Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1128. 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 28-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.chk %rwf=anti1.rwf %NoSave 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; ----- anti1 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95581 2.61797 0.3575 H 1.49232 1.69392 0.30098 C 1.62211 3.77538 0.58772 H 1.0856 4.69943 0.64424 H 2.68471 3.76517 0.71295 C -0.57354 2.63266 0.17725 H -1.04607 2.50659 1.12894 H -0.87349 3.56719 -0.24889 C -0.99109 1.48379 -0.75941 H -0.51856 1.60986 -1.71111 H -0.69114 0.54926 -0.33328 C -2.52043 1.49848 -0.93967 H -3.14847 1.86006 -0.15244 C -3.07082 1.05346 -2.09535 H -2.44278 0.69189 -2.88258 H -4.13342 1.06367 -2.22059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0002 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 0.955806 2.617969 0.357501 2 1 0 1.492317 1.693923 0.300975 3 6 0 1.622115 3.775380 0.587715 4 1 0 1.085604 4.699426 0.644244 5 1 0 2.684711 3.765170 0.712955 6 6 0 -0.573538 2.632664 0.177250 7 1 0 -1.046070 2.506591 1.128942 8 1 0 -0.873485 3.567191 -0.248885 9 6 0 -0.991091 1.483790 -0.759413 10 1 0 -0.518559 1.609862 -1.711106 11 1 0 -0.691144 0.549262 -0.333279 12 6 0 -2.520435 1.498485 -0.939665 13 1 0 -3.148473 1.860062 -0.152436 14 6 0 -3.070821 1.053463 -2.095346 15 1 0 -2.442783 0.691886 -2.882575 16 1 0 -4.133417 1.063672 -2.220585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.790944 3.003658 3.096367 3.959267 8 H 2.148263 3.067328 2.640315 2.432625 3.691218 9 C 2.514809 2.708485 3.727598 4.077159 4.569911 10 H 2.732978 2.845902 3.815302 4.203143 4.558767 11 H 2.732978 2.545589 4.075197 4.619117 4.778395 12 C 3.875582 4.204707 4.967682 5.075264 5.912914 13 H 4.204707 4.665845 5.193724 5.159853 6.197126 14 C 4.967682 5.193724 6.052379 6.170434 6.954571 15 H 5.075263 5.159853 6.170433 6.399089 6.975966 16 H 5.912915 6.197126 6.954571 6.975968 7.898773 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569911 4.778395 4.558768 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 1.903335 -0.363798 0.204111 2 1 0 1.917937 -1.328173 0.667435 3 6 0 3.023687 0.123050 -0.382708 4 1 0 3.009085 1.087426 -0.846030 5 1 0 3.922865 -0.456932 -0.382708 6 6 0 0.609191 0.470942 0.204111 7 1 0 0.582871 1.088146 1.077762 8 1 0 0.582871 1.088145 -0.669541 9 6 0 -0.609191 -0.470942 0.204111 10 1 0 -0.582871 -1.088146 -0.669540 11 1 0 -0.582871 -1.088145 1.077763 12 6 0 -1.903335 0.363799 0.204111 13 1 0 -1.917937 1.328173 0.667434 14 6 0 -3.023687 -0.123051 -0.382708 15 1 0 -3.009084 -1.087425 -0.846032 16 1 0 -3.922865 0.456931 -0.382707 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999514 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 211.0228520568 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) = -231.680423480 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 5.279350 0.398170 0.540279 -0.054058 -0.051098 0.277474 2 H 0.398170 0.446715 -0.038747 0.001977 -0.001298 -0.032732 3 C 0.540279 -0.038747 5.213507 0.400240 0.393695 -0.085221 4 H -0.054058 0.001977 0.400240 0.462601 -0.018942 -0.001515 5 H -0.051098 -0.001298 0.393695 -0.018942 0.465166 0.002660 6 C 0.277474 -0.032732 -0.085221 -0.001515 0.002660 5.451894 7 H -0.046700 0.001077 -0.001315 0.000265 -0.000060 0.385055 8 H -0.044267 0.001708 -0.000123 0.001594 0.000062 0.390349 9 C -0.079922 -0.002079 0.002988 0.000022 -0.000073 0.235495 10 H 0.000213 0.000480 0.000156 0.000007 -0.000003 -0.043420 11 H -0.000954 0.001798 0.000064 0.000001 0.000001 -0.047788 12 C 0.004623 0.000011 -0.000070 0.000000 0.000000 -0.079922 13 H 0.000011 0.000002 -0.000001 0.000000 0.000000 -0.002079 14 C -0.000070 -0.000001 0.000000 0.000000 0.000000 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.046700 -0.044267 -0.079922 0.000213 -0.000954 0.004623 2 H 0.001077 0.001708 -0.002079 0.000480 0.001798 0.000011 3 C -0.001315 -0.000123 0.002988 0.000156 0.000064 -0.000070 4 H 0.000265 0.001594 0.000022 0.000007 0.000001 0.000000 5 H -0.000060 0.000062 -0.000073 -0.000003 0.000001 0.000000 6 C 0.385055 0.390349 0.235495 -0.043420 -0.047788 -0.079922 7 H 0.500974 -0.022764 -0.047788 0.003161 -0.001736 -0.000954 8 H -0.022764 0.482023 -0.043420 -0.001327 0.003161 0.000213 9 C -0.047788 -0.043420 5.451894 0.390349 0.385055 0.277474 10 H 0.003161 -0.001327 0.390349 0.482023 -0.022764 -0.044267 11 H -0.001736 0.003161 0.385055 -0.022764 0.500974 -0.046700 12 C -0.000954 0.000213 0.277474 -0.044267 -0.046700 5.279350 13 H 0.001798 0.000480 -0.032732 0.001708 0.001077 0.398170 14 C 0.000064 0.000156 -0.085221 -0.000123 -0.001315 0.540279 15 H 0.000001 0.000007 -0.001515 0.001594 0.000265 -0.054058 16 H 0.000001 -0.000003 0.002660 0.000062 -0.000060 -0.051098 13 14 15 16 1 C 0.000011 -0.000070 0.000000 0.000000 2 H 0.000002 -0.000001 0.000000 0.000000 3 C -0.000001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002079 0.002988 0.000022 -0.000073 7 H 0.001798 0.000064 0.000001 0.000001 8 H 0.000480 0.000156 0.000007 -0.000003 9 C -0.032732 -0.085221 -0.001515 0.002660 10 H 0.001708 -0.000123 0.001594 0.000062 11 H 0.001077 -0.001315 0.000265 -0.000060 12 C 0.398170 0.540279 -0.054058 -0.051098 13 H 0.446715 -0.038747 0.001977 -0.001298 14 C -0.038747 5.213507 0.400240 0.393695 15 H 0.001977 0.400240 0.462601 -0.018942 16 H -0.001298 0.393695 -0.018942 0.465166 Mulliken charges: 1 1 C -0.223050 2 H 0.222919 3 C -0.425453 4 H 0.207809 5 H 0.209889 6 C -0.453186 7 H 0.228921 8 H 0.232151 9 C -0.453186 10 H 0.232151 11 H 0.228921 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000132 3 C -0.007755 6 C 0.007886 9 C 0.007886 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7503 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4795 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= 2.110228520568D+02 E-N=-9.601092190752D+02 KE= 2.311245366871D+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 0.006843990 0.059675576 0.010507025 2 1 -0.002080460 -0.004591274 0.000221736 3 6 -0.019097695 -0.050083092 -0.009519281 4 1 0.003101505 0.004212512 0.000359414 5 1 0.002059571 0.005284418 0.001314844 6 6 0.030386362 -0.020022496 -0.007827473 7 1 -0.005728797 -0.000948665 0.009650021 8 1 -0.002794698 0.008610233 -0.001471634 9 6 -0.030975021 0.016405073 0.012526970 10 1 0.004001853 -0.001191861 -0.008165599 11 1 0.004000038 -0.009675116 0.004151342 12 6 -0.001191573 -0.024939379 -0.055632901 13 1 0.001454788 0.000746220 0.004773290 14 6 0.014202571 0.020000682 0.048599532 15 1 -0.002591876 -0.001080723 -0.004428067 16 1 -0.001590560 -0.002402107 -0.005059220 ------------------------------------------------------------------- Cartesian Forces: Max 0.059675576 RMS 0.018669683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042847558 RMS 0.009129282 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=-1.52241050D-02 EMin= 2.36824030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859805 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 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R2 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R3 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R4 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R5 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A2 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A3 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A4 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A5 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A6 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A7 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 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 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A12 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A13 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A14 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A18 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D2 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D3 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D4 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D5 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D6 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D7 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D8 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D9 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D10 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D11 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D12 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D13 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D14 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D15 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D16 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D17 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D18 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D19 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D20 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D21 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D22 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D23 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D24 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D25 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D26 0.00000 -0.00054 0.00000 -0.01345 -0.01347 -0.01348 D27 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.166478 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 0.949884 2.667689 0.390024 2 1 0 1.461216 1.723296 0.381033 3 6 0 1.637090 3.771675 0.580749 4 1 0 1.152319 4.728765 0.585734 5 1 0 2.698904 3.748530 0.733075 6 6 0 -0.559558 2.633033 0.180526 7 1 0 -1.047606 2.510368 1.142139 8 1 0 -0.870687 3.578849 -0.243330 9 6 0 -1.005265 1.482232 -0.761146 10 1 0 -0.520770 1.601814 -1.721349 11 1 0 -0.691241 0.535451 -0.333441 12 6 0 -2.513732 1.453559 -0.978416 13 1 0 -3.126928 1.771966 -0.156207 14 6 0 -3.084864 1.062903 -2.095828 15 1 0 -2.495565 0.748174 -2.935306 16 1 0 -4.152463 1.050492 -2.201966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073974 0.000000 3 C 1.314311 2.065592 0.000000 4 H 2.080220 3.028227 1.072870 0.000000 5 H 2.084460 2.399454 1.072934 1.836980 0.000000 6 C 1.524304 2.225163 2.506381 2.736203 3.488154 7 H 2.140185 2.737326 3.018881 3.173411 3.966953 8 H 2.132095 3.044779 2.646741 2.470264 3.704611 9 C 2.559903 2.728775 3.744899 4.124224 4.592349 10 H 2.785105 2.891892 3.829401 4.230801 4.582455 11 H 2.786239 2.560180 4.090233 4.671988 4.791077 12 C 3.917062 4.209641 5.003397 5.158824 5.947073 13 H 4.209641 4.619747 5.218985 5.254054 6.215943 14 C 5.003397 5.218985 6.066165 6.211524 6.976192 15 H 5.158824 5.254054 6.211524 6.445919 7.031476 16 H 5.947073 6.215943 6.976193 7.031477 7.926860 6 7 8 9 10 6 C 0.000000 7 H 1.085328 0.000000 8 H 1.082139 1.758544 0.000000 9 C 1.552335 2.163643 2.163804 0.000000 10 H 2.163804 3.050015 2.493121 1.082139 0.000000 11 H 2.163643 2.490910 3.050015 1.085328 1.758544 12 C 2.559903 2.786239 2.785105 1.524304 2.132095 13 H 2.728775 2.560180 2.891892 2.225163 3.044779 14 C 3.744899 4.090233 3.829401 2.506381 2.646741 15 H 4.124224 4.671988 4.230801 2.736203 2.470264 16 H 4.592349 4.791077 4.582455 3.488154 3.704611 11 12 13 14 15 11 H 0.000000 12 C 2.140184 0.000000 13 H 2.737326 1.073974 0.000000 14 C 3.018881 1.314311 2.065592 0.000000 15 H 3.173411 2.080220 3.028227 1.072870 0.000000 16 H 3.966952 2.084460 2.399454 1.072934 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932579 -0.317780 0.201834 2 1 0 1.936043 -1.259862 0.717479 3 6 0 3.031428 0.100163 -0.385759 4 1 0 3.052853 1.033227 -0.914893 5 1 0 3.934433 -0.478553 -0.356472 6 6 0 0.623218 0.462639 0.206762 7 1 0 0.591909 1.095811 1.087699 8 1 0 0.595454 1.095147 -0.670841 9 6 0 -0.623218 -0.462639 0.206763 10 1 0 -0.595454 -1.095147 -0.670841 11 1 0 -0.591910 -1.095810 1.087700 12 6 0 -1.932579 0.317780 0.201834 13 1 0 -1.936043 1.259862 0.717479 14 6 0 -3.031428 -0.100163 -0.385759 15 1 0 -3.052853 -1.033227 -0.914893 16 1 0 -3.934433 0.478552 -0.356471 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799300 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 211.3483126399 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.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 -0.006211874 -0.000981280 -0.001840864 2 1 -0.000740973 -0.002702989 0.001059249 3 6 0.000132164 -0.001221318 -0.001206693 4 1 0.002073005 0.002511426 0.000313490 5 1 -0.000007136 0.002118881 0.000532357 6 6 0.005481642 -0.003466358 -0.002937426 7 1 -0.001272553 -0.000119247 0.000450839 8 1 -0.002661712 0.001253958 0.001220572 9 6 -0.005332754 0.004381306 0.001748810 10 1 0.002569998 -0.001817530 -0.000488425 11 1 0.001163213 -0.000552797 0.000422217 12 6 0.006259753 0.001275585 0.001458542 13 1 0.000237403 -0.000391649 0.002960991 14 6 -0.000088069 0.001492301 0.000854621 15 1 -0.001780249 -0.000712328 -0.002650697 16 1 0.000178142 -0.001067959 -0.001897582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259753 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 0.004871728 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=-2.57020333D-03 EMin= 2.34630944D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253933 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997611 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 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R2 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R3 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R4 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R5 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A2 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A3 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A4 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A5 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A6 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A7 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 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 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A13 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A14 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A18 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D2 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D3 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D4 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D5 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D6 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D7 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D8 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D9 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D10 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D11 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D12 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D13 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D14 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D15 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D16 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D17 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D18 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D19 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D20 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D21 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D22 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D23 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D24 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D25 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D26 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D27 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11234 D28 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D29 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.486606 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910039 2.666212 0.441764 2 1 0 1.384823 1.712270 0.600033 3 6 0 1.628312 3.766706 0.487638 4 1 0 1.193222 4.736732 0.328233 5 1 0 2.682444 3.745249 0.687933 6 6 0 -0.583757 2.620136 0.201271 7 1 0 -1.095284 2.491147 1.152845 8 1 0 -0.916253 3.560802 -0.225531 9 6 0 -0.986316 1.462865 -0.739978 10 1 0 -0.481029 1.584059 -1.692639 11 1 0 -0.648465 0.524544 -0.305006 12 6 0 -2.482901 1.399640 -0.958191 13 1 0 -3.087461 1.556062 -0.080401 14 6 0 -3.062348 1.152291 -2.112387 15 1 0 -2.494603 0.997484 -3.012034 16 1 0 -4.129685 1.092597 -2.207258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077254 0.000000 3 C 1.314955 2.071866 0.000000 4 H 2.092878 3.042690 1.075018 0.000000 5 H 2.089579 2.413411 1.073207 1.824885 0.000000 6 C 1.513732 2.204210 2.507962 2.766541 3.488665 7 H 2.134854 2.657665 3.080183 3.310574 4.007511 8 H 2.140307 3.064895 2.650626 2.477771 3.717399 9 C 2.537856 2.734982 3.694726 4.075495 4.550604 10 H 2.767996 2.958748 3.737228 4.101998 4.510590 11 H 2.751970 2.522706 4.040249 4.640618 4.738546 12 C 3.882798 4.181518 4.959385 5.128836 5.906979 13 H 4.181518 4.526446 5.239096 5.348634 6.218897 14 C 4.959385 5.239096 5.966371 6.075748 6.896945 15 H 5.128836 5.348634 6.075748 6.224099 6.931218 16 H 5.906979 6.218897 6.896945 6.931218 7.862811 6 7 8 9 10 6 C 0.000000 7 H 1.088022 0.000000 8 H 1.085157 1.753891 0.000000 9 C 1.545082 2.156852 2.161227 0.000000 10 H 2.161227 3.049081 2.499868 1.085157 0.000000 11 H 2.156852 2.488474 3.049081 1.088022 1.753891 12 C 2.537856 2.751971 2.767996 1.513732 2.140307 13 H 2.734983 2.522707 2.958748 2.204210 3.064895 14 C 3.694726 4.040249 3.737228 2.507962 2.650626 15 H 4.075495 4.640618 4.101998 2.766541 2.477771 16 H 4.550604 4.738546 4.510590 3.488665 3.717399 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 H 2.657665 1.077254 0.000000 14 C 3.080183 1.314955 2.071866 0.000000 15 H 3.310574 2.092878 3.042690 1.075018 0.000000 16 H 4.007511 2.089579 2.413411 1.073207 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923601 -0.262277 0.246886 2 1 0 1.969623 -1.114793 0.903829 3 6 0 2.982212 0.076210 -0.455878 4 1 0 2.974296 0.915650 -1.127401 5 1 0 3.903110 -0.470828 -0.389031 6 6 0 0.604803 0.480659 0.232759 7 1 0 0.544482 1.118779 1.111938 8 1 0 0.553229 1.120836 -0.641930 9 6 0 -0.604803 -0.480659 0.232759 10 1 0 -0.553229 -1.120836 -0.641930 11 1 0 -0.544482 -1.118779 1.111938 12 6 0 -1.923601 0.262277 0.246886 13 1 0 -1.969623 1.114793 0.903829 14 6 0 -2.982212 -0.076210 -0.455878 15 1 0 -2.974296 -0.915650 -1.127401 16 1 0 -3.903110 0.470828 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937527 1.3154422 1.3105109 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 212.0453771755 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.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 -0.002322216 -0.001359860 0.000812123 2 1 -0.000145704 0.000204625 0.000970282 3 6 0.000950679 0.001193376 -0.000995749 4 1 0.000082028 -0.000278829 0.000165528 5 1 0.000209771 0.000055763 -0.000376542 6 6 0.001063759 0.001729748 -0.000749213 7 1 0.000198833 -0.000401573 -0.000250558 8 1 -0.000203781 -0.000254157 0.001087649 9 6 -0.000718888 0.000389611 -0.002004076 10 1 -0.000000098 -0.000998749 0.000540003 11 1 -0.000204070 0.000369361 0.000292409 12 6 0.001987341 -0.000698066 0.001861344 13 1 0.000016254 -0.001000146 0.000063180 14 6 -0.000633926 0.000753242 -0.001533065 15 1 -0.000139646 -0.000075262 0.000294466 16 1 -0.000140335 0.000370916 -0.000177781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322216 RMS 0.000884210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001448642 RMS 0.000506107 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=-1.35699290D-03 EMin= 1.28323457D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709838 RMS(Int)= 0.03593905 Iteration 2 RMS(Cart)= 0.06572676 RMS(Int)= 0.00202378 Iteration 3 RMS(Cart)= 0.00318542 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R2 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R3 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R4 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R5 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A2 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A3 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A4 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A5 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A6 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A7 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 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 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A13 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A14 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A18 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D2 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D3 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D4 3.11234 0.00051 -0.01611 0.04587 0.02976 -3.14108 D5 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D6 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D7 -0.73244 -0.00058 -0.13381 -0.12467 -0.25847 -0.99092 D8 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D9 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D10 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D11 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D12 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D13 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D14 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D15 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D16 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D17 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D18 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D19 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D20 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D21 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D22 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D23 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D24 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D25 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D26 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D27 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D28 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D29 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.856926 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 0.844435 2.685173 0.547737 2 1 0 1.278737 1.793837 0.972101 3 6 0 1.603623 3.736547 0.321458 4 1 0 1.218659 4.640384 -0.115799 5 1 0 2.651734 3.743021 0.554318 6 6 0 -0.628867 2.594453 0.250519 7 1 0 -1.172472 2.454439 1.183633 8 1 0 -0.985794 3.519926 -0.190273 9 6 0 -0.952837 1.417070 -0.696368 10 1 0 -0.423239 1.552725 -1.634088 11 1 0 -0.581980 0.495473 -0.250342 12 6 0 -2.432812 1.285339 -0.940307 13 1 0 -3.031622 1.165705 -0.051320 14 6 0 -3.015871 1.316347 -2.120153 15 1 0 -2.461929 1.450950 -3.031933 16 1 0 -4.079028 1.217408 -2.232890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078510 0.000000 3 C 1.316418 2.074370 0.000000 4 H 2.098375 3.047945 1.075320 0.000000 5 H 2.094138 2.420534 1.073686 1.818797 0.000000 6 C 1.505718 2.191032 2.508669 2.780895 3.489103 7 H 2.127326 2.547463 3.177082 3.490615 4.084242 8 H 2.142711 3.075484 2.648372 2.473982 3.719650 9 C 2.527066 2.811700 3.598810 3.929658 4.468466 10 H 2.765826 3.122031 3.563904 3.812436 4.363711 11 H 2.732467 2.577282 3.950744 4.521138 4.653058 12 C 3.861885 4.206122 4.888075 5.026866 5.841807 13 H 4.206122 4.474498 5.313538 5.490213 6.269760 14 C 4.888075 5.313538 5.758347 5.744380 6.720363 15 H 5.026866 5.490213 5.744380 5.676536 6.653145 16 H 5.841807 6.269760 6.720364 6.653145 7.710409 6 7 8 9 10 6 C 0.000000 7 H 1.088951 0.000000 8 H 1.085447 1.748637 0.000000 9 C 1.545245 2.158420 2.163151 0.000000 10 H 2.163151 3.051883 2.504186 1.085447 0.000000 11 H 2.158420 2.498502 3.051883 1.088951 1.748637 12 C 2.527066 2.732467 2.765826 1.505718 2.142711 13 H 2.811701 2.577282 3.122031 2.191032 3.075484 14 C 3.598810 3.950744 3.563904 2.508669 2.648372 15 H 3.929658 4.521138 3.812436 2.780895 2.473982 16 H 4.468466 4.653058 4.363711 3.489103 3.719650 11 12 13 14 15 11 H 0.000000 12 C 2.127326 0.000000 13 H 2.547463 1.078510 0.000000 14 C 3.177082 1.316418 2.074370 0.000000 15 H 3.490615 2.098375 3.047945 1.075320 0.000000 16 H 4.084242 2.094138 2.420534 1.073686 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925567 -0.319525 -0.143979 2 1 0 2.085300 -1.152294 -0.810437 3 6 0 2.879057 0.572069 0.025945 4 1 0 2.758927 1.427466 0.666397 5 1 0 3.825883 0.495902 -0.474574 6 6 0 0.573476 -0.285742 0.517756 7 1 0 0.468412 -1.160226 1.158110 8 1 0 0.483463 0.588344 1.154990 9 6 0 -0.573476 -0.285742 -0.517756 10 1 0 -0.483463 0.588344 -1.154990 11 1 0 -0.468412 -1.160226 -1.158110 12 6 0 -1.925567 -0.319525 0.143979 13 1 0 -2.085300 -1.152294 0.810437 14 6 0 -2.879057 0.572069 -0.025945 15 1 0 -2.758927 1.427466 -0.666397 16 1 0 -3.825883 0.495902 0.474574 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129486 1.3832623 1.3538269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139738273 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.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) = -231.692267175 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 0.002332352 -0.000928921 0.000288821 2 1 0.000195117 0.001319637 0.000490773 3 6 0.000568776 0.000590841 -0.001486425 4 1 -0.001252927 -0.000741290 0.000784931 5 1 -0.000175560 -0.000992399 0.000311678 6 6 -0.002784567 0.003914435 0.001877375 7 1 0.000277924 -0.000664261 -0.000779967 8 1 0.000964862 -0.000799604 -0.000164012 9 6 0.002907165 -0.003161009 -0.002856119 10 1 -0.001016361 0.000483091 0.000575191 11 1 -0.000230670 0.000954754 0.000402582 12 6 -0.002443211 0.000247564 0.000596291 13 1 -0.000109525 -0.000793619 -0.001174103 14 6 -0.000255280 0.001335629 -0.001016311 15 1 0.001017321 -0.000706571 0.001096012 16 1 0.000004585 -0.000058277 0.001053283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914435 RMS 0.001361095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131326 RMS 0.000775752 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=-1.04503553D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733676 RMS(Int)= 0.00574842 Iteration 2 RMS(Cart)= 0.00786843 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 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R2 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R3 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R4 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R5 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A2 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A3 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A4 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A5 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A6 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A7 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 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 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A13 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A14 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A18 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D2 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D3 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D4 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D5 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D6 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D7 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D8 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D9 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D10 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D11 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D12 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D13 3.09325 0.00043 -0.00794 -0.00731 -0.01528 3.07797 D14 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D15 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D16 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D17 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D18 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D19 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D20 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D21 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D22 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D23 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D24 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D25 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18007 D26 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D27 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D28 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D29 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.401594 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815874 2.699450 0.591839 2 1 0 1.225664 1.878283 1.156804 3 6 0 1.594098 3.700534 0.240986 4 1 0 1.222316 4.544538 -0.310995 5 1 0 2.634439 3.729806 0.504223 6 6 0 -0.651795 2.589523 0.266795 7 1 0 -1.217451 2.445393 1.184942 8 1 0 -1.007596 3.504250 -0.193770 9 6 0 -0.933482 1.400036 -0.684111 10 1 0 -0.403198 1.557582 -1.616537 11 1 0 -0.539167 0.491207 -0.234357 12 6 0 -2.409966 1.235939 -0.938782 13 1 0 -2.998230 0.960310 -0.078896 14 6 0 -2.998314 1.401715 -2.103798 15 1 0 -2.446601 1.663464 -2.988302 16 1 0 -4.055852 1.266767 -2.229749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077696 0.000000 3 C 1.315636 2.072454 0.000000 4 H 2.093956 3.043577 1.074824 0.000000 5 H 2.092006 2.416330 1.073527 1.822762 0.000000 6 C 1.507246 2.196094 2.505803 2.769155 3.486539 7 H 2.133243 2.508230 3.220441 3.549183 4.117057 8 H 2.142411 3.074942 2.645061 2.463421 3.715170 9 C 2.525227 2.877429 3.540728 3.830740 4.423802 10 H 2.768921 3.232253 3.468692 3.642615 4.294580 11 H 2.719388 2.640821 3.882853 4.420202 4.594105 12 C 3.858848 4.245219 4.847536 4.953223 5.809274 13 H 4.245219 4.495654 5.357297 5.541983 6.303737 14 C 4.847536 5.357297 5.645603 5.559245 6.629457 15 H 4.953223 5.541983 5.559245 5.378616 6.502651 16 H 5.809273 6.303737 6.629457 6.502651 7.635520 6 7 8 9 10 6 C 0.000000 7 H 1.087995 0.000000 8 H 1.084177 1.751018 0.000000 9 C 1.548692 2.160270 2.161861 0.000000 10 H 2.161861 3.049508 2.485776 1.084177 0.000000 11 H 2.160270 2.508649 3.049508 1.087995 1.751018 12 C 2.525227 2.719388 2.768921 1.507246 2.142411 13 H 2.877428 2.640821 3.232253 2.196094 3.074942 14 C 3.540728 3.882853 3.468692 2.505803 2.645061 15 H 3.830740 4.420202 3.642614 2.769155 2.463422 16 H 4.423802 4.594105 4.294580 3.486539 3.715170 11 12 13 14 15 11 H 0.000000 12 C 2.133243 0.000000 13 H 2.508230 1.077696 0.000000 14 C 3.220441 1.315636 2.072454 0.000000 15 H 3.549183 2.093956 3.043577 1.074824 0.000000 16 H 4.117057 2.092006 2.416330 1.073527 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927620 -0.347072 -0.083408 2 1 0 2.159731 -1.250540 -0.623130 3 6 0 2.822790 0.614109 -0.007904 4 1 0 2.636288 1.524954 0.531379 5 1 0 3.789022 0.527059 -0.467557 6 6 0 0.555722 -0.302450 0.539244 7 1 0 0.420034 -1.169807 1.181906 8 1 0 0.449211 0.580817 1.158870 9 6 0 -0.555723 -0.302451 -0.539244 10 1 0 -0.449211 0.580816 -1.158870 11 1 0 -0.420034 -1.169807 -1.181906 12 6 0 -1.927620 -0.347072 0.083408 13 1 0 -2.159730 -1.250539 0.623131 14 6 0 -2.822790 0.614109 0.007903 15 1 0 -2.636288 1.524953 -0.531379 16 1 0 -3.789021 0.527059 0.467557 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002198 1.4220082 1.3773745 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 213.3721853728 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.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) = -231.692525849 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 0.000366636 -0.000199049 0.002159763 2 1 0.000221983 0.000050766 -0.000839974 3 6 0.000287921 0.001381450 0.000419231 4 1 -0.000315076 -0.000481576 -0.000284448 5 1 0.000072569 -0.000607056 -0.000457782 6 6 -0.000969175 0.001559761 0.000819357 7 1 0.000502120 -0.000035520 -0.000483502 8 1 0.000400251 -0.000308964 -0.000214863 9 6 0.001009657 -0.001311012 -0.001142564 10 1 -0.000396021 0.000334971 0.000181076 11 1 -0.000421253 0.000532403 -0.000161996 12 6 -0.000719791 -0.001971105 0.000659575 13 1 -0.000080715 0.000817327 -0.000287805 14 6 -0.000181975 -0.000730212 -0.001265147 15 1 0.000295497 0.000361200 0.000440786 16 1 -0.000072627 0.000606615 0.000458292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159763 RMS 0.000752519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833913 RMS 0.000448557 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=-4.23016349D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22207 -0.03312 Iteration 1 RMS(Cart)= 0.01280139 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 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R2 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R3 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R4 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R5 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A2 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A3 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A4 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A5 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A6 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A7 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 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 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A13 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A14 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A18 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D2 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D3 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D4 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D5 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D6 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D7 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D8 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D9 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D10 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D11 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D12 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D13 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D14 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D15 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D16 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D17 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D18 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D19 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D20 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D21 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D22 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D23 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D24 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D25 -2.18007 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D26 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D27 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D28 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D29 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.050480 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813007 2.701965 0.600772 2 1 0 1.232874 1.876805 1.151318 3 6 0 1.585728 3.703592 0.237728 4 1 0 1.204677 4.541282 -0.317300 5 1 0 2.631683 3.727805 0.477510 6 6 0 -0.655799 2.586207 0.274238 7 1 0 -1.222549 2.440200 1.190220 8 1 0 -1.011771 3.498155 -0.190520 9 6 0 -0.931113 1.393304 -0.678500 10 1 0 -0.400341 1.555574 -1.609260 11 1 0 -0.535614 0.486910 -0.227306 12 6 0 -2.408245 1.226382 -0.938567 13 1 0 -3.004623 0.966814 -0.079942 14 6 0 -2.989234 1.403026 -2.106215 15 1 0 -2.428714 1.668242 -2.983973 16 1 0 -4.049228 1.292534 -2.233912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 C 1.316114 2.072753 0.000000 4 H 2.092689 3.042544 1.074700 0.000000 5 H 2.091679 2.415964 1.073360 1.824778 0.000000 6 C 1.509111 2.199911 2.504861 2.762899 3.485987 7 H 2.135289 2.519530 3.223325 3.546631 4.125650 8 H 2.142399 3.076968 2.640569 2.452922 3.711301 9 C 2.528060 2.874865 3.537145 3.821234 4.413589 10 H 2.769597 3.223565 3.459742 3.627629 4.273917 11 H 2.722308 2.638174 3.881159 4.413009 4.586059 12 C 3.863078 4.248343 4.844797 4.942442 5.802005 13 H 4.248343 4.505604 5.353708 5.527329 6.300934 14 C 4.844797 5.353708 5.631781 5.535138 6.608702 15 H 4.942442 5.527329 5.535138 5.344813 6.467711 16 H 5.802005 6.300933 6.608702 6.467711 7.610317 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.083681 1.752181 0.000000 9 C 1.551298 2.161721 2.162181 0.000000 10 H 2.162181 3.048881 2.481993 1.083681 0.000000 11 H 2.161721 2.509303 3.048881 1.086989 1.752181 12 C 2.528060 2.722308 2.769597 1.509111 2.142399 13 H 2.874865 2.638174 3.223565 2.199911 3.076968 14 C 3.537145 3.881159 3.459742 2.504861 2.640569 15 H 3.821234 4.413009 3.627629 2.762899 2.452922 16 H 4.413589 4.586059 4.273917 3.485987 3.711301 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 H 2.519530 1.077163 0.000000 14 C 3.223325 1.316114 2.072753 0.000000 15 H 3.546631 2.092689 3.042544 1.074700 0.000000 16 H 4.125650 2.091679 2.415964 1.073360 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929942 -0.350595 -0.078521 2 1 0 2.161870 -1.244121 -0.633589 3 6 0 2.815884 0.619986 -0.006152 4 1 0 2.618706 1.528485 0.533042 5 1 0 3.774208 0.548915 -0.484343 6 6 0 0.554924 -0.308450 0.541932 7 1 0 0.417514 -1.175347 1.183145 8 1 0 0.446193 0.576419 1.158009 9 6 0 -0.554924 -0.308450 -0.541932 10 1 0 -0.446193 0.576419 -1.158009 11 1 0 -0.417514 -1.175347 -1.183145 12 6 0 -1.929942 -0.350595 0.078521 13 1 0 -2.161870 -1.244121 0.633589 14 6 0 -2.815884 0.619986 0.006152 15 1 0 -2.618706 1.528485 -0.533042 16 1 0 -3.774208 0.548915 0.484343 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517468 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 213.3581622181 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.01 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 0.000087068 -0.000363292 -0.000675777 2 1 -0.000127278 0.000165693 0.000140030 3 6 0.000045194 -0.000059029 -0.000275132 4 1 -0.000056639 -0.000009037 0.000181682 5 1 -0.000024293 0.000124070 0.000217542 6 6 -0.000172447 0.000578315 0.000816891 7 1 0.000010365 0.000039964 -0.000062862 8 1 0.000112626 -0.000001052 0.000008044 9 6 0.000111180 -0.000954824 -0.000327747 10 1 -0.000111808 0.000006082 -0.000014578 11 1 0.000004417 0.000050904 -0.000055186 12 6 -0.000023659 0.000752901 0.000169580 13 1 0.000122848 -0.000192889 -0.000104673 14 6 -0.000008529 0.000284317 -0.000017558 15 1 0.000026147 -0.000178324 0.000061734 16 1 0.000004808 -0.000243801 -0.000061990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954824 RMS 0.000280638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558703 RMS 0.000130255 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=-4.20956695D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21941 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599654 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022320 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 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R2 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R3 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R4 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R5 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A2 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A3 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A4 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A5 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A6 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A7 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 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 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A13 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A14 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A18 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D2 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D3 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D4 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D5 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D6 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D7 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D8 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D9 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D10 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D11 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D12 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D13 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D14 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D15 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D16 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D17 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D18 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D19 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D20 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D21 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D22 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D23 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D24 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D25 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D26 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D27 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D28 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D29 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.057731 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820170 2.697335 0.591265 2 1 0 1.245029 1.864901 1.126474 3 6 0 1.586875 3.709481 0.244658 4 1 0 1.198742 4.556727 -0.290376 5 1 0 2.633196 3.735216 0.482802 6 6 0 -0.651143 2.585228 0.274887 7 1 0 -1.211947 2.440132 1.194494 8 1 0 -1.006713 3.499015 -0.186427 9 6 0 -0.935897 1.393499 -0.678130 10 1 0 -0.405834 1.552037 -1.609875 11 1 0 -0.546682 0.484107 -0.227852 12 6 0 -2.414342 1.237560 -0.937566 13 1 0 -3.014098 0.995187 -0.076491 14 6 0 -2.990732 1.394980 -2.110344 15 1 0 -2.425237 1.637693 -2.991275 16 1 0 -4.050648 1.285699 -2.239953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076987 0.000000 3 C 1.316212 2.072905 0.000000 4 H 2.092354 3.042291 1.074585 0.000000 5 H 2.091895 2.416485 1.073389 1.824923 0.000000 6 C 1.509114 2.199896 2.504713 2.761957 3.486056 7 H 2.135308 2.524331 3.216651 3.535001 4.119330 8 H 2.141261 3.076424 2.637581 2.448181 3.708450 9 C 2.528858 2.869713 3.546785 3.835758 4.423779 10 H 2.767637 3.211049 3.473435 3.652931 4.287339 11 H 2.727199 2.636478 3.895943 4.431325 4.602865 12 C 3.863980 4.247919 4.849515 4.948748 5.808044 13 H 4.247919 4.510397 5.351587 5.520718 6.301785 14 C 4.849515 5.351587 5.644239 5.555233 6.620399 15 H 4.948748 5.520718 5.555233 5.380412 6.485103 16 H 5.808044 6.301785 6.620399 6.485103 7.621503 6 7 8 9 10 6 C 0.000000 7 H 1.086845 0.000000 8 H 1.083627 1.752227 0.000000 9 C 1.552270 2.162953 2.163327 0.000000 10 H 2.163327 3.050085 2.485555 1.083627 0.000000 11 H 2.162953 2.508322 3.050085 1.086845 1.752227 12 C 2.528858 2.727199 2.767637 1.509114 2.141261 13 H 2.869713 2.636478 3.211049 2.199896 3.076424 14 C 3.546785 3.895943 3.473435 2.504713 2.637581 15 H 3.835758 4.431325 3.652930 2.761957 2.448181 16 H 4.423779 4.602865 4.287339 3.486056 3.708450 11 12 13 14 15 11 H 0.000000 12 C 2.135308 0.000000 13 H 2.524331 1.076987 0.000000 14 C 3.216651 1.316212 2.072905 0.000000 15 H 3.535001 2.092354 3.042291 1.074585 0.000000 16 H 4.119330 2.091895 2.416485 1.073389 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929851 -0.345847 -0.090893 2 1 0 2.156211 -1.231201 -0.660814 3 6 0 2.822119 0.617563 -0.000835 4 1 0 2.631687 1.515397 0.558060 5 1 0 3.780484 0.548743 -0.479336 6 6 0 0.558791 -0.309741 0.538645 7 1 0 0.428354 -1.178357 1.178742 8 1 0 0.452832 0.573568 1.157341 9 6 0 -0.558791 -0.309741 -0.538645 10 1 0 -0.452832 0.573568 -1.157341 11 1 0 -0.428354 -1.178357 -1.178742 12 6 0 -1.929851 -0.345847 0.090893 13 1 0 -2.156211 -1.231201 0.660814 14 6 0 -2.822119 0.617563 0.000835 15 1 0 -2.631687 1.515397 -0.558060 16 1 0 -3.780484 0.548743 0.479336 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161088 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 213.2745563057 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.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 -0.000050410 0.000122304 -0.000080152 2 1 -0.000009836 -0.000028936 0.000021285 3 6 -0.000059302 -0.000130555 0.000019205 4 1 0.000010756 0.000001952 0.000000710 5 1 -0.000006319 0.000013092 0.000007316 6 6 0.000197977 0.000099644 0.000045164 7 1 -0.000027394 -0.000075376 0.000009398 8 1 -0.000026210 -0.000026192 -0.000037786 9 6 -0.000189201 -0.000045713 -0.000115224 10 1 0.000028444 0.000039921 0.000019951 11 1 0.000016357 0.000007552 0.000078713 12 6 0.000076577 0.000038510 -0.000128751 13 1 0.000002859 -0.000013945 0.000034416 14 6 0.000039500 0.000008845 0.000138892 15 1 -0.000010423 0.000000099 -0.000003371 16 1 0.000006626 -0.000011201 -0.000009765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197977 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 0.000127957 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=-2.42027203D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331403 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 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R2 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R3 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R4 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R5 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A2 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A3 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A4 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A5 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A6 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A7 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 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 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A13 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A14 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A18 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D2 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D3 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D4 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D5 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D6 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D7 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D8 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D9 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D10 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D11 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D12 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D13 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D14 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D15 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D16 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D17 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D18 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D19 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D20 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D21 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D22 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D23 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D24 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D25 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D26 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D27 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D28 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D29 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011325 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818760 2.698052 0.592722 2 1 0 1.241697 1.867043 1.131728 3 6 0 1.587199 3.707928 0.243785 4 1 0 1.201055 4.553686 -0.295022 5 1 0 2.633079 3.733478 0.483876 6 6 0 -0.651833 2.586048 0.274091 7 1 0 -1.214127 2.440630 1.192784 8 1 0 -1.007085 3.499483 -0.188170 9 6 0 -0.934999 1.393962 -0.679001 10 1 0 -0.405143 1.553538 -1.610689 11 1 0 -0.544219 0.485352 -0.228406 12 6 0 -2.413101 1.235807 -0.937677 13 1 0 -3.011392 0.989194 -0.076743 14 6 0 -2.991100 1.396264 -2.109119 15 1 0 -2.427146 1.643218 -2.989856 16 1 0 -4.050909 1.285115 -2.238010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.316095 2.072842 0.000000 4 H 2.092276 3.042256 1.074583 0.000000 5 H 2.091820 2.416451 1.073388 1.824860 0.000000 6 C 1.508878 2.199537 2.504555 2.762007 3.485864 7 H 2.135174 2.522658 3.217774 3.537185 4.120073 8 H 2.141446 3.076363 2.638246 2.449213 3.709069 9 C 2.528556 2.870636 3.545060 3.833278 4.422307 10 H 2.768189 3.214221 3.471296 3.648526 4.286039 11 H 2.725436 2.636006 3.892416 4.427388 4.599227 12 C 3.863315 4.247169 4.848673 4.948075 5.807160 13 H 4.247169 4.507748 5.351756 5.522496 6.301226 14 C 4.848673 5.351756 5.642763 5.552876 6.619485 15 H 4.948075 5.522496 5.552876 5.375575 6.483971 16 H 5.807160 6.301226 6.619485 6.483971 7.620947 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049729 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049729 1.086884 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 H 2.870636 2.636006 3.214221 2.199537 3.076363 14 C 3.545060 3.892416 3.471296 2.504555 2.638246 15 H 3.833278 4.427388 3.648526 2.762007 2.449213 16 H 4.422307 4.599227 4.286039 3.485864 3.709069 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 3.537185 2.092276 3.042256 1.074583 0.000000 16 H 4.120073 2.091820 2.416451 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346696 -0.088656 2 1 0 2.156676 -1.234369 -0.654750 3 6 0 2.821381 0.617345 -0.002066 4 1 0 2.630297 1.517448 0.552937 5 1 0 3.780194 0.546835 -0.479420 6 6 0 0.558159 -0.308680 0.539322 7 1 0 0.425907 -1.176917 1.179627 8 1 0 0.451828 0.575194 1.157152 9 6 0 -0.558159 -0.308680 -0.539322 10 1 0 -0.451828 0.575194 -1.157152 11 1 0 -0.425907 -1.176917 -1.179627 12 6 0 -1.929622 -0.346696 0.088656 13 1 0 -2.156676 -1.234369 0.654750 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -2.630297 1.517448 -0.552937 16 1 0 -3.780194 0.546835 0.479420 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979187086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027650 -0.000004349 -0.000010815 2 1 -0.000001432 -0.000004877 0.000007504 3 6 0.000023454 0.000010502 0.000002853 4 1 0.000000438 0.000005385 -0.000000922 5 1 -0.000001164 0.000000243 -0.000004761 6 6 0.000038980 0.000050644 0.000044194 7 1 -0.000005342 -0.000006138 -0.000003776 8 1 -0.000007260 -0.000010599 -0.000000355 9 6 -0.000039031 -0.000050957 -0.000043786 10 1 0.000005902 0.000002258 0.000011191 11 1 0.000005090 0.000004589 0.000005788 12 6 0.000028274 0.000008179 0.000005835 13 1 -0.000000349 -0.000006071 0.000006719 14 6 -0.000022182 -0.000002677 -0.000013011 15 1 0.000000360 -0.000000483 -0.000005448 16 1 0.000001912 0.000004352 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050957 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=-1.37405195D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045916 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R2 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R3 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R4 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R5 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A2 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A3 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A4 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A5 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A6 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A7 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 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 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A13 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A14 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A18 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D2 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D3 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D4 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D5 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D6 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D7 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D8 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D9 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D10 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D11 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D12 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D13 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D14 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D15 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D16 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D17 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D18 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D19 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D20 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D21 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D22 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D23 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D24 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D25 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D26 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D27 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D28 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D29 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090924D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6999 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5396 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7526 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8069 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8621 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3308 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.6125 -DE/DX = 0.0 ! ! A8 A(1,6,8) 110.3056 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0027 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.9562 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.2138 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.0232 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.1468 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 56.6059 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 175.0091 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -63.8164 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -124.4214 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.0181 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 115.1563 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -61.1685 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 55.9854 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9177 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9284 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7638 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9177 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1685 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8164 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 175.0091 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.0181 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.6059 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.4214 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0232 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9562 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818760 2.698052 0.592722 2 1 0 1.241697 1.867043 1.131728 3 6 0 1.587199 3.707928 0.243785 4 1 0 1.201055 4.553686 -0.295022 5 1 0 2.633079 3.733478 0.483876 6 6 0 -0.651833 2.586048 0.274091 7 1 0 -1.214127 2.440630 1.192784 8 1 0 -1.007085 3.499483 -0.188170 9 6 0 -0.934999 1.393962 -0.679001 10 1 0 -0.405143 1.553538 -1.610689 11 1 0 -0.544219 0.485352 -0.228406 12 6 0 -2.413101 1.235807 -0.937677 13 1 0 -3.011392 0.989194 -0.076743 14 6 0 -2.991100 1.396264 -2.109119 15 1 0 -2.427146 1.643218 -2.989856 16 1 0 -4.050909 1.285115 -2.238010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.316095 2.072842 0.000000 4 H 2.092276 3.042256 1.074583 0.000000 5 H 2.091820 2.416451 1.073388 1.824860 0.000000 6 C 1.508878 2.199537 2.504555 2.762007 3.485864 7 H 2.135174 2.522658 3.217774 3.537185 4.120073 8 H 2.141446 3.076363 2.638246 2.449213 3.709069 9 C 2.528556 2.870636 3.545060 3.833278 4.422307 10 H 2.768189 3.214221 3.471296 3.648526 4.286039 11 H 2.725436 2.636006 3.892416 4.427388 4.599227 12 C 3.863315 4.247169 4.848673 4.948075 5.807160 13 H 4.247169 4.507748 5.351756 5.522496 6.301226 14 C 4.848673 5.351756 5.642763 5.552876 6.619485 15 H 4.948075 5.522496 5.552876 5.375575 6.483971 16 H 5.807160 6.301226 6.619485 6.483971 7.620947 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049729 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049729 1.086884 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 H 2.870636 2.636006 3.214221 2.199537 3.076363 14 C 3.545060 3.892416 3.471296 2.504555 2.638246 15 H 3.833278 4.427388 3.648526 2.762007 2.449213 16 H 4.422307 4.599227 4.286039 3.485864 3.709069 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 3.537185 2.092276 3.042256 1.074583 0.000000 16 H 4.120073 2.091820 2.416451 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346696 -0.088656 2 1 0 2.156676 -1.234369 -0.654750 3 6 0 2.821381 0.617345 -0.002066 4 1 0 2.630297 1.517448 0.552937 5 1 0 3.780194 0.546835 -0.479420 6 6 0 0.558159 -0.308680 0.539322 7 1 0 0.425907 -1.176917 1.179627 8 1 0 0.451828 0.575194 1.157152 9 6 0 -0.558159 -0.308680 -0.539322 10 1 0 -0.451828 0.575194 -1.157152 11 1 0 -0.425907 -1.176917 -1.179627 12 6 0 -1.929622 -0.346696 0.088656 13 1 0 -2.156676 -1.234369 0.654750 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -2.630297 1.517448 -0.552937 16 1 0 -3.780194 0.546835 0.479420 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269494 0.397885 0.545288 -0.054735 -0.051328 0.272591 2 H 0.397885 0.460062 -0.040748 0.002314 -0.002132 -0.040288 3 C 0.545288 -0.040748 5.194367 0.399774 0.396082 -0.079776 4 H -0.054735 0.002314 0.399774 0.468200 -0.021613 -0.001871 5 H -0.051328 -0.002132 0.396082 -0.021613 0.466465 0.002631 6 C 0.272591 -0.040288 -0.079776 -0.001871 0.002631 5.464907 7 H -0.048110 -0.000486 0.000964 0.000058 -0.000062 0.385503 8 H -0.047386 0.002134 0.001737 0.002201 0.000057 0.389223 9 C -0.081859 -0.000070 0.000823 0.000055 -0.000068 0.233633 10 H 0.000413 0.000191 0.000842 0.000054 -0.000009 -0.042666 11 H 0.000337 0.001577 0.000192 0.000004 0.000000 -0.050094 12 C 0.004570 -0.000063 -0.000035 -0.000002 0.000001 -0.081859 13 H -0.000063 0.000002 0.000000 0.000000 0.000000 -0.000070 14 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.000823 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000055 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000068 7 8 9 10 11 12 1 C -0.048110 -0.047386 -0.081859 0.000413 0.000337 0.004570 2 H -0.000486 0.002134 -0.000070 0.000191 0.001577 -0.000063 3 C 0.000964 0.001737 0.000823 0.000842 0.000192 -0.000035 4 H 0.000058 0.002201 0.000055 0.000054 0.000004 -0.000002 5 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 6 C 0.385503 0.389223 0.233633 -0.042666 -0.050094 -0.081859 7 H 0.512173 -0.022514 -0.050094 0.003074 -0.000965 0.000337 8 H -0.022514 0.488041 -0.042666 -0.001121 0.003074 0.000413 9 C -0.050094 -0.042666 5.464907 0.389223 0.385503 0.272591 10 H 0.003074 -0.001121 0.389223 0.488041 -0.022514 -0.047386 11 H -0.000965 0.003074 0.385503 -0.022514 0.512173 -0.048110 12 C 0.000337 0.000413 0.272591 -0.047386 -0.048110 5.269494 13 H 0.001577 0.000191 -0.040288 0.002134 -0.000486 0.397885 14 C 0.000192 0.000842 -0.079776 0.001737 0.000964 0.545288 15 H 0.000004 0.000054 -0.001871 0.002201 0.000058 -0.054735 16 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051328 13 14 15 16 1 C -0.000063 -0.000035 -0.000002 0.000001 2 H 0.000002 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000070 0.000823 0.000055 -0.000068 7 H 0.001577 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000054 -0.000009 9 C -0.040288 -0.079776 -0.001871 0.002631 10 H 0.002134 0.001737 0.002201 0.000057 11 H -0.000486 0.000964 0.000058 -0.000062 12 C 0.397885 0.545288 -0.054735 -0.051328 13 H 0.460062 -0.040748 0.002314 -0.002132 14 C -0.040748 5.194367 0.399774 0.396082 15 H 0.002314 0.399774 0.468200 -0.021613 16 H -0.002132 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.207061 2 H 0.219624 3 C -0.419508 4 H 0.205563 5 H 0.209976 6 C -0.452674 7 H 0.218349 8 H 0.225730 9 C -0.452674 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012563 3 C -0.003969 6 C -0.008595 9 C -0.008595 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= 5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= -41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= 1.9418 ZZXY= 0.0000 N-N= 2.132979187086D+02 E-N=-9.647767095339D+02 KE= 2.312831321502D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt hf/3-21g geom=connectivity||anti1||0,1|C,0.8187596714,2.6980 516409,0.5927222219|H,1.2416967984,1.867042926,1.1317281516|C,1.587199 2801,3.7079275957,0.2437847027|H,1.2010553068,4.553686231,-0.295022236 6|H,2.6330788576,3.7334783115,0.4838759611|C,-0.6518327286,2.586047819 6,0.2740912539|H,-1.2141270563,2.44063045,1.1927840628|H,-1.0070846951 ,3.4994829848,-0.1881702713|C,-0.934998661,1.3939622821,-0.6790011394| H,-0.4051428021,1.5535377819,-1.6106888056|H,-0.5442192511,0.485351974 8,-0.2284055766|C,-2.4131009143,1.2358074172,-0.9376772378|H,-3.011392 3533,0.9891938109,-0.0767429936|C,-2.9911001336,1.3962637239,-2.109119 4879|H,-2.4271463156,1.6432176529,-2.9898564539|H,-4.0509085633,1.2851 146868,-2.2380098513||Version=EM64W-G09RevD.01|State=1-A|HF=-231.69260 24|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=-0.0078542,-0.0482674,0.0627 042|Quadrupole=0.8045486,-0.8678968,0.0633482,0.0942071,-0.001535,-1.7 30667|PG=C01 [X(C6H10)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:19:17 2015.