Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6648. 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 05-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30906 4.18587 -2.17267 H -2.01728 3.15685 -2.14296 H -1.91702 4.69265 -1.31572 C -3.84593 4.28397 -2.16855 H -4.23797 3.77719 -3.0255 H -4.22992 3.8299 -1.27901 C -1.7564 4.83939 -3.45294 H -2.33862 4.83381 -4.35065 C -0.53266 5.42155 -3.44258 H -0.14867 5.87562 -4.33211 H 0.04955 5.42713 -2.54486 C -5.42583 6.15743 -1.63072 H -6.04988 5.43826 -1.14259 H -5.71762 7.18645 -1.66043 C -4.26589 5.76499 -2.21131 H -3.64184 6.48415 -2.69944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(4,15,12) 120.0 estimate D2E/DX2 ! ! A23 A(4,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,15) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,15) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,15,12) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,15,16) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,15,12) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,15,16) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,15,12) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,15,16) 150.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 180.0 estimate D2E/DX2 ! ! D26 D(13,12,15,4) 0.0001 estimate D2E/DX2 ! ! D27 D(13,12,15,16) -179.9999 estimate D2E/DX2 ! ! D28 D(14,12,15,4) 180.0 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309064 4.185868 -2.172673 2 1 0 -2.017276 3.156851 -2.142958 3 1 0 -1.917019 4.692654 -1.315719 4 6 0 -3.845930 4.283972 -2.168547 5 1 0 -4.237974 3.777187 -3.025501 6 1 0 -4.229921 3.829903 -1.279012 7 6 0 -1.756404 4.839389 -3.452938 8 1 0 -2.338620 4.833809 -4.350654 9 6 0 -0.532662 5.421554 -3.442576 10 1 0 -0.148671 5.875622 -4.332111 11 1 0 0.049554 5.427134 -2.544861 12 6 0 -5.425829 6.157428 -1.630718 13 1 0 -6.049875 5.438261 -1.142593 14 1 0 -5.717616 7.186445 -1.660432 15 6 0 -4.265886 5.764988 -2.211314 16 1 0 -3.641840 6.484154 -2.699438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.545589 9 C 2.509019 3.003658 2.640315 3.727598 4.075197 10 H 3.490808 3.959267 3.691218 4.569911 4.778395 11 H 2.691159 3.096368 2.432624 4.077159 4.619116 12 C 3.727598 4.569911 3.815302 2.509019 3.003658 13 H 4.077159 4.739981 4.203142 2.691159 3.096368 14 H 4.569911 5.492083 4.558767 3.490808 3.959267 15 C 2.514809 3.444314 2.732978 1.540000 2.148263 16 H 2.708485 3.744306 2.845902 2.272510 2.790944 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 3.744306 1.070000 0.000000 9 C 4.569911 1.355200 2.105120 0.000000 10 H 5.492083 2.105120 2.425200 1.070000 0.000000 11 H 4.739981 2.105120 3.052261 1.070000 1.853294 12 C 2.640315 4.303765 4.322138 5.269480 5.935093 13 H 2.432624 4.912254 4.942715 5.977444 6.722241 14 H 3.691218 4.940947 4.918313 5.759742 6.314212 15 C 2.148263 2.948875 3.026256 3.946000 4.632654 16 H 3.067328 2.613022 2.673674 3.368733 3.903608 11 12 13 14 15 11 H 0.000000 12 C 5.599000 0.000000 13 H 6.258555 1.070000 0.000000 14 H 6.094066 1.070000 1.853294 0.000000 15 C 4.341477 1.355200 2.105120 2.105120 0.000000 16 H 3.842860 2.105120 3.052261 2.425200 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692824 0.932272 -0.322322 2 1 0 1.116232 1.906204 -0.191628 3 1 0 0.677895 0.686651 -1.363642 4 6 0 -0.745134 0.919489 0.228780 5 1 0 -0.730205 1.165110 1.270100 6 1 0 -1.335756 1.638920 -0.298938 7 6 0 1.542877 -0.103171 0.437197 8 1 0 1.316252 -0.337336 1.456367 9 6 0 2.577954 -0.717780 -0.185248 10 1 0 3.168576 -1.437210 0.342470 11 1 0 2.804579 -0.483615 -1.204418 12 6 0 -2.690451 -0.621743 -0.139352 13 1 0 -3.321824 0.242049 -0.150803 14 1 0 -3.113859 -1.595675 -0.270047 15 6 0 -1.354526 -0.482245 0.040679 16 1 0 -0.723152 -1.346037 0.052129 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949557 1.7598772 1.5583797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8553168995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722697. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680690662 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446335 0.387249 0.389456 0.248611 -0.046765 -0.039105 2 H 0.387249 0.490427 -0.021378 -0.042987 -0.001435 -0.001541 3 H 0.389456 -0.021378 0.484241 -0.042144 0.003274 -0.001289 4 C 0.248611 -0.042987 -0.042144 5.448924 0.384550 0.395193 5 H -0.046765 -0.001435 0.003274 0.384550 0.502964 -0.021844 6 H -0.039105 -0.001541 -0.001289 0.395193 -0.021844 0.480606 7 C 0.272556 -0.046075 -0.046859 -0.088569 -0.002003 0.003823 8 H -0.032774 0.001007 0.001736 -0.002099 0.001851 0.000029 9 C -0.084069 -0.001143 -0.000018 0.002681 0.000031 -0.000063 10 H 0.002611 -0.000058 0.000058 -0.000076 0.000001 0.000001 11 H -0.001363 0.000254 0.001619 0.000019 0.000002 0.000001 12 C 0.002707 -0.000049 0.000188 -0.084349 -0.001252 -0.000328 13 H 0.000004 0.000000 0.000009 -0.001385 0.000284 0.001607 14 H -0.000074 0.000000 -0.000003 0.002630 -0.000062 0.000062 15 C -0.089802 0.004117 -0.000067 0.270990 -0.048435 -0.045176 16 H -0.004335 0.000094 0.000496 -0.031507 0.001099 0.001549 7 8 9 10 11 12 1 C 0.272556 -0.032774 -0.084069 0.002611 -0.001363 0.002707 2 H -0.046075 0.001007 -0.001143 -0.000058 0.000254 -0.000049 3 H -0.046859 0.001736 -0.000018 0.000058 0.001619 0.000188 4 C -0.088569 -0.002099 0.002681 -0.000076 0.000019 -0.084349 5 H -0.002003 0.001851 0.000031 0.000001 0.000002 -0.001252 6 H 0.003823 0.000029 -0.000063 0.000001 0.000001 -0.000328 7 C 5.307826 0.397992 0.537397 -0.051294 -0.054026 0.000104 8 H 0.397992 0.443255 -0.038507 -0.001271 0.001957 -0.000025 9 C 0.537397 -0.038507 5.214323 0.393950 0.400032 0.000012 10 H -0.051294 -0.001271 0.393950 0.464194 -0.018763 0.000000 11 H -0.054026 0.001957 0.400032 -0.018763 0.461016 0.000000 12 C 0.000104 -0.000025 0.000012 0.000000 0.000000 5.212627 13 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.400392 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.394393 15 C -0.005981 0.000127 -0.000387 -0.000002 -0.000002 0.538754 16 H 0.004838 0.000157 0.000844 0.000027 0.000012 -0.036862 13 14 15 16 1 C 0.000004 -0.000074 -0.089802 -0.004335 2 H 0.000000 0.000000 0.004117 0.000094 3 H 0.000009 -0.000003 -0.000067 0.000496 4 C -0.001385 0.002630 0.270990 -0.031507 5 H 0.000284 -0.000062 -0.048435 0.001099 6 H 0.001607 0.000062 -0.045176 0.001549 7 C -0.000002 0.000000 -0.005981 0.004838 8 H 0.000000 0.000000 0.000127 0.000157 9 C 0.000000 0.000000 -0.000387 0.000844 10 H 0.000000 0.000000 -0.000002 0.000027 11 H 0.000000 0.000000 -0.000002 0.000012 12 C 0.400392 0.394393 0.538754 -0.036862 13 H 0.465645 -0.019057 -0.054627 0.001878 14 H -0.019057 0.465251 -0.051284 -0.001150 15 C -0.054627 -0.051284 5.311986 0.394423 16 H 0.001878 -0.001150 0.394423 0.428356 Mulliken charges: 1 1 C -0.451244 2 H 0.231518 3 H 0.230682 4 C -0.460480 5 H 0.227743 6 H 0.226477 7 C -0.229727 8 H 0.226565 9 C -0.425081 10 H 0.210623 11 H 0.209243 12 C -0.426312 13 H 0.205252 14 H 0.209293 15 C -0.224634 16 H 0.240081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010957 4 C -0.006260 7 C -0.003161 9 C -0.005215 12 C -0.011767 15 C 0.015448 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2915 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= -20.4574 XXXZ= -1.5536 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553168995D+02 E-N=-9.698064480846D+02 KE= 2.311302372432D+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 -0.011116951 0.007113774 -0.027545844 2 1 0.004176291 -0.010646367 0.001219220 3 1 0.005025312 0.002877584 0.007115092 4 6 0.013124042 0.027276420 0.000237402 5 1 -0.004020195 -0.006623594 -0.008271898 6 1 -0.006742792 -0.004260513 0.006051862 7 6 0.054094656 0.015508801 0.022378111 8 1 -0.003956418 -0.003245238 -0.000992384 9 6 -0.049663971 -0.020320835 -0.008265423 10 1 0.005553136 0.001655472 0.000655857 11 1 0.004268952 0.002993128 -0.000296649 12 6 0.047674122 -0.008564674 -0.024665654 13 1 -0.004371603 0.002175810 0.002624978 14 1 -0.005101321 0.000828234 0.002357612 15 6 -0.052407409 -0.004931560 0.029470352 16 1 0.003464149 -0.001836441 -0.002072634 ------------------------------------------------------------------- Cartesian Forces: Max 0.054094656 RMS 0.018070894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770010 RMS 0.009151993 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=-1.56859195D-02 EMin= 2.36824037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654493 RMS(Int)= 0.00205097 Iteration 2 RMS(Cart)= 0.00267762 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R2 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R3 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R4 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R5 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R6 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R7 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R8 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R9 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R12 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R13 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R14 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R15 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 A1 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A2 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A3 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A4 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A5 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A6 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A7 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A8 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A12 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A13 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A14 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A15 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A16 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A17 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A18 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A19 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 A20 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A21 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A22 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A23 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A24 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 D1 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D2 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D3 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D4 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D5 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D6 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D7 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D8 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D9 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D10 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D11 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D12 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D13 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D14 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D15 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D16 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D17 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D18 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D19 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D20 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D21 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D22 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D23 0.00000 -0.00084 0.00000 -0.02208 -0.02217 -0.02218 D24 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D25 3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 D26 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D27 -3.14159 0.00046 0.00000 0.01126 0.01127 -3.13032 D28 3.14159 0.00024 0.00000 0.00527 0.00526 -3.13634 D29 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.194577 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307200 4.209425 -2.200134 2 1 0 -2.022823 3.162865 -2.152268 3 1 0 -1.911853 4.709399 -1.325629 4 6 0 -3.858262 4.322524 -2.193674 5 1 0 -4.249610 3.817353 -3.070929 6 1 0 -4.257578 3.830998 -1.315590 7 6 0 -1.674523 4.817775 -3.446309 8 1 0 -2.235654 4.743712 -4.359176 9 6 0 -0.496822 5.401369 -3.457917 10 1 0 -0.080629 5.799803 -4.363024 11 1 0 0.080300 5.495390 -2.558418 12 6 0 -5.454705 6.153637 -1.592093 13 1 0 -6.083947 5.451067 -1.080207 14 1 0 -5.762754 7.181246 -1.607233 15 6 0 -4.342619 5.767325 -2.176730 16 1 0 -3.726356 6.491328 -2.672714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.082142 1.757104 0.000000 4 C 1.555193 2.171488 2.166029 0.000000 5 H 2.164477 2.496172 3.050725 1.085323 0.000000 6 H 2.174764 2.478016 2.504819 1.082628 1.755410 7 C 1.524246 2.129456 2.136669 2.565752 2.787979 8 H 2.225320 2.723016 3.050973 2.738550 2.563931 9 C 2.506037 3.007374 2.650997 3.749866 4.091734 10 H 3.487838 3.951328 3.710543 4.599884 4.793747 11 H 2.735367 3.166821 2.471077 4.125642 4.671894 12 C 3.749194 4.586537 3.835182 2.502699 3.016195 13 H 4.130342 4.783086 4.244605 2.732599 3.161770 14 H 4.596096 5.516478 4.584622 3.484723 3.968348 15 C 2.563304 3.487874 2.784277 1.523922 2.147239 16 H 2.728445 3.775123 2.877903 2.224992 2.753636 6 7 8 9 10 6 H 0.000000 7 C 3.490827 0.000000 8 H 3.766251 1.074095 0.000000 9 C 4.604229 1.314419 2.065991 0.000000 10 H 5.532626 2.084524 2.399890 1.072933 0.000000 11 H 4.809575 2.080124 3.028431 1.072850 1.837163 12 C 2.627588 4.417286 4.472910 5.350496 6.056727 13 H 2.452683 5.044058 5.105032 6.072227 6.851155 14 H 3.684395 5.067724 5.094624 5.858586 6.464465 15 C 2.120886 3.103581 3.201587 4.070076 4.790145 16 H 3.033371 2.758487 2.849651 3.497777 4.077582 11 12 13 14 15 11 H 0.000000 12 C 5.657150 0.000000 13 H 6.339165 1.073116 0.000000 14 H 6.155334 1.072894 1.836964 0.000000 15 C 4.447678 1.314447 2.081972 2.083334 0.000000 16 H 3.936443 2.066147 3.029267 2.399615 1.072362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701315 0.892582 -0.331747 2 1 0 1.116776 1.891316 -0.240247 3 1 0 0.679513 0.628337 -1.380904 4 6 0 -0.750654 0.885692 0.225357 5 1 0 -0.723357 1.153908 1.276662 6 1 0 -1.346225 1.624615 -0.295577 7 6 0 1.621898 -0.074758 0.403171 8 1 0 1.435030 -0.218938 1.451013 9 6 0 2.618113 -0.713524 -0.168870 10 1 0 3.253799 -1.371678 0.391416 11 1 0 2.821171 -0.593197 -1.215434 12 6 0 -2.731095 -0.602340 -0.131178 13 1 0 -3.376671 0.252989 -0.187941 14 1 0 -3.176761 -1.572362 -0.238609 15 6 0 -1.437901 -0.464320 0.059534 16 1 0 -0.813335 -1.334994 0.102020 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975013 1.6844120 1.5098504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3570834562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 -0.002033 0.001162 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003464163 0.003913463 -0.005498045 2 1 -0.001926599 -0.000904386 0.001438092 3 1 0.001105085 -0.001300132 0.001961629 4 6 0.004174153 0.007045838 -0.000071332 5 1 -0.000155745 -0.000505530 -0.000791127 6 1 0.000637508 -0.003919806 -0.000716800 7 6 -0.003573333 -0.001275713 0.005100453 8 1 -0.001749154 -0.002354342 -0.001116534 9 6 -0.001521726 0.000839303 -0.000725978 10 1 0.001986631 0.000379322 0.001006604 11 1 0.002750493 0.001739422 -0.000381706 12 6 0.001652072 0.000834465 -0.000075728 13 1 -0.002564107 0.001368001 0.001396104 14 1 -0.002061584 -0.000464014 0.001000393 15 6 0.002679043 -0.005532095 0.000017763 16 1 0.002031428 0.000136204 -0.002543790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045838 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458607 RMS 0.002010561 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714430D-03 EMin= 2.33992148D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213023 RMS(Int)= 0.00671694 Iteration 2 RMS(Cart)= 0.00896403 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R2 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R3 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R4 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R5 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R6 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R7 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R8 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R9 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R10 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R11 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R12 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R13 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R14 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R15 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 A1 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A2 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A3 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A4 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A5 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A6 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A7 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A8 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A12 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A13 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A14 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A15 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A16 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A17 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A18 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A19 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 A20 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A21 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A22 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A23 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A24 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 D1 -1.07436 -0.00046 -0.00107 -0.03523 -0.03632 -1.11068 D2 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D3 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D4 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D5 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D6 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D7 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D8 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D9 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D10 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D11 -1.59625 -0.00162 -0.00100 -0.18062 -0.18174 -1.77799 D12 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D13 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27640 D14 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D15 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D16 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D17 0.55200 0.00098 0.00111 0.12475 0.12585 0.67785 D18 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 D19 -1.56580 0.00118 0.00020 0.13340 0.13358 -1.43222 D20 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D21 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D22 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D23 -0.02218 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D24 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D25 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 D26 0.00885 0.00019 0.00035 0.00998 0.01038 0.01923 D27 -3.13032 0.00001 0.00044 -0.00257 -0.00218 -3.13250 D28 -3.13634 0.00033 0.00021 0.01452 0.01477 -3.12156 D29 0.00768 0.00014 0.00030 0.00196 0.00221 0.00989 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.481556 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330528 4.166725 -2.205732 2 1 0 -2.077841 3.110722 -2.143619 3 1 0 -1.948631 4.650092 -1.312281 4 6 0 -3.868424 4.303719 -2.243057 5 1 0 -4.239566 3.829709 -3.149378 6 1 0 -4.295040 3.771285 -1.399210 7 6 0 -1.669088 4.758583 -3.433172 8 1 0 -2.143525 4.525899 -4.372065 9 6 0 -0.575366 5.488334 -3.419743 10 1 0 -0.128691 5.854560 -4.324345 11 1 0 -0.078689 5.750219 -2.503037 12 6 0 -5.365029 6.191912 -1.549617 13 1 0 -5.985865 5.539094 -0.962662 14 1 0 -5.650235 7.226463 -1.570544 15 6 0 -4.315166 5.750830 -2.206813 16 1 0 -3.713352 6.437071 -2.776769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087590 0.000000 3 H 1.085239 1.754275 0.000000 4 C 1.544437 2.153909 2.161464 0.000000 5 H 2.156032 2.490291 3.048989 1.088049 0.000000 6 H 2.160129 2.430321 2.507088 1.085156 1.752022 7 C 1.514731 2.132012 2.141984 2.541723 2.747854 8 H 2.203855 2.640647 3.068499 2.749058 2.524486 9 C 2.510193 3.088522 2.651397 3.692172 4.031190 10 H 3.490759 4.010412 3.719605 4.552195 4.730736 11 H 2.768866 3.330575 2.474846 4.064732 4.628067 12 C 3.706759 4.544467 3.755703 2.507181 3.066905 13 H 4.097574 4.750190 4.148712 2.765704 3.279221 14 H 4.559157 5.479940 4.517328 3.488489 4.002580 15 C 2.539327 3.461184 2.759040 1.514933 2.141227 16 H 2.718963 3.760370 2.907277 2.204560 2.685903 6 7 8 9 10 6 H 0.000000 7 C 3.465167 0.000000 8 H 3.746508 1.077382 0.000000 9 C 4.568017 1.314894 2.071792 0.000000 10 H 5.500447 2.090019 2.413954 1.073287 0.000000 11 H 4.786671 2.092333 3.042330 1.074998 1.824979 12 C 2.650836 4.388871 4.595639 5.189726 5.935668 13 H 2.484877 5.034599 5.235855 5.942502 6.760690 14 H 3.715395 5.040769 5.238185 5.674057 6.320838 15 C 2.138043 3.080624 3.302242 3.940331 4.692684 16 H 3.056541 2.725290 2.943112 3.340730 3.947671 11 12 13 14 15 11 H 0.000000 12 C 5.389758 0.000000 13 H 6.108360 1.075233 0.000000 14 H 5.838747 1.073348 1.824659 0.000000 15 C 4.246821 1.314789 2.093795 2.089196 0.000000 16 H 3.709107 2.072207 3.043298 2.414464 1.076084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685627 0.904324 -0.384823 2 1 0 1.070852 1.921346 -0.373787 3 1 0 0.635443 0.582122 -1.419913 4 6 0 -0.736260 0.909733 0.218081 5 1 0 -0.673133 1.219137 1.259299 6 1 0 -1.342492 1.643400 -0.303244 7 6 0 1.635336 0.011061 0.386243 8 1 0 1.575187 0.088585 1.459148 9 6 0 2.513846 -0.800935 -0.159492 10 1 0 3.187918 -1.387243 0.435331 11 1 0 2.597533 -0.913601 -1.225289 12 6 0 -2.673402 -0.642772 -0.132867 13 1 0 -3.345828 0.173471 -0.327073 14 1 0 -3.099712 -1.627285 -0.165565 15 6 0 -1.399992 -0.449277 0.131060 16 1 0 -0.756691 -1.292736 0.311887 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131795 1.7603036 1.5571542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2941330371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 -0.004285 0.000795 Ang= 3.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722782. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001692422 0.001566803 0.000118719 2 1 -0.000235935 0.000337145 -0.000410679 3 1 0.000435241 -0.000920964 -0.000407387 4 6 -0.001375399 0.001649493 0.001173672 5 1 0.000315449 0.000584532 0.000002003 6 1 -0.000671516 -0.000139558 -0.001086121 7 6 -0.001650455 -0.002891322 0.001076193 8 1 0.000639463 -0.000989284 -0.000049714 9 6 0.000937903 0.002179488 0.000251481 10 1 -0.000182227 0.000461994 -0.000013946 11 1 0.000037736 -0.000335981 -0.000264168 12 6 -0.001036671 0.000569641 0.001627412 13 1 0.000069479 0.000159989 -0.000158200 14 1 0.000086228 0.000122347 0.000278505 15 6 0.001476794 -0.001947091 -0.001619327 16 1 -0.000538510 -0.000407230 -0.000518445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891322 RMS 0.001002436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939212 RMS 0.000593403 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422184D-03 EMin= 1.53720281D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176022 RMS(Int)= 0.02448764 Iteration 2 RMS(Cart)= 0.04413524 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R2 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R3 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R4 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R5 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R6 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R7 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R8 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R9 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R10 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R11 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R12 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R13 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R14 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R15 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 A1 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A2 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A3 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A4 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A5 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A6 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A7 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A8 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A12 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A13 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A14 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A15 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A16 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A17 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A18 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A19 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 A20 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A21 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A22 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A23 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A24 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 D1 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D2 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D3 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D4 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D5 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D6 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D7 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D8 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D9 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D10 1.33827 -0.00045 -0.12503 -0.13012 -0.25519 1.08308 D11 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D12 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D13 0.27640 -0.00101 -0.11522 -0.17368 -0.28886 -0.01246 D14 -0.76254 -0.00064 -0.11663 -0.13527 -0.25189 -1.01444 D15 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D16 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D17 0.67785 0.00038 0.08114 0.11224 0.19338 0.87123 D18 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D19 -1.43222 0.00032 0.08612 0.11017 0.19630 -1.23592 D20 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D21 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D22 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D23 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D24 -0.01237 0.00025 -0.00306 0.00577 0.00270 -0.00967 D25 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 D26 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D27 -3.13250 0.00007 -0.00140 0.01085 0.00945 -3.12305 D28 -3.12156 -0.00037 0.00952 -0.03085 -0.02133 3.14029 D29 0.00989 -0.00014 0.00143 -0.00117 0.00026 0.01015 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.599740 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360374 4.105240 -2.208639 2 1 0 -2.141638 3.043234 -2.123231 3 1 0 -2.007205 4.582025 -1.299997 4 6 0 -3.891130 4.286413 -2.325409 5 1 0 -4.225353 3.852916 -3.266166 6 1 0 -4.380994 3.734599 -1.529785 7 6 0 -1.629882 4.656249 -3.406671 8 1 0 -1.919102 4.225768 -4.352217 9 6 0 -0.704480 5.592799 -3.371129 10 1 0 -0.214254 5.942546 -4.259975 11 1 0 -0.396058 6.058430 -2.452447 12 6 0 -5.222961 6.237762 -1.484207 13 1 0 -5.777259 5.629667 -0.791625 14 1 0 -5.469344 7.282824 -1.487469 15 6 0 -4.294188 5.738611 -2.273081 16 1 0 -3.750813 6.386134 -2.939996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087656 0.000000 3 H 1.085211 1.750333 0.000000 4 C 1.545856 2.155711 2.165185 0.000000 5 H 2.158744 2.510727 3.052474 1.088416 0.000000 6 H 2.163590 2.417619 2.530969 1.085119 1.747354 7 C 1.507485 2.123895 2.141485 2.533604 2.720579 8 H 2.191843 2.533039 3.074204 2.828520 2.576299 9 C 2.511215 3.181659 2.647328 3.599293 3.928709 10 H 3.491347 4.084911 3.718489 4.472666 4.630672 11 H 2.780815 3.499549 2.470568 3.920677 4.493321 12 C 3.642370 4.484185 3.621668 2.507819 3.139759 13 H 4.000863 4.656237 3.945795 2.777464 3.418861 14 H 4.503646 5.426965 4.394982 3.488751 4.059008 15 C 2.532132 3.452678 2.741327 1.508003 2.132323 16 H 2.769600 3.798885 2.997427 2.192312 2.597839 6 7 8 9 10 6 H 0.000000 7 C 3.455540 0.000000 8 H 3.777338 1.078434 0.000000 9 C 4.512229 1.317102 2.075238 0.000000 10 H 5.448917 2.094443 2.421227 1.073635 0.000000 11 H 4.704382 2.097374 3.047530 1.075134 1.820341 12 C 2.641365 4.371186 4.815505 4.938939 5.734038 13 H 2.466924 4.998674 5.434530 5.691070 6.563107 14 H 3.711630 5.032266 5.491502 5.395210 6.090904 15 C 2.139179 3.091126 3.500362 3.756724 4.542599 16 H 3.068625 2.776442 3.164919 3.177326 3.800837 11 12 13 14 15 11 H 0.000000 12 C 4.926321 0.000000 13 H 5.647963 1.075497 0.000000 14 H 5.307406 1.073718 1.819873 0.000000 15 C 3.915339 1.316849 2.099066 2.093507 0.000000 16 H 3.405800 2.075706 3.048643 2.422238 1.076716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672066 0.917930 -0.454736 2 1 0 1.032667 1.940090 -0.545037 3 1 0 0.566992 0.522334 -1.459795 4 6 0 -0.709620 0.941013 0.238144 5 1 0 -0.583207 1.287161 1.262278 6 1 0 -1.351787 1.658311 -0.262444 7 6 0 1.683550 0.113375 0.321218 8 1 0 1.852135 0.449559 1.331950 9 6 0 2.341276 -0.931284 -0.137958 10 1 0 3.055420 -1.462958 0.462052 11 1 0 2.193785 -1.308265 -1.133972 12 6 0 -2.590822 -0.671635 -0.148639 13 1 0 -3.242848 0.096142 -0.525568 14 1 0 -3.004164 -1.662239 -0.121756 15 6 0 -1.360431 -0.419296 0.247030 16 1 0 -0.735112 -1.220755 0.601937 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824844 1.8768840 1.6236152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2632390854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 -0.007906 0.005793 Ang= 4.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692401985 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003417404 -0.000904441 0.002731172 2 1 -0.000621253 0.000162113 -0.000361838 3 1 -0.000463325 0.000188192 -0.000799974 4 6 -0.003527065 -0.001317210 -0.000137040 5 1 0.000890784 0.000281762 -0.000035467 6 1 -0.000106535 0.000867134 0.000011860 7 6 0.000270806 0.000720435 -0.001718708 8 1 0.001135562 0.000161771 0.000382296 9 6 -0.000356890 0.000935471 0.000126467 10 1 -0.000505505 -0.000545404 -0.000420126 11 1 -0.000439429 -0.001222365 0.000291133 12 6 0.000367326 -0.000184613 0.001123956 13 1 0.000456062 -0.000680948 -0.000895344 14 1 0.000542131 0.000024346 -0.000677866 15 6 0.000322939 0.001717955 0.000160132 16 1 -0.001383011 -0.000204196 0.000219345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527065 RMS 0.001065484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490061 RMS 0.000663719 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68995618D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367981 RMS(Int)= 0.00379629 Iteration 2 RMS(Cart)= 0.00510210 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R2 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R3 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R4 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R5 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R6 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R7 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R8 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R9 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R10 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R11 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R12 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R13 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R14 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R15 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 A1 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A2 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A3 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A4 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A5 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A6 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A7 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A8 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A12 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A13 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A14 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A15 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A16 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A17 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A18 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A19 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 A20 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A21 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A22 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A23 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A24 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 D1 -1.15489 -0.00002 -0.01265 -0.01389 -0.02653 -1.18142 D2 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D3 3.01577 -0.00024 -0.01085 -0.01815 -0.02900 2.98677 D4 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D5 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D6 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D7 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D8 2.97907 0.00033 -0.01598 -0.00480 -0.02079 2.95829 D9 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D10 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D11 -2.06261 -0.00034 -0.08142 -0.01585 -0.09726 -2.15987 D12 3.13323 0.00008 -0.07421 -0.02470 -0.09893 3.03431 D13 -0.01246 0.00021 -0.08263 -0.00355 -0.08616 -0.09862 D14 -1.01444 -0.00027 -0.07206 -0.03364 -0.10572 -1.12015 D15 2.12306 -0.00014 -0.08048 -0.01250 -0.09296 2.03011 D16 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D17 0.87123 0.00029 0.05532 0.11415 0.16948 1.04071 D18 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 D19 -1.23592 0.00051 0.05616 0.11470 0.17087 -1.06505 D20 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01858 D21 2.99987 0.00025 0.05785 0.10580 0.16367 -3.11964 D22 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13068 D23 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D24 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D25 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 D26 0.00708 -0.00029 -0.00348 -0.00624 -0.00974 -0.00266 D27 -3.12305 -0.00044 0.00270 -0.02744 -0.02471 3.13542 D28 3.14029 0.00016 -0.00610 0.01782 0.01169 -3.13121 D29 0.01015 0.00001 0.00008 -0.00338 -0.00328 0.00687 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.309299 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379441 4.092882 -2.205126 2 1 0 -2.174908 3.030493 -2.099040 3 1 0 -2.057435 4.582757 -1.293263 4 6 0 -3.908475 4.282768 -2.376700 5 1 0 -4.206819 3.862732 -3.334858 6 1 0 -4.428402 3.726884 -1.604136 7 6 0 -1.610469 4.626567 -3.388140 8 1 0 -1.794933 4.120260 -4.321333 9 6 0 -0.755539 5.626488 -3.348239 10 1 0 -0.228611 5.957447 -4.223070 11 1 0 -0.534093 6.147797 -2.434987 12 6 0 -5.139275 6.250217 -1.438622 13 1 0 -5.613585 5.650819 -0.682782 14 1 0 -5.395338 7.292799 -1.444503 15 6 0 -4.304088 5.736472 -2.316102 16 1 0 -3.853624 6.367835 -3.061146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087087 0.000000 3 H 1.084048 1.752883 0.000000 4 C 1.550303 2.156511 2.165683 0.000000 5 H 2.160688 2.519628 3.050639 1.087890 0.000000 6 H 2.166422 2.410004 2.539813 1.084521 1.750129 7 C 1.508529 2.127868 2.142477 2.534174 2.706901 8 H 2.195616 2.504108 3.074413 2.876641 2.618520 9 C 2.509126 3.211588 2.647118 3.562370 3.875867 10 H 3.489237 4.106901 3.717275 4.444663 4.582891 11 H 2.771430 3.538746 2.464438 3.855929 4.418168 12 C 3.585847 4.426086 3.507034 2.503141 3.188302 13 H 3.899280 4.549329 3.762931 2.765560 3.494246 14 H 4.462471 5.382084 4.302185 3.484256 4.092844 15 C 2.533371 3.450050 2.724832 1.507792 2.135000 16 H 2.842779 3.857665 3.088399 2.195217 2.544642 6 7 8 9 10 6 H 0.000000 7 C 3.454395 0.000000 8 H 3.804347 1.077600 0.000000 9 C 4.487796 1.316184 2.072673 0.000000 10 H 5.428855 2.092339 2.416253 1.073553 0.000000 11 H 4.660126 2.093138 3.042848 1.074630 1.823950 12 C 2.626775 4.346186 4.902179 4.822117 5.652742 13 H 2.440304 4.938926 5.492155 5.541287 6.451791 14 H 3.698134 5.021130 5.595003 5.284745 6.016533 15 C 2.135602 3.104309 3.595685 3.697242 4.504983 16 H 3.070483 2.858441 3.298162 3.198460 3.828735 11 12 13 14 15 11 H 0.000000 12 C 4.712848 0.000000 13 H 5.396151 1.074961 0.000000 14 H 5.091541 1.073583 1.823169 0.000000 15 C 3.794230 1.315843 2.095198 2.091091 0.000000 16 H 3.385230 2.073479 3.044370 2.417845 1.075466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657894 0.913338 -0.484815 2 1 0 1.004409 1.934238 -0.624279 3 1 0 0.509915 0.478887 -1.466912 4 6 0 -0.697189 0.954245 0.267192 5 1 0 -0.523452 1.311400 1.279990 6 1 0 -1.355933 1.666141 -0.218037 7 6 0 1.702283 0.139138 0.280382 8 1 0 1.986005 0.565325 1.228585 9 6 0 2.271285 -0.974996 -0.128619 10 1 0 3.017925 -1.478312 0.455949 11 1 0 2.025773 -1.423985 -1.073586 12 6 0 -2.541362 -0.677658 -0.181841 13 1 0 -3.144194 0.067806 -0.668069 14 1 0 -2.968844 -1.660085 -0.113460 15 6 0 -1.354307 -0.401998 0.314499 16 1 0 -0.783233 -1.173834 0.799029 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254178 1.9285764 1.6586717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6819646860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 -0.003379 0.002956 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602748 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001103439 -0.000430219 0.000763116 2 1 0.000132951 0.000207556 -0.000297730 3 1 -0.000247448 0.000212602 -0.000333630 4 6 -0.001321229 -0.000563621 0.000335040 5 1 0.000227603 0.000292722 0.000320171 6 1 0.000003733 0.000344248 0.000249943 7 6 0.000895899 -0.001097039 -0.000402516 8 1 -0.000451015 0.000617174 0.000015095 9 6 0.001083622 0.000013838 0.000374332 10 1 -0.000491423 0.000145742 -0.000180427 11 1 -0.000529896 0.000078929 -0.000015442 12 6 -0.001005336 0.000115333 0.000290747 13 1 0.000342506 -0.000173768 -0.000049336 14 1 0.000601904 0.000107556 0.000247766 15 6 -0.000667535 -0.000048045 -0.001936003 16 1 0.000322226 0.000176993 0.000618873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936003 RMS 0.000577466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497854 RMS 0.000332425 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74486151D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75840 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520195 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014091 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R2 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R3 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R4 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R5 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R6 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R7 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R8 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R9 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R10 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R11 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R12 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R13 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R14 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R15 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 A1 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A2 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A3 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A4 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A5 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A6 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A7 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A8 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A12 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A13 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A14 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A15 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A16 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A17 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A18 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A19 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 A20 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A21 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A22 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A23 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A24 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 D1 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16767 D2 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D3 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D4 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D5 -1.18544 0.00004 0.00386 0.01033 0.01419 -1.17126 D6 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D7 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D8 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D9 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D10 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D11 -2.15987 -0.00012 0.01026 -0.01021 0.00005 -2.15982 D12 3.03431 0.00038 0.01184 0.01339 0.02524 3.05954 D13 -0.09862 -0.00007 0.00739 -0.00381 0.00357 -0.09505 D14 -1.12015 0.00018 0.01383 0.00680 0.02063 -1.09952 D15 2.03011 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D16 -2.10425 0.00014 -0.02753 0.03824 0.01073 -2.09352 D17 1.04071 -0.00041 -0.03195 0.01441 -0.01755 1.02316 D18 2.07318 0.00028 -0.02773 0.04056 0.01284 2.08601 D19 -1.06505 -0.00026 -0.03215 0.01673 -0.01544 -1.08049 D20 0.01858 0.00021 -0.02572 0.03533 0.00962 0.02821 D21 -3.11964 -0.00034 -0.03014 0.01150 -0.01865 -3.13829 D22 3.13068 0.00066 0.00288 0.01819 0.02107 -3.13143 D23 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D24 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D25 -3.12653 -0.00062 -0.00751 -0.01294 -0.02044 3.13621 D26 -0.00266 -0.00012 0.00179 -0.01372 -0.01192 -0.01457 D27 3.13542 0.00046 0.00641 0.01113 0.01752 -3.13024 D28 -3.13121 -0.00083 -0.00382 -0.02430 -0.02810 3.12388 D29 0.00687 -0.00026 0.00081 0.00055 0.00134 0.00821 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.051288 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379512 4.086573 -2.204076 2 1 0 -2.172366 3.024700 -2.101006 3 1 0 -2.060246 4.577519 -1.292269 4 6 0 -3.911037 4.274307 -2.375113 5 1 0 -4.209542 3.843774 -3.327902 6 1 0 -4.429510 3.729442 -1.593827 7 6 0 -1.611918 4.627434 -3.386069 8 1 0 -1.809106 4.139155 -4.325826 9 6 0 -0.760658 5.630211 -3.339424 10 1 0 -0.248504 5.979513 -4.215776 11 1 0 -0.542124 6.144860 -2.421831 12 6 0 -5.130395 6.252810 -1.449008 13 1 0 -5.601067 5.658254 -0.687282 14 1 0 -5.368197 7.299628 -1.449150 15 6 0 -4.305706 5.729630 -2.331027 16 1 0 -3.845145 6.357410 -3.072460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086788 0.000000 3 H 1.083674 1.754387 0.000000 4 C 1.552439 2.158617 2.165621 0.000000 5 H 2.161237 2.515202 3.049861 1.087323 0.000000 6 H 2.168510 2.418386 2.534479 1.084481 1.751706 7 C 1.509582 2.129376 2.141841 2.536272 2.713882 8 H 2.197715 2.514715 3.075337 2.870829 2.616332 9 C 2.508490 3.211742 2.643469 3.562761 3.884108 10 H 3.488747 4.111498 3.714147 4.439585 4.586886 11 H 2.767663 3.534970 2.457063 3.853664 4.423337 12 C 3.581908 4.426706 3.500997 2.501795 3.190872 13 H 3.892205 4.548650 3.751188 2.760486 3.493072 14 H 4.452625 5.377105 4.286844 3.483287 4.100624 15 C 2.534950 3.452636 2.729188 1.508533 2.135289 16 H 2.838815 3.853423 3.085929 2.197716 2.552724 6 7 8 9 10 6 H 0.000000 7 C 3.457939 0.000000 8 H 3.807650 1.077239 0.000000 9 C 4.485589 1.316200 2.072554 0.000000 10 H 5.423859 2.091753 2.415473 1.073456 0.000000 11 H 4.650979 2.092079 3.041922 1.074522 1.825319 12 C 2.622899 4.332866 4.875918 4.801656 5.618056 13 H 2.432013 4.925378 5.470432 5.519439 6.418988 14 H 3.694360 5.000191 5.561563 5.252572 5.967259 15 C 2.135309 3.095875 3.569572 3.687020 4.480581 16 H 3.071491 2.842265 3.261447 3.180275 3.792862 11 12 13 14 15 11 H 0.000000 12 C 4.691510 0.000000 13 H 5.370135 1.074828 0.000000 14 H 5.056737 1.073489 1.824494 0.000000 15 C 3.787507 1.315973 2.094028 2.090810 0.000000 16 H 3.373195 2.073259 3.043214 2.417147 1.075150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658650 0.918990 -0.484545 2 1 0 1.008353 1.938944 -0.620596 3 1 0 0.510451 0.484709 -1.466271 4 6 0 -0.700202 0.961094 0.264998 5 1 0 -0.529129 1.328352 1.274020 6 1 0 -1.362287 1.662969 -0.230092 7 6 0 1.698722 0.137952 0.281658 8 1 0 1.967617 0.547086 1.241214 9 6 0 2.262816 -0.977011 -0.131909 10 1 0 2.992112 -1.496253 0.460393 11 1 0 2.016654 -1.417825 -1.080425 12 6 0 -2.529696 -0.685347 -0.183517 13 1 0 -3.131665 0.055534 -0.677465 14 1 0 -2.943238 -1.674512 -0.129548 15 6 0 -1.349923 -0.399057 0.324380 16 1 0 -0.771075 -1.168730 0.802382 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605442 1.9414714 1.6660453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7723559589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000300 -0.000277 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722985. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692651966 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611870 -0.000072315 0.000103886 2 1 0.000013138 0.000085508 -0.000038629 3 1 0.000012837 0.000021599 -0.000043472 4 6 -0.000840484 -0.000047362 -0.000642637 5 1 0.000032082 -0.000161165 0.000135043 6 1 0.000079401 0.000116742 -0.000000579 7 6 -0.000634753 -0.000028674 -0.000032310 8 1 0.000088199 -0.000170819 0.000056461 9 6 0.000044234 0.000467066 0.000052678 10 1 0.000156393 -0.000118562 0.000041439 11 1 0.000128470 -0.000123668 -0.000003480 12 6 -0.000133199 0.000198324 0.000422849 13 1 -0.000102042 -0.000016968 -0.000093964 14 1 -0.000188850 -0.000037240 -0.000106573 15 6 0.000952139 -0.000008979 0.000258152 16 1 -0.000219433 -0.000103487 -0.000108864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952139 RMS 0.000276751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472065 RMS 0.000133907 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85413385D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22125 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419553 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R2 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R3 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R4 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R5 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R6 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R7 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R8 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R9 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R10 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R11 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R12 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R13 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R14 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R15 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 A1 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A2 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A3 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A4 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A5 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A6 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A7 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A8 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A12 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A13 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A14 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A15 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A16 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A17 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A18 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A19 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 A20 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A21 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A22 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A23 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A24 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 D1 -1.16767 0.00008 0.00003 0.00267 0.00270 -1.16497 D2 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D3 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D4 3.06845 0.00005 0.00035 0.00170 0.00205 3.07050 D5 -1.17126 0.00003 0.00003 0.00203 0.00206 -1.16920 D6 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D7 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D8 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D9 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D10 0.99477 -0.00006 0.01300 -0.00064 0.01235 1.00712 D11 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D12 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D13 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D14 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D15 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D16 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D17 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D18 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 D19 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D20 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D21 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D22 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D23 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D24 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D25 3.13621 0.00024 0.00476 0.00044 0.00520 3.14142 D26 -0.01457 0.00000 0.00355 -0.00059 0.00295 -0.01162 D27 -3.13024 -0.00024 -0.00450 -0.00201 -0.00650 -3.13675 D28 3.12388 0.00031 0.00774 0.00027 0.00801 3.13189 D29 0.00821 0.00007 -0.00031 -0.00114 -0.00144 0.00676 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.051143 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376694 4.091436 -2.205402 2 1 0 -2.167046 3.030065 -2.103555 3 1 0 -2.053546 4.583002 -1.295342 4 6 0 -3.909924 4.276950 -2.369611 5 1 0 -4.212984 3.844012 -3.319700 6 1 0 -4.423459 3.733202 -1.584458 7 6 0 -1.614529 4.632748 -3.390551 8 1 0 -1.823638 4.151566 -4.331376 9 6 0 -0.748848 5.623619 -3.343330 10 1 0 -0.236312 5.970096 -4.220572 11 1 0 -0.515060 6.127463 -2.423563 12 6 0 -5.143866 6.250040 -1.450354 13 1 0 -5.622538 5.651356 -0.696925 14 1 0 -5.388203 7.295349 -1.452678 15 6 0 -4.306099 5.731983 -2.323768 16 1 0 -3.842288 6.362333 -3.060860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086662 0.000000 3 H 1.083638 1.754338 0.000000 4 C 1.553118 2.159429 2.166531 0.000000 5 H 2.162138 2.515429 3.050787 1.087176 0.000000 6 H 2.168674 2.419765 2.534212 1.084364 1.751469 7 C 1.509467 2.128433 2.141287 2.537272 2.716449 8 H 2.197555 2.517713 3.075141 2.866502 2.612863 9 C 2.508455 3.205442 2.641851 3.571281 3.894586 10 H 3.488768 4.105275 3.712592 4.448395 4.598448 11 H 2.767432 3.524959 2.454624 3.866834 4.437550 12 C 3.589834 4.433550 3.514701 2.502144 3.185900 13 H 3.904403 4.559628 3.773220 2.760420 3.483143 14 H 4.461035 5.384435 4.301339 3.483791 4.096173 15 C 2.535352 3.453173 2.729800 1.508700 2.136582 16 H 2.834916 3.850569 3.079395 2.198004 2.558584 6 7 8 9 10 6 H 0.000000 7 C 3.458502 0.000000 8 H 3.805214 1.077225 0.000000 9 C 4.491110 1.316609 2.073246 0.000000 10 H 5.430008 2.092108 2.416388 1.073448 0.000000 11 H 4.659631 2.092384 3.042416 1.074471 1.825296 12 C 2.621343 4.340071 4.871118 4.826173 5.642389 13 H 2.429984 4.935314 5.467197 5.545907 6.444308 14 H 3.692829 5.008533 5.556653 5.281369 5.996624 15 C 2.134356 3.096916 3.562417 3.702065 4.496412 16 H 3.070806 2.839555 3.252177 3.192939 3.808129 11 12 13 14 15 11 H 0.000000 12 C 4.731596 0.000000 13 H 5.412420 1.074805 0.000000 14 H 5.104321 1.073488 1.824496 0.000000 15 C 3.812917 1.316468 2.094310 2.091378 0.000000 16 H 3.395844 2.073751 3.043512 2.417978 1.075066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660131 0.916549 -0.481272 2 1 0 1.011111 1.936370 -0.613980 3 1 0 0.517436 0.483461 -1.464300 4 6 0 -0.703110 0.957744 0.261730 5 1 0 -0.538103 1.325727 1.271340 6 1 0 -1.362985 1.658635 -0.237429 7 6 0 1.696874 0.134878 0.288562 8 1 0 1.952641 0.536438 1.254868 9 6 0 2.278013 -0.968604 -0.133415 10 1 0 3.008777 -1.485878 0.458786 11 1 0 2.048316 -1.398607 -1.090924 12 6 0 -2.539479 -0.683180 -0.180813 13 1 0 -3.145453 0.062645 -0.662213 14 1 0 -2.956458 -1.670821 -0.125403 15 6 0 -1.352892 -0.402789 0.315656 16 1 0 -0.772506 -1.175553 0.786565 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142154 1.9282355 1.6583026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6359197801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 0.000505 -0.000613 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146146 0.000070319 -0.000096109 2 1 -0.000050329 -0.000044991 0.000006056 3 1 -0.000044912 -0.000008946 0.000019358 4 6 -0.000132347 0.000120171 0.000044269 5 1 0.000048787 0.000004848 -0.000016261 6 1 0.000032745 -0.000044505 -0.000002090 7 6 0.000024873 0.000164023 0.000109288 8 1 0.000005622 -0.000020522 -0.000008924 9 6 -0.000120565 -0.000138916 -0.000038992 10 1 0.000018468 -0.000006283 0.000005987 11 1 -0.000009766 0.000003140 -0.000008889 12 6 0.000125974 -0.000093875 -0.000160881 13 1 0.000027620 0.000012725 0.000025296 14 1 -0.000005842 -0.000008848 -0.000007943 15 6 -0.000090435 -0.000013657 0.000122324 16 1 0.000023960 0.000005316 0.000007510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164023 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224669 RMS 0.000045247 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66220967D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224943 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R2 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R3 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R4 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R5 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R6 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R7 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R8 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R9 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R10 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R11 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R12 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R13 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R14 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R15 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 A1 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A2 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A3 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A4 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A5 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A6 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A7 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A8 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A12 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A13 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A14 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A15 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A16 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A17 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A18 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A19 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 A20 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A21 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A22 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A23 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A24 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 D1 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D2 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D3 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D4 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D5 -1.16920 0.00000 -0.00093 0.00052 -0.00042 -1.16962 D6 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D7 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D8 2.97884 -0.00002 -0.00104 0.00035 -0.00069 2.97815 D9 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D10 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D11 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D12 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D13 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D14 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D15 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D16 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D17 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D18 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 D19 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D20 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D21 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D22 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D23 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D24 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D25 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 D26 -0.01162 0.00003 0.00000 0.00057 0.00058 -0.01104 D27 -3.13675 0.00004 0.00021 0.00099 0.00120 -3.13555 D28 3.13189 0.00001 -0.00001 -0.00011 -0.00011 3.13178 D29 0.00676 0.00001 0.00020 0.00031 0.00051 0.00727 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007762 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-4.285016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377241 4.091172 -2.205280 2 1 0 -2.168054 3.029676 -2.103340 3 1 0 -2.055073 4.582616 -1.294811 4 6 0 -3.910364 4.276717 -2.370676 5 1 0 -4.212267 3.844211 -3.321331 6 1 0 -4.424418 3.732402 -1.586245 7 6 0 -1.614461 4.632408 -3.389836 8 1 0 -1.821163 4.149327 -4.330244 9 6 0 -0.750536 5.624625 -3.342838 10 1 0 -0.237009 5.970473 -4.219754 11 1 0 -0.518977 6.130248 -2.423496 12 6 0 -5.141716 6.250274 -1.449834 13 1 0 -5.618431 5.652259 -0.694637 14 1 0 -5.385769 7.295644 -1.452145 15 6 0 -4.306138 5.731620 -2.324717 16 1 0 -3.843417 6.361546 -3.062863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.161915 2.515109 3.050493 1.087176 0.000000 6 H 2.168607 2.419171 2.534087 1.084372 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 2.715611 8 H 2.197288 2.516557 3.075111 2.867211 2.613117 9 C 2.508324 3.206162 2.642350 3.570220 3.892803 10 H 3.488620 4.105659 3.713057 4.447633 4.596828 11 H 2.767417 3.526401 2.455338 3.865214 4.435365 12 C 3.588140 4.431928 3.511764 2.501821 3.186772 13 H 3.901839 4.557136 3.768537 2.760202 3.485090 14 H 4.459495 5.382957 4.298699 3.483452 4.096749 15 C 2.534952 3.452668 2.729142 1.508474 2.136437 16 H 2.835440 3.850829 3.080385 2.197753 2.557309 6 7 8 9 10 6 H 0.000000 7 C 3.458152 0.000000 8 H 3.805299 1.077247 0.000000 9 C 4.490383 1.316461 2.073093 0.000000 10 H 5.429431 2.092022 2.416262 1.073453 0.000000 11 H 4.658661 2.092229 3.042272 1.074460 1.825261 12 C 2.621603 4.338506 4.872044 4.822589 5.639760 13 H 2.430325 4.933150 5.467695 5.541672 6.441072 14 H 3.693084 5.007019 5.557803 5.277538 5.993786 15 C 2.134527 3.096429 3.563831 3.700044 4.495111 16 H 3.070889 2.839907 3.254178 3.191763 3.807559 11 12 13 14 15 11 H 0.000000 12 C 4.725690 0.000000 13 H 5.405725 1.074802 0.000000 14 H 5.097778 1.073483 1.824462 0.000000 15 C 3.809364 1.316288 2.094175 2.091209 0.000000 16 H 3.393257 2.073602 3.043396 2.417810 1.075071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -0.536471 1.326148 1.271716 6 1 0 -1.362860 1.659353 -0.236293 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 2.276028 -0.969595 -0.133035 10 1 0 3.007738 -1.486049 0.458724 11 1 0 2.043924 -1.401660 -1.089022 12 6 0 -2.537829 -0.683556 -0.181271 13 1 0 -3.142830 0.061234 -0.665483 14 1 0 -2.954657 -1.671221 -0.125247 15 6 0 -1.352444 -0.402183 0.317031 16 1 0 -0.772563 -1.174215 0.789770 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660764981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ez113\Comp\GaucheTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000082 0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661198 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047340 0.000011953 -0.000015907 2 1 -0.000003852 -0.000003813 0.000001984 3 1 -0.000010322 -0.000004182 0.000002641 4 6 -0.000057182 0.000018879 0.000001682 5 1 0.000007056 -0.000000553 0.000001206 6 1 0.000010392 -0.000007101 -0.000006078 7 6 0.000008922 -0.000030983 0.000027159 8 1 -0.000008360 0.000002064 -0.000006337 9 6 0.000015352 0.000004418 -0.000013516 10 1 -0.000006494 0.000007455 0.000001196 11 1 0.000000776 0.000005696 0.000002149 12 6 0.000004817 0.000020933 0.000025353 13 1 -0.000015238 -0.000001012 -0.000007013 14 1 -0.000003841 -0.000000413 0.000002253 15 6 0.000019057 -0.000021748 -0.000005245 16 1 -0.000008423 -0.000001591 -0.000011527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057182 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000009141 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47932442D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86988 0.10226 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049253 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R2 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R3 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R4 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R5 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R6 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R7 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R8 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R9 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R12 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R13 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R14 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R15 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 A1 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A2 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A3 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A4 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A5 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A6 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A7 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A8 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A12 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A13 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A14 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A15 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A16 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A17 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A18 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A19 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 A20 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A21 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A22 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A23 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A24 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 D1 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D2 0.87792 -0.00001 -0.00017 -0.00046 -0.00063 0.87729 D3 3.00199 0.00000 -0.00017 -0.00038 -0.00055 3.00145 D4 3.07015 0.00001 -0.00018 -0.00028 -0.00046 3.06969 D5 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D6 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D7 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D8 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D9 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D10 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D11 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D12 3.06850 0.00001 -0.00049 0.00046 -0.00003 3.06847 D13 -0.07848 0.00000 -0.00060 0.00002 -0.00058 -0.07906 D14 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D15 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D16 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D17 1.01545 0.00000 0.00068 0.00031 0.00099 1.01644 D18 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 D19 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D20 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D21 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D22 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D23 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D24 -0.00335 0.00000 0.00004 -0.00007 -0.00003 -0.00338 D25 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 D26 -0.01104 -0.00001 -0.00013 -0.00018 -0.00032 -0.01136 D27 -3.13555 -0.00002 -0.00016 -0.00035 -0.00051 -3.13606 D28 3.13178 0.00000 -0.00002 0.00017 0.00015 3.13192 D29 0.00727 0.00000 -0.00005 0.00000 -0.00005 0.00722 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5531 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0748 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0735 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3163 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4634 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.064 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1939 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2758 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8673 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6453 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3261 -DE/DX = 0.0 ! ! A9 A(1,4,15) 111.775 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5309 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.7234 -DE/DX = 0.0 ! ! A12 A(6,4,15) 109.738 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3003 -DE/DX = 0.0 ! ! A14 A(1,7,9) 125.0243 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6747 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8438 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.7797 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3762 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.2635 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.9606 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.7758 -DE/DX = 0.0 ! ! A22 A(4,15,12) 124.5298 -DE/DX = 0.0 ! ! A23 A(4,15,16) 115.5492 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.9143 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -66.7783 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 50.301 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) 172.0016 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 175.9065 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -67.0142 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 54.6864 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 53.556 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 170.6354 -DE/DX = 0.0 ! ! D9 D(7,1,4,15) -67.664 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 57.5257 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -122.7829 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 175.8121 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -4.4965 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -62.4575 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 117.2339 -DE/DX = 0.0 ! ! D16 D(1,4,15,12) -120.8781 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 58.1812 -DE/DX = 0.0 ! ! D18 D(5,4,15,12) 118.5284 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -62.4122 -DE/DX = 0.0 ! ! D20 D(6,4,15,12) 0.5848 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) 179.6441 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.8706 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 0.3243 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.1917 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 180.0032 -DE/DX = 0.0 ! ! D26 D(13,12,15,4) -0.6328 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -179.6537 -DE/DX = 0.0 ! ! D28 D(14,12,15,4) 179.4375 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 0.4166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377241 4.091172 -2.205280 2 1 0 -2.168054 3.029676 -2.103340 3 1 0 -2.055073 4.582616 -1.294811 4 6 0 -3.910364 4.276717 -2.370676 5 1 0 -4.212267 3.844211 -3.321331 6 1 0 -4.424418 3.732402 -1.586245 7 6 0 -1.614461 4.632408 -3.389836 8 1 0 -1.821163 4.149327 -4.330244 9 6 0 -0.750536 5.624625 -3.342838 10 1 0 -0.237009 5.970473 -4.219754 11 1 0 -0.518977 6.130248 -2.423496 12 6 0 -5.141716 6.250274 -1.449834 13 1 0 -5.618431 5.652259 -0.694637 14 1 0 -5.385769 7.295644 -1.452145 15 6 0 -4.306138 5.731620 -2.324717 16 1 0 -3.843417 6.361546 -3.062863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.161915 2.515109 3.050493 1.087176 0.000000 6 H 2.168607 2.419171 2.534087 1.084372 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 2.715611 8 H 2.197288 2.516557 3.075111 2.867211 2.613117 9 C 2.508324 3.206162 2.642350 3.570220 3.892803 10 H 3.488620 4.105659 3.713057 4.447633 4.596828 11 H 2.767417 3.526401 2.455338 3.865214 4.435365 12 C 3.588140 4.431928 3.511764 2.501821 3.186772 13 H 3.901839 4.557136 3.768537 2.760202 3.485090 14 H 4.459495 5.382957 4.298699 3.483452 4.096749 15 C 2.534952 3.452668 2.729142 1.508474 2.136437 16 H 2.835440 3.850829 3.080385 2.197753 2.557309 6 7 8 9 10 6 H 0.000000 7 C 3.458152 0.000000 8 H 3.805299 1.077247 0.000000 9 C 4.490383 1.316461 2.073093 0.000000 10 H 5.429431 2.092022 2.416262 1.073453 0.000000 11 H 4.658661 2.092229 3.042272 1.074460 1.825261 12 C 2.621603 4.338506 4.872044 4.822589 5.639760 13 H 2.430325 4.933150 5.467695 5.541672 6.441072 14 H 3.693084 5.007019 5.557803 5.277538 5.993786 15 C 2.134527 3.096429 3.563831 3.700044 4.495111 16 H 3.070889 2.839907 3.254178 3.191763 3.807559 11 12 13 14 15 11 H 0.000000 12 C 4.725690 0.000000 13 H 5.405725 1.074802 0.000000 14 H 5.097778 1.073483 1.824462 0.000000 15 C 3.809364 1.316288 2.094175 2.091209 0.000000 16 H 3.393257 2.073602 3.043396 2.417810 1.075071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -0.536471 1.326148 1.271716 6 1 0 -1.362860 1.659353 -0.236293 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 2.276028 -0.969595 -0.133035 10 1 0 3.007738 -1.486049 0.458724 11 1 0 2.043924 -1.401660 -1.089022 12 6 0 -2.537829 -0.683556 -0.181271 13 1 0 -3.142830 0.061234 -0.665483 14 1 0 -2.954657 -1.671221 -0.125247 15 6 0 -1.352444 -0.402183 0.317031 16 1 0 -0.772563 -1.174215 0.789770 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455954 0.386859 0.388738 0.248828 -0.048720 -0.037506 2 H 0.386859 0.503814 -0.021919 -0.044838 -0.000460 -0.002191 3 H 0.388738 -0.021919 0.489429 -0.041343 0.003157 -0.000747 4 C 0.248828 -0.044838 -0.041343 5.462642 0.383749 0.393969 5 H -0.048720 -0.000460 0.003157 0.383749 0.514265 -0.023284 6 H -0.037506 -0.002191 -0.000747 0.393969 -0.023284 0.491677 7 C 0.270173 -0.048694 -0.048867 -0.091484 -0.001454 0.003526 8 H -0.040623 -0.000653 0.002209 0.000039 0.001978 -0.000037 9 C -0.078910 0.001058 0.001851 0.000618 0.000180 -0.000048 10 H 0.002580 -0.000063 0.000054 -0.000071 0.000000 0.000001 11 H -0.001787 0.000055 0.002248 0.000001 0.000006 0.000000 12 C 0.000544 -0.000026 0.000861 -0.080368 0.000662 0.001973 13 H 0.000013 -0.000001 0.000046 -0.001841 0.000083 0.002397 14 H -0.000070 0.000001 -0.000011 0.002671 -0.000066 0.000058 15 C -0.090468 0.004086 -0.000313 0.265666 -0.048376 -0.050619 16 H -0.001729 0.000020 0.000339 -0.039525 -0.000046 0.002173 7 8 9 10 11 12 1 C 0.270173 -0.040623 -0.078910 0.002580 -0.001787 0.000544 2 H -0.048694 -0.000653 0.001058 -0.000063 0.000055 -0.000026 3 H -0.048867 0.002209 0.001851 0.000054 0.002248 0.000861 4 C -0.091484 0.000039 0.000618 -0.000071 0.000001 -0.080368 5 H -0.001454 0.001978 0.000180 0.000000 0.000006 0.000662 6 H 0.003526 -0.000037 -0.000048 0.000001 0.000000 0.001973 7 C 5.288933 0.397754 0.541972 -0.051580 -0.054382 0.000198 8 H 0.397754 0.460386 -0.041053 -0.002096 0.002299 0.000000 9 C 0.541972 -0.041053 5.195653 0.395994 0.399413 0.000054 10 H -0.051580 -0.002096 0.395994 0.466345 -0.021368 0.000000 11 H -0.054382 0.002299 0.399413 -0.021368 0.464950 0.000004 12 C 0.000198 0.000000 0.000054 0.000000 0.000004 5.195736 13 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.399802 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.396780 15 C -0.000178 0.000154 0.000108 0.000002 0.000066 0.544566 16 H 0.004264 0.000078 0.001674 0.000035 0.000050 -0.038967 13 14 15 16 1 C 0.000013 -0.000070 -0.090468 -0.001729 2 H -0.000001 0.000001 0.004086 0.000020 3 H 0.000046 -0.000011 -0.000313 0.000339 4 C -0.001841 0.002671 0.265666 -0.039525 5 H 0.000083 -0.000066 -0.048376 -0.000046 6 H 0.002397 0.000058 -0.050619 0.002173 7 C -0.000001 0.000001 -0.000178 0.004264 8 H 0.000000 0.000000 0.000154 0.000078 9 C 0.000000 0.000000 0.000108 0.001674 10 H 0.000000 0.000000 0.000002 0.000035 11 H 0.000000 0.000000 0.000066 0.000050 12 C 0.399802 0.396780 0.544566 -0.038967 13 H 0.472544 -0.021970 -0.054823 0.002189 14 H -0.021970 0.467845 -0.051777 -0.001941 15 C -0.054823 -0.051777 5.290744 0.394983 16 H 0.002189 -0.001941 0.394983 0.441859 Mulliken charges: 1 1 C -0.453875 2 H 0.222954 3 H 0.224268 4 C -0.458712 5 H 0.218325 6 H 0.218661 7 C -0.210180 8 H 0.219565 9 C -0.418563 10 H 0.210167 11 H 0.208445 12 C -0.421820 13 H 0.201564 14 H 0.208478 15 C -0.203821 16 H 0.234545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006653 4 C -0.021726 7 C 0.009385 9 C 0.000049 12 C -0.011778 15 C 0.030724 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= -0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= 4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= -11.2331 XXXZ= 30.2735 YYYX= 2.8125 YYYZ= -1.4230 ZZZX= 2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= -0.0228 ZZXY= -3.3569 N-N= 2.176660764981D+02 E-N=-9.735491322896D+02 KE= 2.312812570329D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|EZ113|05-Feb-2016| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.377 24109,4.0911715259,-2.2052800481|H,-2.1680544296,3.0296756528,-2.10333 96505|H,-2.0550726967,4.5826157979,-1.2948110999|C,-3.9103644093,4.276 7169645,-2.3706758855|H,-4.2122671005,3.8442113484,-3.3213305303|H,-4. 4244182415,3.7324023727,-1.5862446953|C,-1.6144606573,4.6324080257,-3. 389835781|H,-1.8211628422,4.1493274966,-4.330243926|C,-0.7505360987,5. 6246250786,-3.3428379486|H,-0.2370093156,5.9704729556,-4.2197538767|H, -0.5189765266,6.130247566,-2.4234959429|C,-5.1417159995,6.2502743879,- 1.4498335383|H,-5.6184309756,5.6522594717,-0.6946373006|H,-5.385769232 3,7.295644144,-1.4521451627|C,-4.3061384551,5.7316201508,-2.3247171924 |H,-3.8434167095,6.3615456808,-3.0628632111||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6926612|RMSD=3.905e-009|RMSF=1.556e-005|Dipole=0.030 4856,-0.1272346,-0.0294104|Quadrupole=-1.6125727,0.8054725,0.8071001,0 .9853539,-0.9754511,-0.0153229|PG=C01 [X(C6H10)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 12:40:10 2016.