Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; --------------------------- Anti Hexadiene Optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58567 -0.04716 -0.02693 C 0.77212 0.67845 0.01171 H -1.32933 0.56243 0.44239 H -0.50728 -0.97855 0.49389 H 1.51578 0.06886 -0.45761 H 0.69373 1.60985 -0.50911 C 1.17242 0.94092 1.47543 C 2.48172 0.98558 1.82227 H 0.41678 1.08801 2.21859 H 2.75985 1.16794 2.83927 H 3.23735 0.83849 1.07911 C -0.98597 -0.30962 -1.49065 C -1.74311 -1.38935 -1.80289 H -0.66629 0.36051 -2.26112 H -2.02124 -1.57171 -2.81989 H -2.06279 -2.05949 -1.03242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -150.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 90.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 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 -0.585671 -0.047161 -0.026934 2 6 0 0.772118 0.678453 0.011712 3 1 0 -1.329332 0.562434 0.442389 4 1 0 -0.507280 -0.978555 0.493893 5 1 0 1.515778 0.068859 -0.457611 6 1 0 0.693727 1.609847 -0.509115 7 6 0 1.172416 0.940917 1.475431 8 6 0 2.481720 0.985582 1.822266 9 1 0 0.416782 1.088012 2.218587 10 1 0 2.759849 1.167942 2.839266 11 1 0 3.237354 0.838488 1.079110 12 6 0 -0.985969 -0.309624 -1.490653 13 6 0 -1.743113 -1.389349 -1.802894 14 1 0 -0.666294 0.360513 -2.261123 15 1 0 -2.021243 -1.571710 -2.819894 16 1 0 -2.062788 -2.059486 -1.032424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 2.514809 1.540000 2.732978 2.732978 2.148263 8 C 3.727598 2.509019 4.075197 3.815302 2.640315 9 H 2.708485 2.272510 2.545589 2.845902 3.067328 10 H 4.569911 3.490808 4.778395 4.558767 3.691218 11 H 4.077159 2.691159 4.619116 4.203143 2.432625 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.727598 3.003658 2.640315 3.815302 14 H 2.272510 2.708485 2.790944 3.067328 2.845902 15 H 3.490808 4.569911 3.959267 3.691218 4.558768 16 H 2.691159 4.077159 3.096368 2.432624 4.203142 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.003658 1.355200 0.000000 9 H 2.790944 1.070000 2.105120 0.000000 10 H 3.959267 2.105120 1.070000 2.425200 0.000000 11 H 3.096367 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912914 13 C 4.075197 4.967682 6.052379 5.193724 6.954571 14 H 2.545589 4.204707 5.193724 4.665845 6.197126 15 H 4.778395 5.912915 6.954571 6.197126 7.898773 16 H 4.619116 5.075263 6.170433 5.159853 6.975966 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.170434 1.355200 0.000000 14 H 5.159853 1.070000 2.105120 0.000000 15 H 6.975967 2.105120 1.070000 2.425200 0.000000 16 H 6.399089 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609191 -0.470942 0.204111 2 6 0 0.609191 0.470942 0.204111 3 1 0 -0.582871 -1.088145 1.077763 4 1 0 -0.582871 -1.088146 -0.669540 5 1 0 0.582871 1.088146 -0.669541 6 1 0 0.582871 1.088146 1.077762 7 6 0 1.903335 -0.363798 0.204111 8 6 0 3.023687 0.123051 -0.382708 9 1 0 1.917937 -1.328173 0.667435 10 1 0 3.922865 -0.456932 -0.382708 11 1 0 3.009085 1.087426 -0.846031 12 6 0 -1.903335 0.363799 0.204111 13 6 0 -3.023687 -0.123051 -0.382708 14 1 0 -1.917937 1.328173 0.667434 15 1 0 -3.922865 0.456931 -0.382708 16 1 0 -3.009084 -1.087425 -0.846032 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999506 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 211.0228522711 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680423479 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 0.235495 0.385055 0.390349 -0.043420 -0.047788 2 C 0.235495 5.451894 -0.047788 -0.043420 0.390349 0.385055 3 H 0.385055 -0.047788 0.500974 -0.022764 0.003161 -0.001736 4 H 0.390349 -0.043420 -0.022764 0.482023 -0.001327 0.003161 5 H -0.043420 0.390349 0.003161 -0.001327 0.482023 -0.022764 6 H -0.047788 0.385055 -0.001736 0.003161 -0.022764 0.500974 7 C -0.079922 0.277474 -0.000954 0.000213 -0.044267 -0.046700 8 C 0.002988 -0.085221 0.000064 0.000156 -0.000123 -0.001315 9 H -0.002079 -0.032732 0.001798 0.000480 0.001708 0.001077 10 H -0.000073 0.002660 0.000001 -0.000003 0.000062 -0.000060 11 H 0.000022 -0.001515 0.000001 0.000007 0.001594 0.000265 12 C 0.277474 -0.079922 -0.046700 -0.044267 0.000213 -0.000954 13 C -0.085221 0.002988 -0.001315 -0.000123 0.000156 0.000064 14 H -0.032732 -0.002079 0.001077 0.001708 0.000480 0.001798 15 H 0.002660 -0.000073 -0.000060 0.000062 -0.000003 0.000001 16 H -0.001515 0.000022 0.000265 0.001594 0.000007 0.000001 7 8 9 10 11 12 1 C -0.079922 0.002988 -0.002079 -0.000073 0.000022 0.277474 2 C 0.277474 -0.085221 -0.032732 0.002660 -0.001515 -0.079922 3 H -0.000954 0.000064 0.001798 0.000001 0.000001 -0.046700 4 H 0.000213 0.000156 0.000480 -0.000003 0.000007 -0.044267 5 H -0.044267 -0.000123 0.001708 0.000062 0.001594 0.000213 6 H -0.046700 -0.001315 0.001077 -0.000060 0.000265 -0.000954 7 C 5.279350 0.540279 0.398170 -0.051098 -0.054058 0.004623 8 C 0.540279 5.213507 -0.038747 0.393695 0.400240 -0.000070 9 H 0.398170 -0.038747 0.446715 -0.001298 0.001977 0.000011 10 H -0.051098 0.393695 -0.001298 0.465166 -0.018942 0.000000 11 H -0.054058 0.400240 0.001977 -0.018942 0.462601 0.000000 12 C 0.004623 -0.000070 0.000011 0.000000 0.000000 5.279350 13 C -0.000070 0.000000 -0.000001 0.000000 0.000000 0.540279 14 H 0.000011 -0.000001 0.000002 0.000000 0.000000 0.398170 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058 13 14 15 16 1 C -0.085221 -0.032732 0.002660 -0.001515 2 C 0.002988 -0.002079 -0.000073 0.000022 3 H -0.001315 0.001077 -0.000060 0.000265 4 H -0.000123 0.001708 0.000062 0.001594 5 H 0.000156 0.000480 -0.000003 0.000007 6 H 0.000064 0.001798 0.000001 0.000001 7 C -0.000070 0.000011 0.000000 0.000000 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540279 0.398170 -0.051098 -0.054058 13 C 5.213507 -0.038747 0.393695 0.400240 14 H -0.038747 0.446715 -0.001298 0.001977 15 H 0.393695 -0.001298 0.465166 -0.018942 16 H 0.400240 0.001977 -0.018942 0.462601 Mulliken charges: 1 1 C -0.453186 2 C -0.453186 3 H 0.228921 4 H 0.232151 5 H 0.232151 6 H 0.228921 7 C -0.223050 8 C -0.425453 9 H 0.222919 10 H 0.209889 11 H 0.207809 12 C -0.223050 13 C -0.425453 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 2 C 0.007886 7 C -0.000132 8 C -0.007755 12 C -0.000132 13 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= -1076.4796 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1747 XXXZ= 0.0000 YYYX= -0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228522711D+02 E-N=-9.601092194565D+02 KE= 2.311245366698D+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 0.009972583 0.007526806 -0.035062759 2 6 -0.012776389 -0.002270827 0.034887076 3 1 -0.007518369 0.006104228 0.005749296 4 1 -0.001507732 -0.007567531 0.004956960 5 1 0.007257575 -0.003210923 -0.004596709 6 1 -0.000715930 0.009331481 -0.006265210 7 6 0.060371223 -0.000525222 -0.008570521 8 6 -0.054137429 -0.000971091 -0.005643752 9 1 -0.004861266 0.000966447 -0.000944170 10 1 0.005775700 0.000409339 0.000607837 11 1 0.004854502 -0.000269943 0.001963323 12 6 -0.033447835 -0.049944386 0.010257366 13 6 0.030821155 0.044679015 0.004182903 14 1 0.001881033 0.004620120 0.000757461 15 1 -0.003541698 -0.004597083 -0.000467877 16 1 -0.002427125 -0.004280428 -0.001811226 ------------------------------------------------------------------- Cartesian Forces: Max 0.060371223 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847569 RMS 0.009129283 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=-1.52241058D-02 EMin= 2.36824122D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859797 RMS(Int)= 0.00198804 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 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R2 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R3 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 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 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A4 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 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 0.01575 0.00000 0.06694 0.06694 2.16133 A14 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 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 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D11 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D12 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D13 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D14 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D15 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D16 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D17 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D18 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D19 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D20 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D21 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D22 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D23 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D24 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D25 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D26 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D27 0.00000 -0.00054 0.00000 -0.01345 -0.01347 -0.01348 D28 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D29 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.149665 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591006 -0.049336 -0.040092 2 6 0 0.776531 0.682356 0.024812 3 1 0 -1.342548 0.564861 0.445585 4 1 0 -0.517233 -0.987209 0.494676 5 1 0 1.528529 0.072270 -0.458219 6 1 0 0.699166 1.621997 -0.512798 7 6 0 1.223803 0.963159 1.454707 8 6 0 2.480773 0.980257 1.838306 9 1 0 0.450466 1.159328 2.173656 10 1 0 2.750942 1.191568 2.854940 11 1 0 3.272206 0.779218 1.142413 12 6 0 -1.033641 -0.338833 -1.469697 13 6 0 -1.737722 -1.392356 -1.818655 14 1 0 -0.745493 0.374518 -2.219044 15 1 0 -2.035449 -1.552008 -2.837016 16 1 0 -2.031272 -2.124628 -1.091569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552335 0.000000 3 H 1.085328 2.163643 0.000000 4 H 1.082139 2.163804 1.758544 0.000000 5 H 2.163804 1.082139 3.050015 2.493121 0.000000 6 H 2.163643 1.085328 2.490910 3.050015 1.758544 7 C 2.559903 1.524304 2.786239 2.785105 2.132095 8 C 3.744899 2.506381 4.090233 3.829401 2.646741 9 H 2.728775 2.225163 2.560180 2.891892 3.044779 10 H 4.592349 3.488154 4.791077 4.582455 3.704611 11 H 4.124224 2.736203 4.671988 4.230801 2.470264 12 C 1.524304 2.559903 2.140184 2.132095 2.785105 13 C 2.506381 3.744899 3.018881 2.646741 3.829401 14 H 2.225163 2.728775 2.737326 3.044779 2.891892 15 H 3.488154 4.592349 3.966953 3.704611 4.582455 16 H 2.736203 4.124224 3.173411 2.470264 4.230801 6 7 8 9 10 6 H 0.000000 7 C 2.140185 0.000000 8 C 3.018881 1.314311 0.000000 9 H 2.737326 1.073974 2.065592 0.000000 10 H 3.966953 2.084460 1.072934 2.399454 0.000000 11 H 3.173411 2.080220 1.072870 3.028227 1.836980 12 C 2.786239 3.917062 5.003397 4.209641 5.947073 13 C 4.090233 5.003397 6.066165 5.218985 6.976192 14 H 2.560180 4.209641 5.218985 4.619747 6.215943 15 H 4.791077 5.947073 6.976193 6.215943 7.926860 16 H 4.671988 5.158824 6.211524 5.254054 7.031477 11 12 13 14 15 11 H 0.000000 12 C 5.158824 0.000000 13 C 6.211524 1.314311 0.000000 14 H 5.254054 1.073974 2.065592 0.000000 15 H 7.031477 2.084460 1.072934 2.399454 0.000000 16 H 6.445919 2.080220 1.072870 3.028227 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 6 0 0.623218 0.462639 0.206762 3 1 0 -0.591910 -1.095810 1.087700 4 1 0 -0.595454 -1.095147 -0.670841 5 1 0 0.595454 1.095147 -0.670841 6 1 0 0.591910 1.095811 1.087699 7 6 0 1.932579 -0.317780 0.201834 8 6 0 3.031428 0.100163 -0.385759 9 1 0 1.936043 -1.259862 0.717479 10 1 0 3.934433 -0.478553 -0.356471 11 1 0 3.052853 1.033227 -0.914893 12 6 0 -1.932579 0.317780 0.201834 13 6 0 -3.031428 -0.100163 -0.385759 14 1 0 -1.936043 1.259862 0.717479 15 1 0 -3.934433 0.478552 -0.356471 16 1 0 -3.052853 -1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799308 1.2947869 1.2732418 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 211.3483126850 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.003132252 0.000603588 -0.006365312 2 6 -0.002423088 -0.001932967 0.006409746 3 1 -0.000163747 0.000580911 0.001213520 4 1 -0.001169605 0.000001487 0.002962920 5 1 0.000732789 0.000817358 -0.002990293 6 1 -0.000357139 0.000395532 -0.001246146 7 6 -0.002805036 -0.001958034 -0.005588999 8 6 -0.001334352 -0.000947001 0.000536480 9 1 -0.002583944 0.001505997 -0.000180002 10 1 0.002107631 0.000123988 -0.000561798 11 1 0.002967110 -0.000051542 0.001377135 12 6 0.003033138 0.001530445 0.005603282 13 6 0.001544371 0.000553281 -0.000523320 14 1 0.000185350 0.002990311 0.000029724 15 1 -0.001293075 -0.001650903 0.000612828 16 1 -0.001572655 -0.002562450 -0.001289767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006409746 RMS 0.002354372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871725 RMS 0.001852889 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 8.2455D-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=-2.57020207D-03 EMin= 2.34631009D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253942 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997612 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 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R2 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R3 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 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 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R9 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R10 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R11 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A2 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A3 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A4 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A5 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A6 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 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 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A14 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A17 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 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 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D11 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D12 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D13 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D14 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D15 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D16 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D17 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D18 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D19 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D20 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D21 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D22 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D23 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D24 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D25 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D26 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11234 D27 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D28 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D29 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.475864 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601141 -0.023913 -0.019279 2 6 0 0.761660 0.703809 0.002432 3 1 0 -1.337414 0.597116 0.486702 4 1 0 -0.519342 -0.953565 0.534456 5 1 0 1.502888 0.090643 -0.499737 6 1 0 0.670680 1.633519 -0.555378 7 6 0 1.221114 1.012019 1.411437 8 6 0 2.458140 0.889397 1.840200 9 1 0 0.457690 1.372034 2.080801 10 1 0 2.736074 1.147019 2.844270 11 1 0 3.246668 0.527401 1.205498 12 6 0 -1.073887 -0.307205 -1.429116 13 6 0 -1.649656 -1.424152 -1.816450 14 1 0 -0.928606 0.491528 -2.137209 15 1 0 -1.990489 -1.563866 -2.824460 16 1 0 -1.806323 -2.246620 -1.142160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545082 0.000000 3 H 1.088022 2.156852 0.000000 4 H 1.085157 2.161227 1.753891 0.000000 5 H 2.161227 1.085157 3.049081 2.499868 0.000000 6 H 2.156852 1.088022 2.488474 3.049081 1.753891 7 C 2.537856 1.513732 2.751971 2.767996 2.140307 8 C 3.694726 2.507962 4.040249 3.737228 2.650626 9 H 2.734982 2.204210 2.522706 2.958748 3.064895 10 H 4.550604 3.488665 4.738546 4.510590 3.717399 11 H 4.075495 2.766541 4.640618 4.101998 2.477771 12 C 1.513732 2.537856 2.134854 2.140307 2.767996 13 C 2.507962 3.694726 3.080183 2.650626 3.737228 14 H 2.204210 2.734982 2.657665 3.064895 2.958748 15 H 3.488665 4.550604 4.007511 3.717399 4.510590 16 H 2.766541 4.075495 3.310574 2.477771 4.101998 6 7 8 9 10 6 H 0.000000 7 C 2.134854 0.000000 8 C 3.080183 1.314956 0.000000 9 H 2.657665 1.077254 2.071866 0.000000 10 H 4.007511 2.089579 1.073207 2.413411 0.000000 11 H 3.310574 2.092878 1.075018 3.042690 1.824885 12 C 2.751971 3.882798 4.959385 4.181518 5.906979 13 C 4.040249 4.959385 5.966371 5.239096 6.896945 14 H 2.522707 4.181518 5.239096 4.526446 6.218897 15 H 4.738546 5.906979 6.896945 6.218897 7.862811 16 H 4.640618 5.128836 6.075748 5.348634 6.931218 11 12 13 14 15 11 H 0.000000 12 C 5.128836 0.000000 13 C 6.075748 1.314956 0.000000 14 H 5.348634 1.077254 2.071866 0.000000 15 H 6.931217 2.089579 1.073207 2.413411 0.000000 16 H 6.224099 2.092878 1.075018 3.042690 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 -0.480659 0.232759 2 6 0 0.604803 0.480659 0.232759 3 1 0 -0.544482 -1.118779 1.111938 4 1 0 -0.553229 -1.120836 -0.641930 5 1 0 0.553229 1.120836 -0.641930 6 1 0 0.544482 1.118779 1.111938 7 6 0 1.923601 -0.262277 0.246886 8 6 0 2.982212 0.076210 -0.455878 9 1 0 1.969623 -1.114793 0.903829 10 1 0 3.903110 -0.470828 -0.389031 11 1 0 2.974296 0.915650 -1.127401 12 6 0 -1.923601 0.262277 0.246886 13 6 0 -2.982212 -0.076210 -0.455878 14 1 0 -1.969623 1.114793 0.903829 15 1 0 -3.903110 0.470828 -0.389031 16 1 0 -2.974296 -0.915650 -1.127401 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937518 1.3154422 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 212.0453771868 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.000146876 -0.002077562 -0.000589124 2 6 0.001789548 -0.001001751 0.000692044 3 1 0.000350125 0.000206382 -0.000313676 4 1 -0.000861007 0.000717053 0.000183316 5 1 -0.000110097 0.001103344 -0.000244159 6 1 -0.000375093 -0.000159575 0.000312114 7 6 -0.001742287 0.000925779 -0.002002188 8 6 0.001208330 -0.001149026 0.000734278 9 1 0.000322008 0.000905281 -0.000285196 10 1 0.000042351 -0.000368365 0.000226716 11 1 -0.000217285 0.000219130 0.000129019 12 6 0.000147237 0.002064252 0.001902252 13 6 0.000300462 -0.001679274 -0.000639753 14 1 -0.000938605 0.000250570 0.000246565 15 1 0.000288356 -0.000251583 -0.000205992 16 1 -0.000057170 0.000295348 -0.000146213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077562 RMS 0.000884208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448635 RMS 0.000506106 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=-1.35698788D-03 EMin= 1.28323447D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709830 RMS(Int)= 0.03593914 Iteration 2 RMS(Cart)= 0.06572691 RMS(Int)= 0.00202378 Iteration 3 RMS(Cart)= 0.00318543 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 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R2 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R3 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 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 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R9 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R10 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R11 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A2 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A3 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A4 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A5 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A6 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 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 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A14 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A17 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 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 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D11 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D12 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D13 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D14 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D15 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D16 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D17 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D18 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D19 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D20 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D21 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D22 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D23 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D24 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D25 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D26 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D27 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D28 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D29 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.825976 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629038 0.029267 0.019624 2 6 0 0.734155 0.754482 -0.039942 3 1 0 -1.339220 0.659787 0.552447 4 1 0 -0.524833 -0.887127 0.591950 5 1 0 1.452411 0.129122 -0.560739 6 1 0 0.621502 1.666419 -0.624318 7 6 0 1.240579 1.108833 1.333068 8 6 0 2.395186 0.730742 1.839908 9 1 0 0.571518 1.715870 1.922174 10 1 0 2.703720 1.014732 2.828320 11 1 0 3.086376 0.111389 1.296795 12 6 0 -1.167249 -0.265495 -1.355377 13 6 0 -1.482921 -1.460041 -1.809656 14 1 0 -1.281772 0.596345 -1.993577 15 1 0 -1.863124 -1.609684 -2.802558 16 1 0 -1.369236 -2.349478 -1.216115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545245 0.000000 3 H 1.088951 2.158420 0.000000 4 H 1.085447 2.163151 1.748637 0.000000 5 H 2.163151 1.085447 3.051883 2.504186 0.000000 6 H 2.158420 1.088951 2.498502 3.051883 1.748637 7 C 2.527066 1.505718 2.732467 2.765826 2.142711 8 C 3.598810 2.508669 3.950744 3.563904 2.648372 9 H 2.811701 2.191032 2.577282 3.122031 3.075484 10 H 4.468466 3.489103 4.653058 4.363711 3.719650 11 H 3.929658 2.780895 4.521138 3.812436 2.473982 12 C 1.505718 2.527066 2.127326 2.142711 2.765826 13 C 2.508669 3.598810 3.177082 2.648372 3.563904 14 H 2.191032 2.811701 2.547463 3.075484 3.122031 15 H 3.489103 4.468466 4.084242 3.719650 4.363711 16 H 2.780895 3.929658 3.490615 2.473982 3.812436 6 7 8 9 10 6 H 0.000000 7 C 2.127326 0.000000 8 C 3.177082 1.316418 0.000000 9 H 2.547463 1.078510 2.074370 0.000000 10 H 4.084242 2.094138 1.073686 2.420534 0.000000 11 H 3.490615 2.098375 1.075320 3.047945 1.818797 12 C 2.732467 3.861885 4.888075 4.206123 5.841807 13 C 3.950744 4.888075 5.758347 5.313538 6.720363 14 H 2.577282 4.206123 5.313538 4.474498 6.269760 15 H 4.653058 5.841807 6.720363 6.269760 7.710409 16 H 4.521138 5.026866 5.744380 5.490213 6.653145 11 12 13 14 15 11 H 0.000000 12 C 5.026866 0.000000 13 C 5.744380 1.316418 0.000000 14 H 5.490213 1.078510 2.074370 0.000000 15 H 6.653145 2.094138 1.073686 2.420534 0.000000 16 H 5.676536 2.098375 1.075320 3.047945 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 6 0 0.573476 -0.285742 0.517756 3 1 0 -0.468412 -1.160226 -1.158110 4 1 0 -0.483463 0.588344 -1.154990 5 1 0 0.483463 0.588344 1.154990 6 1 0 0.468412 -1.160226 1.158110 7 6 0 1.925567 -0.319525 -0.143979 8 6 0 2.879057 0.572069 0.025945 9 1 0 2.085300 -1.152294 -0.810436 10 1 0 3.825883 0.495902 -0.474574 11 1 0 2.758927 1.427466 0.666397 12 6 0 -1.925567 -0.319525 0.143979 13 6 0 -2.879057 0.572069 -0.025945 14 1 0 -2.085300 -1.152294 0.810436 15 1 0 -3.825883 0.495902 0.474574 16 1 0 -2.758927 1.427466 -0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129472 1.3832624 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 212.9139739252 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.002764617 -0.002050128 0.003841194 2 6 0.003348584 0.000955469 -0.003804611 3 1 0.000920010 0.000203112 -0.000489043 4 1 0.000302280 0.000418321 -0.001153619 5 1 -0.000547601 0.000041548 0.001138253 6 1 -0.000694856 -0.000625187 0.000503141 7 6 -0.000251254 0.000584102 0.002445777 8 6 0.000455457 -0.001537816 0.000556488 9 1 0.001389555 0.000244195 -0.000172749 10 1 -0.000937490 0.000482410 0.000034797 11 1 -0.000888828 0.000840990 -0.001112717 12 6 -0.000276863 0.000405864 -0.002478856 13 6 0.001037715 -0.001261266 -0.000462926 14 1 -0.000981849 -0.001008452 0.000198290 15 1 0.000123133 0.001044169 -0.000085823 16 1 -0.000233376 0.001262670 0.001042403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841194 RMS 0.001361091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131317 RMS 0.000775749 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=-1.04502674D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733622 RMS(Int)= 0.00574835 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 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R2 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R3 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 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 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R9 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R10 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R11 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A2 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A3 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A4 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A5 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A6 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 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 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A14 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A17 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A18 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 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 2.14131 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D11 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D12 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D13 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D14 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D15 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D16 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D17 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D18 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D19 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D20 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D21 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D22 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D23 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D24 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D25 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D26 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D27 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D28 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D29 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.403962 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638350 0.045535 0.041157 2 6 0 0.726443 0.770128 -0.062541 3 1 0 -1.329844 0.678586 0.593256 4 1 0 -0.512214 -0.869740 0.608434 5 1 0 1.431406 0.127454 -0.577747 6 1 0 0.601809 1.666961 -0.665773 7 6 0 1.254451 1.147857 1.297723 8 6 0 2.344904 0.658064 1.847190 9 1 0 0.669818 1.878285 1.832614 10 1 0 2.678339 0.967145 2.819688 11 1 0 2.963035 -0.061856 1.342336 12 6 0 -1.208344 -0.253489 -1.321738 13 6 0 -1.394386 -1.459073 -1.814541 14 1 0 -1.473817 0.609662 -1.909890 15 1 0 -1.809728 -1.614611 -2.792171 16 1 0 -1.155468 -2.345745 -1.255991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548692 0.000000 3 H 1.087995 2.160270 0.000000 4 H 1.084177 2.161861 1.751018 0.000000 5 H 2.161861 1.084177 3.049508 2.485776 0.000000 6 H 2.160270 1.087995 2.508649 3.049508 1.751018 7 C 2.525227 1.507246 2.719388 2.768921 2.142411 8 C 3.540728 2.505803 3.882853 3.468693 2.645061 9 H 2.877428 2.196094 2.640820 3.232252 3.074942 10 H 4.423802 3.486539 4.594105 4.294580 3.715170 11 H 3.830741 2.769155 4.420202 3.642615 2.463421 12 C 1.507246 2.525227 2.133243 2.142411 2.768921 13 C 2.505803 3.540728 3.220441 2.645061 3.468692 14 H 2.196094 2.877428 2.508230 3.074942 3.232252 15 H 3.486539 4.423802 4.117057 3.715170 4.294580 16 H 2.769155 3.830740 3.549183 2.463421 3.642615 6 7 8 9 10 6 H 0.000000 7 C 2.133243 0.000000 8 C 3.220441 1.315636 0.000000 9 H 2.508230 1.077696 2.072454 0.000000 10 H 4.117057 2.092006 1.073527 2.416330 0.000000 11 H 3.549183 2.093956 1.074824 3.043577 1.822762 12 C 2.719388 3.858848 4.847536 4.245219 5.809274 13 C 3.882853 4.847536 5.645603 5.357297 6.629457 14 H 2.640820 4.245219 5.357297 4.495654 6.303737 15 H 4.594105 5.809274 6.629457 6.303737 7.635520 16 H 4.420202 4.953223 5.559245 5.541983 6.502651 11 12 13 14 15 11 H 0.000000 12 C 4.953223 0.000000 13 C 5.559245 1.315636 0.000000 14 H 5.541983 1.077696 2.072454 0.000000 15 H 6.502651 2.092006 1.073527 2.416330 0.000000 16 H 5.378617 2.093956 1.074824 3.043577 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 6 0 0.555723 -0.302450 0.539244 3 1 0 -0.420034 -1.169807 -1.181906 4 1 0 -0.449211 0.580816 -1.158870 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 6 0 2.822791 0.614108 -0.007903 9 1 0 2.159730 -1.250539 -0.623131 10 1 0 3.789021 0.527059 -0.467557 11 1 0 2.636288 1.524953 0.531380 12 6 0 -1.927620 -0.347072 0.083408 13 6 0 -2.822791 0.614108 0.007903 14 1 0 -2.159730 -1.250539 0.623131 15 1 0 -3.789021 0.527059 0.467557 16 1 0 -2.636288 1.524953 -0.531380 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002224 1.4220081 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 213.3721842882 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692525851 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 -0.001188755 -0.000819726 0.001399470 2 6 0.001381557 0.000458269 -0.001387385 3 1 0.000374423 -0.000281646 -0.000517329 4 1 0.000250388 0.000093240 -0.000480039 5 1 -0.000230234 -0.000131021 0.000481301 6 1 0.000010702 -0.000440288 0.000541464 7 6 0.000266325 0.002175343 0.000188144 8 6 0.001459686 0.000167439 -0.000090630 9 1 -0.000037444 -0.000821264 0.000285485 10 1 -0.000637566 -0.000331064 0.000259267 11 1 -0.000586064 -0.000205641 -0.000162248 12 6 -0.001948357 0.000977787 -0.000293543 13 6 -0.000954933 -0.001113563 0.000122235 14 1 0.000710289 -0.000440048 -0.000243323 15 1 0.000637226 0.000331662 -0.000259278 16 1 0.000492758 0.000380522 0.000156409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175343 RMS 0.000752512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833922 RMS 0.000448554 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=-4.23008434D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280155 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 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R2 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R3 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 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 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R9 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R10 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R11 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A2 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A3 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A4 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A5 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A6 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 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 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A14 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A17 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A19 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 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 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D11 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D12 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D13 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D14 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D15 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D16 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D17 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D18 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D19 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D20 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D21 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D22 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D23 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D24 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D25 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D26 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D27 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D28 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D29 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.049080 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643227 0.052430 0.044488 2 6 0 0.723532 0.777832 -0.066360 3 1 0 -1.331860 0.686501 0.597012 4 1 0 -0.512184 -0.862071 0.610952 5 1 0 1.425096 0.131559 -0.580659 6 1 0 0.596469 1.672836 -0.669990 7 6 0 1.257635 1.155991 1.293473 8 6 0 2.345169 0.653840 1.838699 9 1 0 0.669295 1.873574 1.840474 10 1 0 2.671237 0.941173 2.820137 11 1 0 2.954440 -0.068386 1.326684 12 6 0 -1.216986 -0.251391 -1.317830 13 6 0 -1.391264 -1.461197 -1.805837 14 1 0 -1.469399 0.607070 -1.917507 15 1 0 -1.784206 -1.623171 -2.791466 16 1 0 -1.145693 -2.341426 -1.240265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551298 0.000000 3 H 1.086989 2.161721 0.000000 4 H 1.083681 2.162181 1.752181 0.000000 5 H 2.162181 1.083681 3.048881 2.481993 0.000000 6 H 2.161721 1.086989 2.509303 3.048881 1.752181 7 C 2.528060 1.509111 2.722308 2.769597 2.142399 8 C 3.537145 2.504861 3.881159 3.459742 2.640569 9 H 2.874865 2.199911 2.638174 3.223565 3.076968 10 H 4.413589 3.485987 4.586059 4.273916 3.711301 11 H 3.821234 2.762899 4.413008 3.627629 2.452922 12 C 1.509111 2.528060 2.135289 2.142399 2.769597 13 C 2.504861 3.537145 3.223325 2.640569 3.459742 14 H 2.199911 2.874865 2.519530 3.076968 3.223565 15 H 3.485987 4.413589 4.125650 3.711301 4.273916 16 H 2.762899 3.821234 3.546631 2.452922 3.627629 6 7 8 9 10 6 H 0.000000 7 C 2.135289 0.000000 8 C 3.223325 1.316114 0.000000 9 H 2.519530 1.077163 2.072753 0.000000 10 H 4.125650 2.091679 1.073360 2.415964 0.000000 11 H 3.546631 2.092689 1.074700 3.042544 1.824778 12 C 2.722308 3.863078 4.844797 4.248343 5.802005 13 C 3.881159 4.844797 5.631781 5.353708 6.608702 14 H 2.638174 4.248343 5.353708 4.505604 6.300933 15 H 4.586059 5.802005 6.608702 6.300933 7.610317 16 H 4.413008 4.942442 5.535138 5.527329 6.467710 11 12 13 14 15 11 H 0.000000 12 C 4.942442 0.000000 13 C 5.535138 1.316114 0.000000 14 H 5.527329 1.077163 2.072753 0.000000 15 H 6.467710 2.091679 1.073360 2.415964 0.000000 16 H 5.344813 2.092689 1.074700 3.042544 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 6 0 0.554924 -0.308450 0.541932 3 1 0 -0.417514 -1.175347 -1.183145 4 1 0 -0.446193 0.576419 -1.158009 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 6 0 2.815884 0.619986 -0.006152 9 1 0 2.161870 -1.244121 -0.633589 10 1 0 3.774207 0.548915 -0.484343 11 1 0 2.618706 1.528485 0.533042 12 6 0 -1.929942 -0.350595 0.078521 13 6 0 -2.815884 0.619986 0.006152 14 1 0 -2.161870 -1.244121 0.633589 15 1 0 -3.774208 0.548915 0.484343 16 1 0 -2.618706 1.528485 -0.533042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517451 1.4261406 1.3802677 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 213.3581623890 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.000937462 -0.000136181 0.000366186 2 6 0.000645632 0.000683248 -0.000384471 3 1 0.000040329 -0.000063435 -0.000002340 4 1 -0.000024728 -0.000021501 -0.000108057 5 1 0.000028626 0.000014193 0.000108301 6 1 0.000030099 -0.000068589 0.000006751 7 6 -0.000438334 -0.000589857 0.000237045 8 6 -0.000091304 -0.000256304 0.000084858 9 1 0.000149589 0.000099334 -0.000176125 10 1 0.000148835 0.000188750 -0.000074387 11 1 0.000007794 0.000176808 -0.000070548 12 6 0.000740331 0.000023708 -0.000218116 13 6 0.000265924 -0.000071041 -0.000073914 14 1 -0.000170675 -0.000059789 0.000174799 15 1 -0.000241640 -0.000014776 0.000068572 16 1 -0.000153016 0.000095431 0.000061447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937462 RMS 0.000280641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558688 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 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=-4.20971883D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599664 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 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R2 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R3 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 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 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R9 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R10 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R11 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A2 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A3 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A4 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A5 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A6 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 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 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A14 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A17 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 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 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D11 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D12 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D13 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D14 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D15 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D16 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D17 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D18 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D19 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D20 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D21 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D22 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D23 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D24 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D25 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D26 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D27 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D28 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D29 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.055705 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644179 0.052496 0.039782 2 6 0 0.723877 0.778904 -0.061692 3 1 0 -1.337402 0.685892 0.587033 4 1 0 -0.517039 -0.862308 0.606542 5 1 0 1.427876 0.135685 -0.576379 6 1 0 0.599786 1.677615 -0.660150 7 6 0 1.253417 1.147924 1.302433 8 6 0 2.352238 0.659594 1.837726 9 1 0 0.656812 1.852102 1.857498 10 1 0 2.679573 0.945054 2.819320 11 1 0 2.972210 -0.045201 1.314627 12 6 0 -1.207693 -0.252838 -1.326472 13 6 0 -1.400005 -1.463817 -1.804970 14 1 0 -1.444151 0.604614 -1.933730 15 1 0 -1.792095 -1.627890 -2.790621 16 1 0 -1.175171 -2.342665 -1.228940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552270 0.000000 3 H 1.086845 2.162953 0.000000 4 H 1.083627 2.163327 1.752227 0.000000 5 H 2.163327 1.083627 3.050085 2.485555 0.000000 6 H 2.162953 1.086845 2.508322 3.050085 1.752227 7 C 2.528858 1.509114 2.727199 2.767637 2.141261 8 C 3.546785 2.504713 3.895943 3.473435 2.637581 9 H 2.869713 2.199896 2.636478 3.211049 3.076424 10 H 4.423779 3.486056 4.602865 4.287339 3.708450 11 H 3.835758 2.761957 4.431326 3.652931 2.448181 12 C 1.509114 2.528858 2.135308 2.141261 2.767637 13 C 2.504713 3.546785 3.216651 2.637581 3.473435 14 H 2.199896 2.869713 2.524331 3.076424 3.211049 15 H 3.486056 4.423779 4.119330 3.708450 4.287339 16 H 2.761957 3.835758 3.535001 2.448181 3.652931 6 7 8 9 10 6 H 0.000000 7 C 2.135308 0.000000 8 C 3.216651 1.316212 0.000000 9 H 2.524331 1.076987 2.072905 0.000000 10 H 4.119330 2.091895 1.073389 2.416485 0.000000 11 H 3.535001 2.092354 1.074585 3.042291 1.824923 12 C 2.727199 3.863980 4.849515 4.247919 5.808044 13 C 3.895943 4.849515 5.644239 5.351587 6.620399 14 H 2.636478 4.247919 5.351587 4.510397 6.301785 15 H 4.602865 5.808044 6.620399 6.301785 7.621503 16 H 4.431326 4.948748 5.555233 5.520718 6.485103 11 12 13 14 15 11 H 0.000000 12 C 4.948748 0.000000 13 C 5.555233 1.316212 0.000000 14 H 5.520718 1.076987 2.072905 0.000000 15 H 6.485103 2.091895 1.073389 2.416485 0.000000 16 H 5.380412 2.092354 1.074585 3.042291 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 6 0 0.558791 -0.309741 0.538645 3 1 0 -0.428354 -1.178357 -1.178742 4 1 0 -0.452832 0.573568 -1.157341 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 6 0 2.822119 0.617563 -0.000835 9 1 0 2.156211 -1.231201 -0.660814 10 1 0 3.780484 0.548743 -0.479336 11 1 0 2.631687 1.515397 0.558060 12 6 0 -1.929851 -0.345847 0.090893 13 6 0 -2.822119 0.617563 0.000835 14 1 0 -2.156211 -1.231201 0.660814 15 1 0 -3.780484 0.548743 0.479336 16 1 0 -2.631687 1.515397 -0.558060 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161090 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 213.2745558379 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.000110491 -0.000114683 -0.000160635 2 6 0.000152291 0.000036326 0.000163253 3 1 0.000024571 0.000076666 0.000006241 4 1 0.000048555 0.000013615 0.000016055 5 1 -0.000037913 -0.000033563 -0.000015388 6 1 -0.000077141 0.000021880 -0.000009535 7 6 0.000090413 -0.000104302 -0.000069794 8 6 -0.000136091 0.000040130 -0.000028265 9 1 -0.000026463 0.000025774 -0.000004750 10 1 0.000012124 0.000004374 -0.000009933 11 1 0.000004679 0.000000911 0.000009864 12 6 0.000034233 -0.000129347 0.000077601 13 6 0.000041755 0.000136698 0.000022357 14 1 -0.000006773 0.000036526 0.000002669 15 1 -0.000010659 -0.000007115 0.000010023 16 1 -0.000003089 -0.000003890 -0.000009765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163253 RMS 0.000066805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127958 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=-2.42031148D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331408 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 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R2 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R3 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 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 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R9 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A2 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A3 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A4 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A5 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A6 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 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 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A14 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 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 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D11 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D12 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D13 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D14 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D15 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D16 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D17 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D18 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D19 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D20 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D21 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D22 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D23 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D24 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D25 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D26 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D27 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D28 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D29 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009591 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643659 0.051604 0.040626 2 6 0 0.724351 0.777933 -0.062474 3 1 0 -1.335691 0.685249 0.589173 4 1 0 -0.515572 -0.863351 0.606935 5 1 0 1.427934 0.133868 -0.576677 6 1 0 0.599425 1.675726 -0.662206 7 6 0 1.253992 1.149142 1.300756 8 6 0 2.350691 0.659047 1.838494 9 1 0 0.658903 1.856672 1.853251 10 1 0 2.678069 0.946427 2.819513 11 1 0 2.969109 -0.049061 1.318043 12 6 0 -1.209070 -0.252551 -1.324845 13 6 0 -1.398667 -1.462877 -1.805751 14 1 0 -1.449227 0.605639 -1.929670 15 1 0 -1.792390 -1.625888 -2.790926 16 1 0 -1.170144 -2.342414 -1.232236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552300 0.000000 3 H 1.086884 2.162639 0.000000 4 H 1.083630 2.163176 1.752447 0.000000 5 H 2.163176 1.083630 3.049729 2.484471 0.000000 6 H 2.162639 1.086884 2.508320 3.049729 1.752447 7 C 2.528556 1.508878 2.725436 2.768189 2.141446 8 C 3.545060 2.504555 3.892416 3.471296 2.638246 9 H 2.870636 2.199537 2.636006 3.214221 3.076363 10 H 4.422307 3.485864 4.599227 4.286039 3.709069 11 H 3.833278 2.762007 4.427388 3.648526 2.449213 12 C 1.508878 2.528556 2.135174 2.141446 2.768189 13 C 2.504555 3.545060 3.217774 2.638246 3.471296 14 H 2.199537 2.870636 2.522658 3.076363 3.214221 15 H 3.485864 4.422307 4.120073 3.709069 4.286039 16 H 2.762007 3.833278 3.537185 2.449213 3.648526 6 7 8 9 10 6 H 0.000000 7 C 2.135174 0.000000 8 C 3.217774 1.316095 0.000000 9 H 2.522658 1.077023 2.072842 0.000000 10 H 4.120073 2.091820 1.073388 2.416451 0.000000 11 H 3.537185 2.092276 1.074583 3.042256 1.824860 12 C 2.725436 3.863315 4.848673 4.247169 5.807160 13 C 3.892416 4.848673 5.642763 5.351756 6.619485 14 H 2.636006 4.247169 5.351756 4.507748 6.301226 15 H 4.599227 5.807160 6.619485 6.301226 7.620947 16 H 4.427388 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549880 0.547760 0.308680 2 6 0 0.549880 -0.547760 0.308680 3 1 0 -1.187544 0.403308 1.176917 4 1 0 -1.165567 0.429653 -0.575194 5 1 0 1.165567 -0.429653 -0.575194 6 1 0 1.187544 -0.403308 1.176917 7 6 0 -0.051799 -1.930963 0.346696 8 6 0 0.051799 -2.820906 -0.617345 9 1 0 -0.613455 -2.168783 1.234369 10 1 0 -0.407162 -3.788658 -0.546835 11 1 0 0.603054 -2.619261 -1.517448 12 6 0 0.051799 1.930963 0.346696 13 6 0 -0.051799 2.820906 -0.617345 14 1 0 0.613455 2.168783 1.234369 15 1 0 0.407162 3.788658 -0.546835 16 1 0 -0.603054 2.619261 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.504783 0.504783 -0.495170 0.495170 Ang= 119.37 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065750 -0.000035495 -0.000021315 2 6 0.000065507 0.000035950 0.000021300 3 1 0.000006628 0.000005091 0.000003259 4 1 0.000005520 0.000010872 0.000004064 5 1 -0.000011986 0.000001248 -0.000004469 6 1 -0.000007828 -0.000002841 -0.000003334 7 6 -0.000012909 -0.000011287 -0.000024623 8 6 0.000016378 0.000002096 0.000019897 9 1 -0.000003743 0.000008197 -0.000000969 10 1 -0.000000862 -0.000004777 -0.000000713 11 1 0.000005088 -0.000001890 -0.000000762 12 6 0.000015878 0.000005722 0.000024809 13 6 -0.000010315 -0.000013461 -0.000019517 14 1 -0.000004743 0.000007710 0.000000437 15 1 0.000004425 -0.000001902 0.000000936 16 1 -0.000001288 -0.000005233 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065750 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 0.23349 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=-1.37404905D-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 ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R2 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 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 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R9 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R10 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A2 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A3 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A4 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A5 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A6 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 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 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A14 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 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 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D11 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D12 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D13 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D14 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D15 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D16 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D17 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D18 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D19 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D20 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D21 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D22 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D23 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D24 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D25 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D26 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D27 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D28 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D29 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7752 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0027 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3737 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6829 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6125 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.3056 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.0027 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.3056 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.6125 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.7526 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5396 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8621 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8069 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3308 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.9177 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.9284 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 55.9854 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 60.7638 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 177.9177 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -61.1685 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -61.1685 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 55.9854 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 115.1563 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -63.8164 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -124.4214 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 56.6059 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -6.0181 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 175.0091 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 115.1563 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -63.8164 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -6.0181 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 175.0091 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -124.4214 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 56.6059 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.1468 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 1.0232 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2138 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9562 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.1468 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643659 0.051604 0.040626 2 6 0 0.724351 0.777933 -0.062474 3 1 0 -1.335691 0.685249 0.589173 4 1 0 -0.515572 -0.863351 0.606935 5 1 0 1.427934 0.133868 -0.576677 6 1 0 0.599425 1.675726 -0.662206 7 6 0 1.253992 1.149142 1.300756 8 6 0 2.350691 0.659047 1.838494 9 1 0 0.658903 1.856672 1.853251 10 1 0 2.678069 0.946427 2.819513 11 1 0 2.969109 -0.049061 1.318043 12 6 0 -1.209070 -0.252551 -1.324845 13 6 0 -1.398667 -1.462877 -1.805751 14 1 0 -1.449227 0.605639 -1.929670 15 1 0 -1.792390 -1.625888 -2.790926 16 1 0 -1.170144 -2.342414 -1.232236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552300 0.000000 3 H 1.086884 2.162639 0.000000 4 H 1.083630 2.163176 1.752447 0.000000 5 H 2.163176 1.083630 3.049729 2.484471 0.000000 6 H 2.162639 1.086884 2.508320 3.049729 1.752447 7 C 2.528556 1.508878 2.725436 2.768189 2.141446 8 C 3.545060 2.504555 3.892416 3.471296 2.638246 9 H 2.870636 2.199537 2.636006 3.214221 3.076363 10 H 4.422307 3.485864 4.599227 4.286039 3.709069 11 H 3.833278 2.762007 4.427388 3.648526 2.449213 12 C 1.508878 2.528556 2.135174 2.141446 2.768189 13 C 2.504555 3.545060 3.217774 2.638246 3.471296 14 H 2.199537 2.870636 2.522658 3.076363 3.214221 15 H 3.485864 4.422307 4.120073 3.709069 4.286039 16 H 2.762007 3.833278 3.537185 2.449213 3.648526 6 7 8 9 10 6 H 0.000000 7 C 2.135174 0.000000 8 C 3.217774 1.316095 0.000000 9 H 2.522658 1.077023 2.072842 0.000000 10 H 4.120073 2.091820 1.073388 2.416451 0.000000 11 H 3.537185 2.092276 1.074583 3.042256 1.824860 12 C 2.725436 3.863315 4.848673 4.247169 5.807160 13 C 3.892416 4.848673 5.642763 5.351756 6.619485 14 H 2.636006 4.247169 5.351756 4.507748 6.301226 15 H 4.599227 5.807160 6.619485 6.301226 7.620947 16 H 4.427388 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 0.645354 0.308680 2 6 0 0.431192 -0.645354 0.308680 3 1 0 -1.084818 0.629355 1.176917 4 1 0 -1.058082 0.650855 -0.575194 5 1 0 1.058082 -0.650855 -0.575194 6 1 0 1.084818 -0.629355 1.176917 7 6 0 -0.431192 -1.882916 0.346696 8 6 0 -0.504946 -2.775828 -0.617345 9 1 0 -1.028693 -2.005427 1.234369 10 1 0 -1.145564 -3.634197 -0.546835 11 1 0 0.075230 -2.686734 -1.517448 12 6 0 0.431192 1.882916 0.346696 13 6 0 0.504946 2.775828 -0.617345 14 1 0 1.028693 2.005427 1.234369 15 1 0 1.145564 3.634197 -0.546835 16 1 0 -0.075230 2.686734 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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 0.233633 0.385503 0.389223 -0.042666 -0.050094 2 C 0.233633 5.464907 -0.050094 -0.042666 0.389223 0.385503 3 H 0.385503 -0.050094 0.512173 -0.022514 0.003074 -0.000965 4 H 0.389223 -0.042666 -0.022514 0.488041 -0.001121 0.003074 5 H -0.042666 0.389223 0.003074 -0.001121 0.488041 -0.022514 6 H -0.050094 0.385503 -0.000965 0.003074 -0.022514 0.512173 7 C -0.081859 0.272591 0.000337 0.000413 -0.047386 -0.048110 8 C 0.000823 -0.079776 0.000192 0.000842 0.001737 0.000964 9 H -0.000070 -0.040288 0.001577 0.000191 0.002134 -0.000486 10 H -0.000068 0.002631 0.000000 -0.000009 0.000057 -0.000062 11 H 0.000055 -0.001871 0.000004 0.000054 0.002201 0.000058 12 C 0.272591 -0.081859 -0.048110 -0.047386 0.000413 0.000337 13 C -0.079776 0.000823 0.000964 0.001737 0.000842 0.000192 14 H -0.040288 -0.000070 -0.000486 0.002134 0.000191 0.001577 15 H 0.002631 -0.000068 -0.000062 0.000057 -0.000009 0.000000 16 H -0.001871 0.000055 0.000058 0.002201 0.000054 0.000004 7 8 9 10 11 12 1 C -0.081859 0.000823 -0.000070 -0.000068 0.000055 0.272591 2 C 0.272591 -0.079776 -0.040288 0.002631 -0.001871 -0.081859 3 H 0.000337 0.000192 0.001577 0.000000 0.000004 -0.048110 4 H 0.000413 0.000842 0.000191 -0.000009 0.000054 -0.047386 5 H -0.047386 0.001737 0.002134 0.000057 0.002201 0.000413 6 H -0.048110 0.000964 -0.000486 -0.000062 0.000058 0.000337 7 C 5.269494 0.545288 0.397885 -0.051328 -0.054735 0.004570 8 C 0.545288 5.194367 -0.040748 0.396082 0.399774 -0.000035 9 H 0.397885 -0.040748 0.460062 -0.002132 0.002314 -0.000063 10 H -0.051328 0.396082 -0.002132 0.466465 -0.021613 0.000001 11 H -0.054735 0.399774 0.002314 -0.021613 0.468200 -0.000002 12 C 0.004570 -0.000035 -0.000063 0.000001 -0.000002 5.269494 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 13 14 15 16 1 C -0.079776 -0.040288 0.002631 -0.001871 2 C 0.000823 -0.000070 -0.000068 0.000055 3 H 0.000964 -0.000486 -0.000062 0.000058 4 H 0.001737 0.002134 0.000057 0.002201 5 H 0.000842 0.000191 -0.000009 0.000054 6 H 0.000192 0.001577 0.000000 0.000004 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545288 0.397885 -0.051328 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken charges: 1 1 C -0.452674 2 C -0.452674 3 H 0.218349 4 H 0.225730 5 H 0.225730 6 H 0.218349 7 C -0.207061 8 C -0.419508 9 H 0.219624 10 H 0.209976 11 H 0.205563 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 2 C -0.008595 7 C 0.012563 8 C -0.003969 12 C 0.012563 13 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7952 YY= -67.1015 ZZ= -37.1324 XY= 175.0838 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.2145 YY= -28.0918 ZZ= 1.8773 XY= 175.0838 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8938 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1915 XYZ= -61.7385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.9998 YYYY= -1592.2925 ZZZZ= -120.6280 XXXY= 112.0124 XXXZ= 0.0000 YYYX= 1302.8057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= 96.8207 XXZZ= -25.9593 YYZZ= -192.9405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 85.4213 N-N= 2.132979188130D+02 E-N=-9.647767097508D+02 KE= 2.312831321605D+02 Symmetry A KE= 1.169401543478D+02 Symmetry B KE= 1.143429778127D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|AMS111|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Anti Hexadiene Optimisation||0 ,1|C,-0.6436591094,0.0516035756,0.0406260853|C,0.7243511017,0.77793298 16,-0.0624740531|H,-1.3356906938,0.6852485433,0.5891732032|H,-0.515571 6104,-0.8633506001,0.6069351241|H,1.4279341993,0.1338676984,-0.5766765 563|H,0.5994254478,1.6757263459,-0.6622058728|C,1.2539915634,1.1491422 919,1.300756368|C,2.3506913539,0.659046571,1.8384942422|H,0.6589031486 ,1.85667206,1.8532507984|H,2.6780686659,0.9464270369,2.8195127463|H,2. 9691092856,-0.0490614867,1.3180425194|C,-1.2090703868,-0.2525510645,-1 .3248454795|C,-1.3986674196,-1.4628771886,-1.8057507779|H,-1.449226976 6,0.6056390816,-1.9296703924|H,-1.7923904143,-1.6258884502,-2.79092602 83|H,-1.1701441862,-2.3424142419,-1.2322357749||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=-0 .0374111,0.0701295,-0.0023439|Quadrupole=-96.9183918,-25.0019437,121.9 203355,-51.0914694,40.5396592,25.6544338|PG=C02 [X(C6H10)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 10:55:14 2013.