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) = -231.680423477 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.385055 0.390349 0.235495 -0.043420 -0.047788 2 H 0.385055 0.500974 -0.022764 -0.047788 0.003161 -0.001736 3 H 0.390349 -0.022764 0.482023 -0.043420 -0.001327 0.003161 4 C 0.235495 -0.047788 -0.043420 5.451894 0.390349 0.385055 5 H -0.043420 0.003161 -0.001327 0.390349 0.482023 -0.022764 6 H -0.047788 -0.001736 0.003161 0.385055 -0.022764 0.500974 7 C -0.079922 -0.000954 0.000213 0.277474 -0.044267 -0.046700 8 H -0.002079 0.001798 0.000480 -0.032732 0.001708 0.001077 9 C 0.277474 -0.046700 -0.044267 -0.079922 0.000213 -0.000954 10 H -0.032732 0.001077 0.001708 -0.002079 0.000480 0.001798 11 C 0.002988 0.000064 0.000156 -0.085221 -0.000123 -0.001315 12 H 0.000022 0.000001 0.000007 -0.001515 0.001594 0.000265 13 H -0.000073 0.000001 -0.000003 0.002660 0.000062 -0.000060 14 C -0.085221 -0.001315 -0.000123 0.002988 0.000156 0.000064 15 H -0.001515 0.000265 0.001594 0.000022 0.000007 0.000001 16 H 0.002660 -0.000060 0.000062 -0.000073 -0.000003 0.000001 7 8 9 10 11 12 1 C -0.079922 -0.002079 0.277474 -0.032732 0.002988 0.000022 2 H -0.000954 0.001798 -0.046700 0.001077 0.000064 0.000001 3 H 0.000213 0.000480 -0.044267 0.001708 0.000156 0.000007 4 C 0.277474 -0.032732 -0.079922 -0.002079 -0.085221 -0.001515 5 H -0.044267 0.001708 0.000213 0.000480 -0.000123 0.001594 6 H -0.046700 0.001077 -0.000954 0.001798 -0.001315 0.000265 7 C 5.279350 0.398170 0.004623 0.000011 0.540279 -0.054058 8 H 0.398170 0.446715 0.000011 0.000002 -0.038747 0.001977 9 C 0.004623 0.000011 5.279350 0.398170 -0.000070 0.000000 10 H 0.000011 0.000002 0.398170 0.446715 -0.000001 0.000000 11 C 0.540279 -0.038747 -0.000070 -0.000001 5.213507 0.400240 12 H -0.054058 0.001977 0.000000 0.000000 0.400240 0.462601 13 H -0.051098 -0.001298 0.000000 0.000000 0.393695 -0.018942 14 C -0.000070 -0.000001 0.540279 -0.038747 0.000000 0.000000 15 H 0.000000 0.000000 -0.054058 0.001977 0.000000 0.000000 16 H 0.000000 0.000000 -0.051098 -0.001298 0.000000 0.000000 13 14 15 16 1 C -0.000073 -0.085221 -0.001515 0.002660 2 H 0.000001 -0.001315 0.000265 -0.000060 3 H -0.000003 -0.000123 0.001594 0.000062 4 C 0.002660 0.002988 0.000022 -0.000073 5 H 0.000062 0.000156 0.000007 -0.000003 6 H -0.000060 0.000064 0.000001 0.000001 7 C -0.051098 -0.000070 0.000000 0.000000 8 H -0.001298 -0.000001 0.000000 0.000000 9 C 0.000000 0.540279 -0.054058 -0.051098 10 H 0.000000 -0.038747 0.001977 -0.001298 11 C 0.393695 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.465166 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.400240 0.393695 15 H 0.000000 0.400240 0.462601 -0.018942 16 H 0.000000 0.393695 -0.018942 0.465166 Mulliken charges: 1 1 C -0.453186 2 H 0.228921 3 H 0.232151 4 C -0.453186 5 H 0.232151 6 H 0.228921 7 C -0.223050 8 H 0.222919 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.207809 13 H 0.209889 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 4 C 0.007886 7 C -0.000132 9 C -0.000132 11 C -0.007755 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4797 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1747 XXXZ= -0.0001 YYYX= -0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3022 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228521088D+02 E-N=-9.601092191287D+02 KE= 2.311245366756D+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 0.022780348 -0.023572008 0.017632786 2 1 0.003069334 0.005999925 -0.009023426 3 1 -0.008900384 0.000176364 -0.002205467 4 6 -0.017915207 0.025288401 -0.020616543 5 1 -0.001076488 -0.003696148 0.008324167 6 1 0.011218459 -0.000959268 0.000260891 7 6 -0.000323234 0.006887898 0.060587657 8 1 0.001619787 -0.001487800 -0.004540933 9 6 -0.046393043 -0.023369130 -0.031937135 10 1 0.003551250 0.003312113 0.001369601 11 6 0.005437440 -0.018113069 -0.051049052 12 1 -0.001500374 0.002681229 0.004248955 13 1 -0.000315529 0.002084517 0.005426872 14 6 0.035020035 0.032386231 0.026237078 15 1 -0.002711669 -0.004167216 -0.001665783 16 1 -0.003560725 -0.003452039 -0.003049668 ------------------------------------------------------------------- Cartesian Forces: Max 0.060587657 RMS 0.018669680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847558 RMS 0.009129281 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=-1.52241053D-02 EMin= 2.36824068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859818 RMS(Int)= 0.00198805 Iteration 2 RMS(Cart)= 0.00257177 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R2 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A3 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A4 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A12 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A13 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A20 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D2 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D3 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D4 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D5 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D6 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D7 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D8 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D9 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D10 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D11 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D12 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D13 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D19 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D20 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D21 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D22 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D23 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D24 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D25 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D26 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D27 -3.14159 -0.00038 0.00000 -0.00980 -0.00982 3.13177 D28 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.165659 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849062 1.244141 -0.115609 2 1 0 -1.495936 1.770746 -0.996476 3 1 0 -2.931069 1.260927 -0.117297 4 6 0 -1.330766 1.976840 1.150987 5 1 0 -1.681598 1.454557 2.031419 6 1 0 -0.245608 1.957654 1.149771 7 6 0 -1.802226 3.424518 1.224864 8 1 0 -1.925320 3.941302 0.291482 9 6 0 -1.385647 -0.206375 -0.184552 10 1 0 -0.420673 -0.426149 0.232515 11 6 0 -2.054663 4.055452 2.349858 12 1 0 -1.948108 3.560073 3.295530 13 1 0 -2.376509 5.078962 2.355346 14 6 0 -2.092559 -1.175761 -0.721189 15 1 0 -3.063018 -0.985163 -1.137040 16 1 0 -1.722896 -2.182402 -0.756003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085328 0.000000 3 H 1.082139 1.758544 0.000000 4 C 1.552335 2.163643 2.163804 0.000000 5 H 2.163804 3.050015 2.493121 1.082139 0.000000 6 H 2.163643 2.490910 3.050015 1.085328 1.758544 7 C 2.559903 2.786239 2.785105 1.524304 2.132095 8 H 2.728775 2.560180 2.891892 2.225163 3.044779 9 C 1.524304 2.140185 2.132095 2.559903 2.785105 10 H 2.225163 2.737326 3.044779 2.728775 2.891892 11 C 3.744899 4.090233 3.829401 2.506381 2.646741 12 H 4.124224 4.671988 4.230801 2.736203 2.470264 13 H 4.592349 4.791077 4.582455 3.488154 3.704611 14 C 2.506381 3.018881 2.646741 3.744899 3.829401 15 H 2.736203 3.173411 2.470264 4.124224 4.230801 16 H 3.488154 3.966953 3.704611 4.592349 4.582455 6 7 8 9 10 6 H 0.000000 7 C 2.140185 0.000000 8 H 2.737326 1.073974 0.000000 9 C 2.786239 3.917062 4.209641 0.000000 10 H 2.560180 4.209641 4.619747 1.073974 0.000000 11 C 3.018881 1.314311 2.065592 5.003397 5.218985 12 H 3.173411 2.080220 3.028227 5.158824 5.254054 13 H 3.966953 2.084460 2.399454 5.947073 6.215943 14 C 4.090233 5.003397 5.218985 1.314311 2.065592 15 H 4.671988 5.158824 5.254054 2.080220 3.028227 16 H 4.791077 5.947073 6.215943 2.084460 2.399454 11 12 13 14 15 11 C 0.000000 12 H 1.072870 0.000000 13 H 1.072934 1.836980 0.000000 14 C 6.066165 6.211524 6.976192 0.000000 15 H 6.211524 6.445919 7.031477 1.072870 0.000000 16 H 6.976192 7.031477 7.926860 1.072934 1.836980 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 0.623218 0.462639 0.206762 2 1 0 0.591909 1.095811 1.087700 3 1 0 0.595454 1.095147 -0.670841 4 6 0 -0.623218 -0.462639 0.206763 5 1 0 -0.595454 -1.095147 -0.670841 6 1 0 -0.591909 -1.095810 1.087700 7 6 0 -1.932579 0.317780 0.201834 8 1 0 -1.936043 1.259862 0.717479 9 6 0 1.932579 -0.317780 0.201834 10 1 0 1.936043 -1.259862 0.717479 11 6 0 -3.031428 -0.100163 -0.385759 12 1 0 -3.052853 -1.033227 -0.914893 13 1 0 -3.934433 0.478553 -0.356472 14 6 0 3.031428 0.100163 -0.385759 15 1 0 3.052853 1.033227 -0.914893 16 1 0 3.934433 -0.478553 -0.356471 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799291 1.2947870 1.2732419 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 211.3483137252 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000223 Ang= -0.03 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=4721981. 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) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.003381328 -0.004332149 0.004526795 2 1 -0.000064701 0.001264304 -0.000483938 3 1 -0.001346021 0.002221222 -0.001844266 4 6 -0.004611844 0.003898033 -0.003772122 5 1 0.002103965 -0.001953823 0.001379426 6 1 0.000968525 -0.000945450 -0.000070366 7 6 0.001160190 -0.006324534 -0.001262241 8 1 0.001573858 -0.000041361 -0.002549206 9 6 -0.001555959 0.006184909 0.001504948 10 1 0.002588062 0.001509662 -0.000003240 11 6 -0.000997888 -0.000321321 -0.001366059 12 1 -0.000902988 0.001842840 0.002547830 13 1 0.000239411 0.000087561 0.002169820 14 6 0.000633439 0.000192751 0.001589537 15 1 -0.001516610 -0.002696461 -0.001063905 16 1 -0.001652764 -0.000586184 -0.001303013 ------------------------------------------------------------------- Cartesian Forces: Max 0.006324534 RMS 0.002354373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004871727 RMS 0.001852887 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= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020106D-03 EMin= 2.34630991D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253947 RMS(Int)= 0.00755741 Iteration 2 RMS(Cart)= 0.00997614 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R2 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R3 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R9 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R10 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R11 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R12 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R13 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A2 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A3 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A4 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A8 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A12 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A13 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A14 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A17 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A18 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A19 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A20 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A21 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D2 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D3 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D4 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D5 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D6 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D7 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D8 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D9 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D10 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D11 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D12 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D13 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D14 -0.57104 -0.00076 -0.00265 -0.15880 -0.16140 -0.73244 D15 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D16 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D17 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D18 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D19 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D20 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D21 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D22 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D23 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D24 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D25 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D26 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D27 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11235 D28 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D29 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.470204 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836171 1.271529 -0.131918 2 1 0 -1.487842 1.822183 -1.003261 3 1 0 -2.920638 1.310182 -0.130860 4 6 0 -1.300267 1.964760 1.140684 5 1 0 -1.643880 1.422288 2.015453 6 1 0 -0.213182 1.920512 1.131705 7 6 0 -1.738525 3.410920 1.229767 8 1 0 -1.695173 3.967173 0.308257 9 6 0 -1.374848 -0.166494 -0.235146 10 1 0 -0.345625 -0.344348 0.028567 11 6 0 -2.133524 4.007893 2.332812 12 1 0 -2.196929 3.485896 3.270448 13 1 0 -2.409350 5.044964 2.346116 14 6 0 -2.127233 -1.168257 -0.634513 15 1 0 -3.160206 -1.033055 -0.899754 16 1 0 -1.742268 -2.166824 -0.714751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088022 0.000000 3 H 1.085157 1.753891 0.000000 4 C 1.545082 2.156853 2.161227 0.000000 5 H 2.161227 3.049081 2.499868 1.085157 0.000000 6 H 2.156852 2.488474 3.049081 1.088022 1.753891 7 C 2.537856 2.751971 2.767996 1.513732 2.140307 8 H 2.734982 2.522707 2.958748 2.204210 3.064895 9 C 1.513732 2.134854 2.140307 2.537856 2.767996 10 H 2.204210 2.657665 3.064895 2.734982 2.958748 11 C 3.694726 4.040249 3.737228 2.507962 2.650626 12 H 4.075495 4.640618 4.101998 2.766541 2.477771 13 H 4.550604 4.738546 4.510590 3.488665 3.717399 14 C 2.507962 3.080183 2.650626 3.694726 3.737228 15 H 2.766541 3.310574 2.477771 4.075495 4.101998 16 H 3.488665 4.007511 3.717399 4.550604 4.510590 6 7 8 9 10 6 H 0.000000 7 C 2.134854 0.000000 8 H 2.657665 1.077254 0.000000 9 C 2.751971 3.882798 4.181518 0.000000 10 H 2.522706 4.181518 4.526446 1.077254 0.000000 11 C 3.080183 1.314956 2.071866 4.959385 5.239096 12 H 3.310574 2.092878 3.042690 5.128836 5.348634 13 H 4.007511 2.089579 2.413411 5.906979 6.218897 14 C 4.040249 4.959385 5.239096 1.314956 2.071866 15 H 4.640618 5.128836 5.348634 2.092878 3.042690 16 H 4.738546 5.906979 6.218897 2.089579 2.413411 11 12 13 14 15 11 C 0.000000 12 H 1.075018 0.000000 13 H 1.073207 1.824885 0.000000 14 C 5.966371 6.075748 6.896945 0.000000 15 H 6.075748 6.224099 6.931217 1.075018 0.000000 16 H 6.896945 6.931217 7.862811 1.073207 1.824885 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 0.604803 0.480660 0.232758 2 1 0 0.544482 1.118779 1.111938 3 1 0 0.553229 1.120836 -0.641930 4 6 0 -0.604803 -0.480659 0.232759 5 1 0 -0.553229 -1.120836 -0.641930 6 1 0 -0.544482 -1.118778 1.111938 7 6 0 -1.923601 0.262278 0.246885 8 1 0 -1.969623 1.114793 0.903829 9 6 0 1.923601 -0.262277 0.246886 10 1 0 1.969623 -1.114793 0.903829 11 6 0 -2.982212 -0.076210 -0.455878 12 1 0 -2.974296 -0.915651 -1.127400 13 1 0 -3.903110 0.470828 -0.389031 14 6 0 2.982212 0.076210 -0.455878 15 1 0 2.974296 0.915649 -1.127401 16 1 0 3.903110 -0.470828 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937506 1.3154423 1.3105110 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 212.0453772558 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= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002298 Ang= 0.26 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=4722291. 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) = -231.690652114 A.U. after 12 cycles NFock= 12 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 -0.001523589 -0.001532615 0.000121106 2 1 0.000308151 -0.000081795 0.000402398 3 1 0.000595650 0.000295090 -0.000920448 4 6 -0.001326723 0.000527041 0.001626945 5 1 0.001089366 0.000299373 -0.000112952 6 1 -0.000264825 0.000097087 -0.000428970 7 6 0.001887059 -0.001657339 -0.001262372 8 1 0.000907399 0.000272199 0.000327249 9 6 0.000880594 0.002633748 -0.000434975 10 1 0.000162496 0.000105253 -0.000983416 11 6 -0.001437420 0.000353371 0.001062256 12 1 0.000143906 0.000162653 -0.000254383 13 1 -0.000433881 0.000023841 0.000008296 14 6 -0.001180530 -0.001276974 0.000543334 15 1 0.000332313 0.000005356 -0.000037691 16 1 -0.000139968 -0.000226290 0.000343624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633748 RMS 0.000884206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448624 RMS 0.000506105 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= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698602D-03 EMin= 1.28323460D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709826 RMS(Int)= 0.03593912 Iteration 2 RMS(Cart)= 0.06572686 RMS(Int)= 0.00202378 Iteration 3 RMS(Cart)= 0.00318542 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R2 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R3 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R9 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R10 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R11 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R12 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R13 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A2 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A3 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A4 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A7 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A12 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A13 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A14 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A17 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A18 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A19 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A20 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A21 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D2 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D3 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D4 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D5 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D6 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D7 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D8 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D9 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D10 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D11 -1.74984 -0.00080 -0.12741 -0.16293 -0.29034 -2.04018 D12 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D13 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D14 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D15 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D16 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D17 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D18 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D19 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D20 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D21 -1.74984 -0.00080 -0.12740 -0.16293 -0.29035 -2.04018 D22 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D23 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D24 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D25 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D26 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D27 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D28 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D29 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.845335 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806535 1.323317 -0.171408 2 1 0 -1.464534 1.907391 -1.024466 3 1 0 -2.889828 1.389369 -0.153879 4 6 0 -1.233772 1.946886 1.121220 5 1 0 -1.577576 1.377363 1.978913 6 1 0 -0.148026 1.866513 1.098657 7 6 0 -1.617481 3.396095 1.261740 8 1 0 -1.325787 4.026113 0.436407 9 6 0 -1.367669 -0.106433 -0.345756 10 1 0 -0.299724 -0.256778 -0.354274 11 6 0 -2.267949 3.916237 2.281202 12 1 0 -2.593985 3.324343 3.117668 13 1 0 -2.515212 4.960087 2.326366 14 6 0 -2.172884 -1.140130 -0.472464 15 1 0 -3.243432 -1.040944 -0.452422 16 1 0 -1.801266 -2.140109 -0.593895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088951 0.000000 3 H 1.085447 1.748637 0.000000 4 C 1.545245 2.158420 2.163151 0.000000 5 H 2.163151 3.051883 2.504186 1.085447 0.000000 6 H 2.158420 2.498502 3.051883 1.088951 1.748637 7 C 2.527066 2.732467 2.765826 1.505718 2.142711 8 H 2.811701 2.577282 3.122031 2.191032 3.075484 9 C 1.505718 2.127326 2.142711 2.527066 2.765826 10 H 2.191032 2.547462 3.075484 2.811701 3.122031 11 C 3.598810 3.950744 3.563904 2.508669 2.648372 12 H 3.929658 4.521138 3.812436 2.780895 2.473982 13 H 4.468466 4.653058 4.363711 3.489103 3.719650 14 C 2.508669 3.177082 2.648372 3.598810 3.563904 15 H 2.780895 3.490615 2.473982 3.929658 3.812436 16 H 3.489103 4.084242 3.719650 4.468466 4.363711 6 7 8 9 10 6 H 0.000000 7 C 2.127326 0.000000 8 H 2.547463 1.078510 0.000000 9 C 2.732467 3.861885 4.206123 0.000000 10 H 2.577282 4.206123 4.474498 1.078510 0.000000 11 C 3.177082 1.316418 2.074370 4.888075 5.313539 12 H 3.490615 2.098375 3.047945 5.026866 5.490214 13 H 4.084242 2.094138 2.420534 5.841807 6.269760 14 C 3.950744 4.888075 5.313538 1.316418 2.074370 15 H 4.521139 5.026866 5.490213 2.098375 3.047945 16 H 4.653058 5.841807 6.269760 2.094138 2.420534 11 12 13 14 15 11 C 0.000000 12 H 1.075320 0.000000 13 H 1.073686 1.818797 0.000000 14 C 5.758347 5.744380 6.720363 0.000000 15 H 5.744380 5.676536 6.653145 1.075320 0.000000 16 H 6.720364 6.653145 7.710409 1.073686 1.818797 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 0.573476 -0.285742 0.517756 2 1 0 0.468412 -1.160226 1.158110 3 1 0 0.483463 0.588344 1.154989 4 6 0 -0.573476 -0.285743 -0.517756 5 1 0 -0.483463 0.588343 -1.154990 6 1 0 -0.468412 -1.160226 -1.158110 7 6 0 -1.925567 -0.319525 0.143979 8 1 0 -2.085300 -1.152294 0.810437 9 6 0 1.925567 -0.319525 -0.143979 10 1 0 2.085300 -1.152294 -0.810436 11 6 0 -2.879057 0.572069 -0.025945 12 1 0 -2.758927 1.427466 -0.666398 13 1 0 -3.825883 0.495902 0.474574 14 6 0 2.879057 0.572069 0.025945 15 1 0 2.758927 1.427466 0.666397 16 1 0 3.825883 0.495902 -0.474574 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129481 1.3832623 1.3538269 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 212.9139730569 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 -0.707098 0.003476 -0.003476 Ang= -90.00 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=4722489. 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) = -231.692267177 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.003456836 0.001594017 -0.003479974 2 1 0.000351992 -0.000095630 0.000996890 3 1 0.000900447 -0.000699488 0.000545086 4 6 0.002443590 -0.001951484 0.004101412 5 1 -0.000474776 0.000849663 -0.000806144 6 1 -0.000742673 -0.000042209 -0.000757290 7 6 -0.000648586 0.002284294 -0.000864560 8 1 0.000204861 0.000302673 0.001373594 9 6 0.001564929 -0.001961006 0.000302524 10 1 -0.000912275 -0.000552246 -0.000939719 11 6 -0.001642219 -0.000163049 0.000398222 12 1 0.001328959 -0.000744882 -0.000643765 13 1 0.000466946 0.000038597 -0.000945137 14 6 -0.000948724 -0.000751014 0.001190720 15 1 0.000618257 0.001431846 -0.000550413 16 1 0.000946108 0.000459917 0.000078555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101412 RMS 0.001361090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131306 RMS 0.000775747 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04502264D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733608 RMS(Int)= 0.00574833 Iteration 2 RMS(Cart)= 0.00786835 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R2 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R3 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R9 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R10 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R11 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R12 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R13 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A2 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A3 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A4 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A12 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A13 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A14 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A17 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A18 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A19 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A20 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A21 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D2 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D3 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D4 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D5 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D6 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D7 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D8 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D9 3.09325 0.00043 -0.00794 -0.00732 -0.01528 3.07797 D10 1.11077 -0.00054 -0.07367 -0.07683 -0.15052 0.96024 D11 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D12 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D13 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D14 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D15 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D16 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D17 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D18 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D19 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D20 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D21 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D22 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D23 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D24 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D25 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D26 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D27 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D28 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 D29 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.409109 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802049 1.347097 -0.186553 2 1 0 -1.468335 1.953096 -1.026276 3 1 0 -2.883383 1.414651 -0.146627 4 6 0 -1.208719 1.933527 1.118248 5 1 0 -1.569472 1.357214 1.962737 6 1 0 -0.126322 1.827125 1.089487 7 6 0 -1.567284 3.388386 1.281369 8 1 0 -1.147208 4.052213 0.543602 9 6 0 -1.370632 -0.082059 -0.394354 10 1 0 -0.315639 -0.225491 -0.561228 11 6 0 -2.331678 3.875401 2.235002 12 1 0 -2.759217 3.249941 2.997405 13 1 0 -2.550994 4.923842 2.306639 14 6 0 -2.175532 -1.122712 -0.385557 15 1 0 -3.235105 -1.021896 -0.235931 16 1 0 -1.814092 -2.121013 -0.544355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087995 0.000000 3 H 1.084177 1.751018 0.000000 4 C 1.548692 2.160270 2.161861 0.000000 5 H 2.161861 3.049508 2.485776 1.084177 0.000000 6 H 2.160270 2.508649 3.049508 1.087995 1.751018 7 C 2.525227 2.719388 2.768921 1.507246 2.142411 8 H 2.877428 2.640820 3.232252 2.196094 3.074942 9 C 1.507246 2.133243 2.142411 2.525227 2.768921 10 H 2.196094 2.508230 3.074942 2.877428 3.232252 11 C 3.540728 3.882853 3.468693 2.505803 2.645061 12 H 3.830741 4.420203 3.642616 2.769155 2.463421 13 H 4.423802 4.594105 4.294580 3.486539 3.715170 14 C 2.505803 3.220440 2.645061 3.540728 3.468693 15 H 2.769155 3.549183 2.463422 3.830740 3.642615 16 H 3.486539 4.117057 3.715170 4.423802 4.294580 6 7 8 9 10 6 H 0.000000 7 C 2.133243 0.000000 8 H 2.508230 1.077696 0.000000 9 C 2.719388 3.858848 4.245219 0.000000 10 H 2.640820 4.245219 4.495654 1.077696 0.000000 11 C 3.220440 1.315636 2.072454 4.847537 5.357297 12 H 3.549183 2.093956 3.043577 4.953223 5.541982 13 H 4.117057 2.092006 2.416330 5.809274 6.303737 14 C 3.882853 4.847536 5.357297 1.315636 2.072454 15 H 4.420202 4.953223 5.541983 2.093956 3.043577 16 H 4.594105 5.809273 6.303737 2.092006 2.416330 11 12 13 14 15 11 C 0.000000 12 H 1.074824 0.000000 13 H 1.073527 1.822762 0.000000 14 C 5.645604 5.559246 6.629457 0.000000 15 H 5.559246 5.378618 6.502651 1.074824 0.000000 16 H 6.629457 6.502651 7.635520 1.073527 1.822762 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 0.555723 -0.302450 0.539244 2 1 0 0.420035 -1.169807 1.181905 3 1 0 0.449211 0.580816 1.158870 4 6 0 -0.555723 -0.302450 -0.539244 5 1 0 -0.449211 0.580817 -1.158870 6 1 0 -0.420034 -1.169807 -1.181906 7 6 0 -1.927620 -0.347072 0.083408 8 1 0 -2.159730 -1.250539 0.623131 9 6 0 1.927620 -0.347072 -0.083408 10 1 0 2.159730 -1.250539 -0.623132 11 6 0 -2.822791 0.614108 0.007903 12 1 0 -2.636289 1.524953 -0.531380 13 1 0 -3.789022 0.527059 0.467557 14 6 0 2.822791 0.614108 -0.007903 15 1 0 2.636288 1.524953 0.531380 16 1 0 3.789021 0.527059 -0.467558 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002235 1.4220080 1.3773744 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 213.3721836493 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002533 0.000000 Ang= -0.29 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=4722433. 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) = -231.692525852 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 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 -0.001311111 0.000502478 -0.001439510 2 1 -0.000022253 -0.000482857 0.000503483 3 1 0.000295794 -0.000300348 0.000352309 4 6 0.000976519 -0.000620525 0.001644650 5 1 -0.000330761 0.000288010 -0.000330865 6 1 -0.000645999 0.000247123 -0.000093651 7 6 0.001794011 0.001269967 0.000085112 8 1 -0.000852869 -0.000163756 -0.000056513 9 6 0.001124658 -0.000240298 -0.001874972 10 1 -0.000314658 -0.000248132 0.000772484 11 6 0.000093654 0.000351648 0.001426374 12 1 -0.000063126 -0.000375390 -0.000516904 13 1 -0.000372049 -0.000092567 -0.000660562 14 6 -0.000969384 -0.000660619 -0.000889191 15 1 0.000224990 0.000432503 0.000417580 16 1 0.000372586 0.000092766 0.000660176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874972 RMS 0.000752510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833924 RMS 0.000448553 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= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23005630D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280162 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R2 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R3 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R9 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R10 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R11 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R12 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R13 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A2 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A3 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A4 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A12 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A13 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A14 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A17 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A18 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A19 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A20 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A21 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D2 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D3 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D4 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D5 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D6 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D7 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D8 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D9 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D10 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D11 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D12 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D13 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D14 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D15 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D16 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D17 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D18 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D19 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D20 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D21 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D22 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D23 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D24 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D25 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D26 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D27 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D28 -3.12699 -0.00063 -0.00675 -0.01434 -0.02107 3.13512 D29 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.047367 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797300 1.352067 -0.192483 2 1 0 -1.463088 1.959597 -1.029595 3 1 0 -2.877890 1.420476 -0.147653 4 6 0 -1.199954 1.933325 1.115890 5 1 0 -1.564066 1.355234 1.957079 6 1 0 -0.118805 1.825127 1.084978 7 6 0 -1.558338 3.389477 1.284996 8 1 0 -1.155072 4.056449 0.541487 9 6 0 -1.370106 -0.079809 -0.403788 10 1 0 -0.314536 -0.232112 -0.554968 11 6 0 -2.331306 3.866267 2.237544 12 1 0 -2.756835 3.231548 2.993215 13 1 0 -2.573451 4.910019 2.301175 14 6 0 -2.181780 -1.115651 -0.384495 15 1 0 -3.239535 -1.004226 -0.230485 16 1 0 -1.823600 -2.118467 -0.519289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086989 0.000000 3 H 1.083681 1.752181 0.000000 4 C 1.551298 2.161721 2.162181 0.000000 5 H 2.162181 3.048881 2.481993 1.083681 0.000000 6 H 2.161721 2.509303 3.048881 1.086989 1.752181 7 C 2.528060 2.722308 2.769597 1.509111 2.142399 8 H 2.874865 2.638174 3.223565 2.199911 3.076968 9 C 1.509111 2.135289 2.142399 2.528060 2.769597 10 H 2.199911 2.519530 3.076968 2.874865 3.223565 11 C 3.537145 3.881159 3.459742 2.504861 2.640569 12 H 3.821234 4.413008 3.627629 2.762898 2.452922 13 H 4.413589 4.586059 4.273916 3.485987 3.711301 14 C 2.504861 3.223325 2.640569 3.537145 3.459742 15 H 2.762899 3.546631 2.452922 3.821234 3.627629 16 H 3.485987 4.125650 3.711301 4.413589 4.273916 6 7 8 9 10 6 H 0.000000 7 C 2.135289 0.000000 8 H 2.519530 1.077163 0.000000 9 C 2.722308 3.863078 4.248343 0.000000 10 H 2.638174 4.248343 4.505604 1.077163 0.000000 11 C 3.223325 1.316114 2.072753 4.844797 5.353708 12 H 3.546631 2.092689 3.042544 4.942442 5.527329 13 H 4.125650 2.091679 2.415964 5.802005 6.300933 14 C 3.881159 4.844797 5.353708 1.316114 2.072753 15 H 4.413008 4.942442 5.527328 2.092689 3.042544 16 H 4.586059 5.802005 6.300933 2.091679 2.415964 11 12 13 14 15 11 C 0.000000 12 H 1.074700 0.000000 13 H 1.073360 1.824778 0.000000 14 C 5.631781 5.535138 6.608701 0.000000 15 H 5.535138 5.344813 6.467710 1.074700 0.000000 16 H 6.608702 6.467710 7.610317 1.073360 1.824778 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 0.554924 -0.308450 0.541932 2 1 0 0.417514 -1.175347 1.183145 3 1 0 0.446193 0.576419 1.158009 4 6 0 -0.554924 -0.308450 -0.541932 5 1 0 -0.446193 0.576419 -1.158009 6 1 0 -0.417514 -1.175347 -1.183145 7 6 0 -1.929942 -0.350595 0.078521 8 1 0 -2.161870 -1.244120 0.633589 9 6 0 1.929942 -0.350595 -0.078521 10 1 0 2.161870 -1.244121 -0.633589 11 6 0 -2.815884 0.619986 0.006152 12 1 0 -2.618706 1.528485 -0.533042 13 1 0 -3.774207 0.548915 0.484343 14 6 0 2.815884 0.619986 -0.006152 15 1 0 2.618706 1.528486 0.533042 16 1 0 3.774208 0.548915 -0.484343 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517443 1.4261407 1.3802678 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 213.3581624423 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 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=4722433. 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) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.000233251 0.000020108 -0.000988251 2 1 -0.000057000 -0.000022933 0.000043369 3 1 0.000034783 -0.000107375 0.000003226 4 6 0.000739643 0.000158548 0.000677713 5 1 -0.000041548 0.000104989 0.000000924 6 1 -0.000065201 -0.000020187 0.000031576 7 6 -0.000600808 -0.000188557 -0.000446969 8 1 0.000161668 -0.000065084 0.000181375 9 6 0.000076732 0.000003672 0.000768320 10 1 -0.000125051 0.000077998 -0.000203807 11 6 -0.000258880 -0.000073633 -0.000093782 12 1 0.000188002 0.000027528 0.000014091 13 1 0.000190982 0.000063613 0.000150983 14 6 -0.000044128 -0.000033261 0.000279587 15 1 0.000063997 0.000061373 -0.000168625 16 1 -0.000029939 -0.000006800 -0.000249730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988251 RMS 0.000280643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558681 RMS 0.000130256 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354237 trying DSYEV. Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20978255D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599672 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R2 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R3 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R9 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R10 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R11 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R12 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R13 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A2 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A3 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A4 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A12 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A13 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A14 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A17 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A18 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A19 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A20 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A21 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D2 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D3 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D4 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D5 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D6 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D7 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D8 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D9 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D10 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D11 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D12 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D13 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D14 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D15 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D16 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D17 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D18 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D19 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D20 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D21 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D22 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D23 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D24 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D25 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D26 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D27 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D28 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D29 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.058976 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794916 1.347904 -0.192281 2 1 0 -1.458457 1.949568 -1.032536 3 1 0 -2.875657 1.415487 -0.151285 4 6 0 -1.201284 1.937860 1.115042 5 1 0 -1.562699 1.361493 1.958504 6 1 0 -0.119575 1.836517 1.085552 7 6 0 -1.569420 3.392145 1.279233 8 1 0 -1.181207 4.057492 0.526569 9 6 0 -1.367830 -0.085583 -0.392625 10 1 0 -0.310549 -0.240968 -0.526466 11 6 0 -2.326275 3.869901 2.244289 12 1 0 -2.731938 3.236777 3.011964 13 1 0 -2.570214 4.913185 2.309221 14 6 0 -2.183911 -1.118262 -0.393019 15 1 0 -3.244117 -1.002288 -0.261693 16 1 0 -1.827611 -2.121905 -0.526860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086845 0.000000 3 H 1.083627 1.752227 0.000000 4 C 1.552270 2.162953 2.163327 0.000000 5 H 2.163327 3.050085 2.485555 1.083627 0.000000 6 H 2.162953 2.508322 3.050085 1.086845 1.752227 7 C 2.528858 2.727199 2.767637 1.509114 2.141261 8 H 2.869713 2.636478 3.211049 2.199896 3.076424 9 C 1.509114 2.135308 2.141261 2.528858 2.767637 10 H 2.199896 2.524331 3.076424 2.869713 3.211049 11 C 3.546786 3.895943 3.473435 2.504713 2.637581 12 H 3.835758 4.431326 3.652931 2.761957 2.448181 13 H 4.423779 4.602865 4.287339 3.486056 3.708450 14 C 2.504713 3.216651 2.637581 3.546786 3.473435 15 H 2.761957 3.535001 2.448181 3.835758 3.652931 16 H 3.486056 4.119330 3.708450 4.423779 4.287339 6 7 8 9 10 6 H 0.000000 7 C 2.135308 0.000000 8 H 2.524331 1.076987 0.000000 9 C 2.727199 3.863980 4.247919 0.000000 10 H 2.636478 4.247919 4.510397 1.076987 0.000000 11 C 3.216651 1.316212 2.072905 4.849515 5.351587 12 H 3.535001 2.092354 3.042291 4.948748 5.520718 13 H 4.119330 2.091895 2.416485 5.808044 6.301785 14 C 3.895943 4.849515 5.351587 1.316212 2.072905 15 H 4.431326 4.948748 5.520718 2.092354 3.042291 16 H 4.602865 5.808044 6.301785 2.091895 2.416485 11 12 13 14 15 11 C 0.000000 12 H 1.074585 0.000000 13 H 1.073389 1.824923 0.000000 14 C 5.644239 5.555233 6.620399 0.000000 15 H 5.555233 5.380412 6.485103 1.074585 0.000000 16 H 6.620399 6.485103 7.621503 1.073389 1.824923 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 0.558791 -0.309741 0.538645 2 1 0 0.428354 -1.178357 1.178742 3 1 0 0.452832 0.573568 1.157341 4 6 0 -0.558791 -0.309741 -0.538645 5 1 0 -0.452832 0.573568 -1.157341 6 1 0 -0.428354 -1.178357 -1.178742 7 6 0 -1.929851 -0.345847 0.090893 8 1 0 -2.156211 -1.231201 0.660814 9 6 0 1.929851 -0.345847 -0.090893 10 1 0 2.156211 -1.231201 -0.660814 11 6 0 -2.822119 0.617563 0.000835 12 1 0 -2.631687 1.515397 -0.558060 13 1 0 -3.780484 0.548743 0.479336 14 6 0 2.822119 0.617563 -0.000835 15 1 0 2.631687 1.515397 0.558060 16 1 0 3.780484 0.548743 -0.479336 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161093 1.4212905 1.3769493 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 213.2745555274 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000393 0.000000 Ang= -0.04 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=4722433. 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) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 -0.000015750 -0.000217020 -0.000061793 2 1 0.000062411 0.000048044 0.000017806 3 1 0.000000981 0.000031655 0.000042399 4 6 -0.000056779 0.000191432 0.000106273 5 1 -0.000019446 -0.000038170 -0.000031074 6 1 0.000028807 -0.000015862 -0.000073749 7 6 -0.000063608 -0.000087588 0.000110487 8 1 0.000026565 0.000002110 -0.000026018 9 6 -0.000152665 0.000011288 0.000022157 10 1 0.000031101 0.000018234 -0.000009348 11 6 0.000057656 -0.000036899 -0.000127454 12 1 -0.000004254 0.000009872 0.000002115 13 1 0.000007800 -0.000003384 0.000013875 14 6 0.000106018 0.000094644 0.000027063 15 1 0.000001498 -0.000010845 -0.000000420 16 1 -0.000010337 0.000002489 -0.000012317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217020 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127959 RMS 0.000038805 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42033799D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331412 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R2 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R3 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R9 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R10 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R11 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R12 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R13 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A2 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A3 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A4 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A12 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A13 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A14 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A17 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A18 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A19 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A20 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A21 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D2 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D3 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D4 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D5 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D6 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D7 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D8 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D9 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D10 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D11 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D12 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D13 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D14 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D15 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D16 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D17 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D18 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D19 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D20 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D21 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D22 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D23 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D24 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D25 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D26 0.01756 0.00000 0.00051 -0.00021 0.00029 0.01786 D27 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D28 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D29 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011249 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796137 1.348310 -0.191927 2 1 0 -1.460162 1.951470 -1.031353 3 1 0 -2.876854 1.415665 -0.149897 4 6 0 -1.201788 1.936846 1.115746 5 1 0 -1.564149 1.360381 1.958739 6 1 0 -0.120215 1.833788 1.085806 7 6 0 -1.567587 3.391454 1.280120 8 1 0 -1.175307 4.056609 0.529345 9 6 0 -1.368270 -0.084401 -0.394367 10 1 0 -0.311270 -0.238259 -0.532418 11 6 0 -2.327020 3.869917 2.242639 12 1 0 -2.736752 3.237060 3.008367 13 1 0 -2.569007 4.913650 2.307636 14 6 0 -2.182802 -1.118150 -0.391591 15 1 0 -3.242645 -1.003751 -0.256047 16 1 0 -1.825695 -2.121269 -0.527190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 H 1.083630 1.752447 0.000000 4 C 1.552300 2.162639 2.163176 0.000000 5 H 2.163176 3.049729 2.484471 1.083630 0.000000 6 H 2.162639 2.508320 3.049729 1.086884 1.752447 7 C 2.528556 2.725436 2.768189 1.508878 2.141446 8 H 2.870636 2.636006 3.214221 2.199537 3.076363 9 C 1.508878 2.135174 2.141446 2.528556 2.768189 10 H 2.199537 2.522658 3.076363 2.870636 3.214221 11 C 3.545060 3.892416 3.471296 2.504555 2.638246 12 H 3.833278 4.427388 3.648526 2.762007 2.449213 13 H 4.422307 4.599227 4.286039 3.485864 3.709069 14 C 2.504555 3.217774 2.638246 3.545060 3.471296 15 H 2.762007 3.537185 2.449213 3.833278 3.648526 16 H 3.485864 4.120073 3.709069 4.422307 4.286039 6 7 8 9 10 6 H 0.000000 7 C 2.135174 0.000000 8 H 2.522658 1.077023 0.000000 9 C 2.725436 3.863315 4.247169 0.000000 10 H 2.636006 4.247169 4.507748 1.077023 0.000000 11 C 3.217774 1.316095 2.072842 4.848673 5.351756 12 H 3.537185 2.092276 3.042256 4.948075 5.522496 13 H 4.120073 2.091820 2.416451 5.807160 6.301226 14 C 3.892416 4.848673 5.351756 1.316095 2.072842 15 H 4.427388 4.948075 5.522496 2.092276 3.042256 16 H 4.599227 5.807160 6.301226 2.091820 2.416451 11 12 13 14 15 11 C 0.000000 12 H 1.074583 0.000000 13 H 1.073388 1.824860 0.000000 14 C 5.642763 5.552876 6.619485 0.000000 15 H 5.552876 5.375575 6.483971 1.074583 0.000000 16 H 6.619485 6.483971 7.620947 1.073388 1.824860 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 0.558159 -0.308680 0.539322 2 1 0 0.425907 -1.176917 1.179627 3 1 0 0.451828 0.575194 1.157152 4 6 0 -0.558159 -0.308680 -0.539322 5 1 0 -0.451828 0.575194 -1.157152 6 1 0 -0.425907 -1.176917 -1.179627 7 6 0 -1.929622 -0.346696 0.088656 8 1 0 -2.156676 -1.234369 0.654750 9 6 0 1.929622 -0.346696 -0.088656 10 1 0 2.156676 -1.234369 -0.654750 11 6 0 -2.821381 0.617345 0.002066 12 1 0 -2.630297 1.517448 -0.552937 13 1 0 -3.780194 0.546835 0.479420 14 6 0 2.821381 0.617345 -0.002066 15 1 0 2.630297 1.517448 0.552937 16 1 0 3.780194 0.546835 -0.479420 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 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 213.2979188420 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000016447 -0.000050725 -0.000056513 2 1 0.000002447 0.000006779 0.000005342 3 1 0.000007187 0.000009978 0.000003736 4 6 0.000016869 0.000050874 0.000056255 5 1 0.000004030 -0.000006020 -0.000010615 6 1 -0.000000364 -0.000006044 -0.000006619 7 6 0.000002821 -0.000029277 -0.000005938 8 1 0.000007880 0.000002240 -0.000003876 9 6 -0.000007974 0.000027460 0.000009096 10 1 0.000006844 0.000002955 -0.000005154 11 6 -0.000008813 0.000021689 0.000010975 12 1 -0.000001622 -0.000000343 0.000005224 13 1 -0.000003778 -0.000003108 -0.000000384 14 6 -0.000001705 -0.000025400 -0.000004519 15 1 -0.000004972 -0.000001983 -0.000001182 16 1 -0.000002405 0.000000927 0.000004174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056513 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 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= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23348 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37407460D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045915 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R2 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R3 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R9 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R10 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R11 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R12 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A2 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A3 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A4 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A12 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A13 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A14 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A17 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A20 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A21 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D2 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D3 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D4 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D5 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D6 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D7 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D8 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D9 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D10 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D11 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D12 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D13 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D14 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D15 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D16 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D17 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D18 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D19 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D20 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D21 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D22 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D23 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D24 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D25 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D26 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D27 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D28 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D29 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6829 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7752 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6125 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0027 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3056 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3737 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0027 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3056 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6125 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5396 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.7526 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6999 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5396 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.7526 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6999 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8069 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8621 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3308 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9177 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.9284 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 55.9854 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.7638 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9177 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.1685 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -61.1685 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 55.9854 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 56.6059 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -124.4214 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 175.0091 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -6.0181 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -63.8164 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 115.1563 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.8164 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 115.1563 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 175.0091 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -6.0181 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.6059 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -124.4214 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 1.0232 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.1468 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9562 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.2138 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 1.0232 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9561 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796137 1.348310 -0.191927 2 1 0 -1.460162 1.951470 -1.031353 3 1 0 -2.876854 1.415665 -0.149897 4 6 0 -1.201788 1.936846 1.115746 5 1 0 -1.564149 1.360381 1.958739 6 1 0 -0.120215 1.833788 1.085806 7 6 0 -1.567587 3.391454 1.280120 8 1 0 -1.175307 4.056609 0.529345 9 6 0 -1.368270 -0.084401 -0.394367 10 1 0 -0.311270 -0.238259 -0.532418 11 6 0 -2.327020 3.869917 2.242639 12 1 0 -2.736752 3.237060 3.008367 13 1 0 -2.569007 4.913650 2.307636 14 6 0 -2.182802 -1.118150 -0.391591 15 1 0 -3.242645 -1.003751 -0.256047 16 1 0 -1.825695 -2.121269 -0.527190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 H 1.083630 1.752447 0.000000 4 C 1.552300 2.162639 2.163176 0.000000 5 H 2.163176 3.049729 2.484471 1.083630 0.000000 6 H 2.162639 2.508320 3.049729 1.086884 1.752447 7 C 2.528556 2.725436 2.768189 1.508878 2.141446 8 H 2.870636 2.636006 3.214221 2.199537 3.076363 9 C 1.508878 2.135174 2.141446 2.528556 2.768189 10 H 2.199537 2.522658 3.076363 2.870636 3.214221 11 C 3.545060 3.892416 3.471296 2.504555 2.638246 12 H 3.833278 4.427388 3.648526 2.762007 2.449213 13 H 4.422307 4.599227 4.286039 3.485864 3.709069 14 C 2.504555 3.217774 2.638246 3.545060 3.471296 15 H 2.762007 3.537185 2.449213 3.833278 3.648526 16 H 3.485864 4.120073 3.709069 4.422307 4.286039 6 7 8 9 10 6 H 0.000000 7 C 2.135174 0.000000 8 H 2.522658 1.077023 0.000000 9 C 2.725436 3.863315 4.247169 0.000000 10 H 2.636006 4.247169 4.507748 1.077023 0.000000 11 C 3.217774 1.316095 2.072842 4.848673 5.351756 12 H 3.537185 2.092276 3.042256 4.948075 5.522496 13 H 4.120073 2.091820 2.416451 5.807160 6.301226 14 C 3.892416 4.848673 5.351756 1.316095 2.072842 15 H 4.427388 4.948075 5.522496 2.092276 3.042256 16 H 4.599227 5.807160 6.301226 2.091820 2.416451 11 12 13 14 15 11 C 0.000000 12 H 1.074583 0.000000 13 H 1.073388 1.824860 0.000000 14 C 5.642763 5.552876 6.619485 0.000000 15 H 5.552876 5.375575 6.483971 1.074583 0.000000 16 H 6.619485 6.483971 7.620947 1.073388 1.824860 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 0.558159 -0.308680 0.539322 2 1 0 0.425907 -1.176917 1.179627 3 1 0 0.451828 0.575194 1.157152 4 6 0 -0.558159 -0.308680 -0.539322 5 1 0 -0.451828 0.575194 -1.157152 6 1 0 -0.425907 -1.176917 -1.179627 7 6 0 -1.929622 -0.346696 0.088656 8 1 0 -2.156676 -1.234369 0.654750 9 6 0 1.929622 -0.346696 -0.088656 10 1 0 2.156676 -1.234369 -0.654750 11 6 0 -2.821381 0.617345 0.002066 12 1 0 -2.630297 1.517448 -0.552937 13 1 0 -3.780194 0.546835 0.479420 14 6 0 2.821381 0.617345 -0.002066 15 1 0 2.630297 1.517448 0.552937 16 1 0 3.780194 0.546835 -0.479420 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464907 0.385503 0.389223 0.233633 -0.042666 -0.050094 2 H 0.385503 0.512173 -0.022514 -0.050094 0.003074 -0.000965 3 H 0.389223 -0.022514 0.488041 -0.042666 -0.001121 0.003074 4 C 0.233633 -0.050094 -0.042666 5.464907 0.389223 0.385503 5 H -0.042666 0.003074 -0.001121 0.389223 0.488041 -0.022514 6 H -0.050094 -0.000965 0.003074 0.385503 -0.022514 0.512173 7 C -0.081859 0.000337 0.000413 0.272591 -0.047386 -0.048110 8 H -0.000070 0.001577 0.000191 -0.040288 0.002134 -0.000486 9 C 0.272591 -0.048110 -0.047386 -0.081859 0.000413 0.000337 10 H -0.040288 -0.000486 0.002134 -0.000070 0.000191 0.001577 11 C 0.000823 0.000192 0.000842 -0.079776 0.001737 0.000964 12 H 0.000055 0.000004 0.000054 -0.001871 0.002201 0.000058 13 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 14 C -0.079776 0.000964 0.001737 0.000823 0.000842 0.000192 15 H -0.001871 0.000058 0.002201 0.000055 0.000054 0.000004 16 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 7 8 9 10 11 12 1 C -0.081859 -0.000070 0.272591 -0.040288 0.000823 0.000055 2 H 0.000337 0.001577 -0.048110 -0.000486 0.000192 0.000004 3 H 0.000413 0.000191 -0.047386 0.002134 0.000842 0.000054 4 C 0.272591 -0.040288 -0.081859 -0.000070 -0.079776 -0.001871 5 H -0.047386 0.002134 0.000413 0.000191 0.001737 0.002201 6 H -0.048110 -0.000486 0.000337 0.001577 0.000964 0.000058 7 C 5.269494 0.397885 0.004570 -0.000063 0.545288 -0.054735 8 H 0.397885 0.460062 -0.000063 0.000002 -0.040748 0.002314 9 C 0.004570 -0.000063 5.269494 0.397885 -0.000035 -0.000002 10 H -0.000063 0.000002 0.397885 0.460062 0.000000 0.000000 11 C 0.545288 -0.040748 -0.000035 0.000000 5.194367 0.399774 12 H -0.054735 0.002314 -0.000002 0.000000 0.399774 0.468200 13 H -0.051328 -0.002132 0.000001 0.000000 0.396082 -0.021613 14 C -0.000035 0.000000 0.545288 -0.040748 0.000000 0.000000 15 H -0.000002 0.000000 -0.054735 0.002314 0.000000 0.000000 16 H 0.000001 0.000000 -0.051328 -0.002132 0.000000 0.000000 13 14 15 16 1 C -0.000068 -0.079776 -0.001871 0.002631 2 H 0.000000 0.000964 0.000058 -0.000062 3 H -0.000009 0.001737 0.002201 0.000057 4 C 0.002631 0.000823 0.000055 -0.000068 5 H 0.000057 0.000842 0.000054 -0.000009 6 H -0.000062 0.000192 0.000004 0.000000 7 C -0.051328 -0.000035 -0.000002 0.000001 8 H -0.002132 0.000000 0.000000 0.000000 9 C 0.000001 0.545288 -0.054735 -0.051328 10 H 0.000000 -0.040748 0.002314 -0.002132 11 C 0.396082 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.466465 0.000000 0.000000 0.000000 14 C 0.000000 5.194367 0.399774 0.396082 15 H 0.000000 0.399774 0.468200 -0.021613 16 H 0.000000 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.452674 2 H 0.218349 3 H 0.225730 4 C -0.452674 5 H 0.225730 6 H 0.218349 7 C -0.207061 8 H 0.219624 9 C -0.207061 10 H 0.219624 11 C -0.419508 12 H 0.205563 13 H 0.209976 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 4 C -0.008595 7 C 0.012563 9 C 0.012563 11 C -0.003969 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= 5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= -41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= 1.9418 ZZXY= 0.0000 N-N= 2.132979188420D+02 E-N=-9.647767098095D+02 KE= 2.312831321587D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|SH2313|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.7961369661,1.3483097013,-0.1919274209|H,-1.46016 1736,1.9514703594,-1.0313530968|H,-2.8768543796,1.4156653559,-0.149896 8837|C,-1.2017881445,1.9368458562,1.1157463358|H,-1.5641489805,1.36038 0742,1.9587386697|H,-0.1202151038,1.8337878336,1.0858063758|C,-1.56758 74876,3.3914539112,1.280120304|H,-1.175306795,4.0566089418,0.529345149 1|C,-1.3682696789,-0.0844011509,-0.3943669269|H,-0.3112699797,-0.23825 86407,-0.5324183604|C,-2.3270201714,3.869916951,2.242638556|H,-2.73675 16799,3.2370604537,3.0083672939|H,-2.569007056,4.9136498846,2.30763588 59|C,-2.1828018095,-1.1181496556,-0.3915911147|H,-3.2426453478,-1.0037 505354,-0.2560467652|H,-1.8256948137,-2.1212688982,-0.5271902316||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1. 824e-005|Dipole=0.0649142,0.0229013,-0.0398111|Quadrupole=0.5511452,0. 7436043,-1.2947495,-0.1221511,-1.4474322,-0.5743177|PG=C01 [X(C6H10)]| |@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:00:33 2015.