Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4844. 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-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.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; ------- gauche3 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.08978 0.01548 0. C -5.76387 0.01548 0. H -7.68337 0.93952 0. H -7.6834 -0.90853 -0.00002 H -5.17028 -0.90856 -0.00002 C -5.94446 1.86018 0.87751 C -5.18472 1.95543 2.01476 C -4.73829 1.08765 2.60253 C -4.99528 0.0811 3.40797 H -4.19111 -0.47002 3.84897 H -6.00864 -0.18712 3.62259 H -3.68255 1.09482 2.42857 H -4.3589 2.58566 1.75838 H -5.78072 2.5023 2.7152 H -5.6278 2.60964 0.18257 H -6.97094 2.02816 1.12855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 2.0507 estimate D2E/DX2 ! ! R6 R(6,7) 1.371 estimate D2E/DX2 ! ! R7 R(6,15) 1.07 estimate D2E/DX2 ! ! R8 R(6,16) 1.07 estimate D2E/DX2 ! ! R9 R(7,8) 1.1392 estimate D2E/DX2 ! ! R10 R(7,13) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.07 estimate D2E/DX2 ! ! R12 R(8,9) 1.3145 estimate D2E/DX2 ! ! R13 R(8,12) 1.07 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 84.948 estimate D2E/DX2 ! ! A6 A(5,2,6) 143.5551 estimate D2E/DX2 ! ! A7 A(2,6,7) 111.6317 estimate D2E/DX2 ! ! A8 A(2,6,15) 109.0315 estimate D2E/DX2 ! ! A9 A(2,6,16) 109.0315 estimate D2E/DX2 ! ! A10 A(7,6,15) 109.0315 estimate D2E/DX2 ! ! A11 A(7,6,16) 109.0315 estimate D2E/DX2 ! ! A12 A(15,6,16) 109.0456 estimate D2E/DX2 ! ! A13 A(6,7,8) 126.3143 estimate D2E/DX2 ! ! A14 A(6,7,13) 105.6553 estimate D2E/DX2 ! ! A15 A(6,7,14) 105.6553 estimate D2E/DX2 ! ! A16 A(8,7,13) 105.6553 estimate D2E/DX2 ! ! A17 A(8,7,14) 105.6553 estimate D2E/DX2 ! ! A18 A(13,7,14) 106.6017 estimate D2E/DX2 ! ! A19 A(7,8,9) 145.3665 estimate D2E/DX2 ! ! A20 A(7,8,12) 107.3167 estimate D2E/DX2 ! ! A21 A(9,8,12) 107.3167 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,11) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 25.44 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -154.5614 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 129.3103 estimate D2E/DX2 ! ! D6 D(1,2,6,15) -110.1675 estimate D2E/DX2 ! ! D7 D(1,2,6,16) 8.7882 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -13.2176 estimate D2E/DX2 ! ! D9 D(5,2,6,15) 107.3045 estimate D2E/DX2 ! ! D10 D(5,2,6,16) -133.7398 estimate D2E/DX2 ! ! D11 D(2,6,7,8) -16.749 estimate D2E/DX2 ! ! D12 D(2,6,7,13) 106.8765 estimate D2E/DX2 ! ! D13 D(2,6,7,14) -140.3745 estimate D2E/DX2 ! ! D14 D(15,6,7,8) -137.2711 estimate D2E/DX2 ! ! D15 D(15,6,7,13) -13.6456 estimate D2E/DX2 ! ! D16 D(15,6,7,14) 99.1034 estimate D2E/DX2 ! ! D17 D(16,6,7,8) 103.7731 estimate D2E/DX2 ! ! D18 D(16,6,7,13) -132.6013 estimate D2E/DX2 ! ! D19 D(16,6,7,14) -19.8524 estimate D2E/DX2 ! ! D20 D(6,7,8,9) -72.1271 estimate D2E/DX2 ! ! D21 D(6,7,8,12) 107.8729 estimate D2E/DX2 ! ! D22 D(13,7,8,9) 164.2473 estimate D2E/DX2 ! ! D23 D(13,7,8,12) -15.7527 estimate D2E/DX2 ! ! D24 D(14,7,8,9) 51.4984 estimate D2E/DX2 ! ! D25 D(14,7,8,12) -128.5016 estimate D2E/DX2 ! ! D26 D(7,8,9,10) -172.6121 estimate D2E/DX2 ! ! D27 D(7,8,9,11) 7.3879 estimate D2E/DX2 ! ! D28 D(12,8,9,10) 7.3879 estimate D2E/DX2 ! ! D29 D(12,8,9,11) -172.6121 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 -7.089783 0.015480 0.000000 2 6 0 -5.763867 0.015480 0.000000 3 1 0 -7.683368 0.939518 0.000000 4 1 0 -7.683399 -0.908534 -0.000022 5 1 0 -5.170282 -0.908558 -0.000019 6 6 0 -5.944457 1.860183 0.877508 7 6 0 -5.184715 1.955430 2.014764 8 6 0 -4.738290 1.087646 2.602534 9 6 0 -4.995279 0.081096 3.407970 10 1 0 -4.191108 -0.470019 3.848969 11 1 0 -6.008639 -0.187117 3.622593 12 1 0 -3.682552 1.094821 2.428565 13 1 0 -4.358899 2.585663 1.758379 14 1 0 -5.780718 2.502298 2.715205 15 1 0 -5.627802 2.609645 0.182572 16 1 0 -6.970937 2.028163 1.128551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.341949 2.050747 2.154404 3.385229 3.005883 7 C 3.384075 2.856239 3.366693 4.301753 3.501712 8 C 3.667730 2.995752 3.933015 4.408140 3.308282 9 C 4.000689 3.494179 4.424587 4.451939 3.553087 10 H 4.842787 4.186149 5.384908 5.215661 3.995724 11 H 3.785907 3.636501 4.146951 4.055687 3.787695 12 H 4.321126 3.375616 4.682796 5.090997 3.482081 13 H 4.141916 3.416383 4.105337 5.133585 3.994983 14 H 3.907717 3.681968 3.665337 4.756725 4.402160 15 H 2.983356 2.604138 2.654809 4.078775 3.552522 16 H 2.310550 2.604138 1.722304 3.225751 3.624963 6 7 8 9 10 6 C 0.000000 7 C 1.370996 0.000000 8 C 2.242179 1.139218 0.000000 9 C 3.235633 2.343082 1.314501 0.000000 10 H 4.163370 3.199119 2.068654 1.070000 0.000000 11 H 3.425061 2.802583 2.068654 1.070000 1.853294 12 H 2.847415 1.779993 1.070000 1.926168 2.173683 13 H 1.953522 1.070000 1.760849 3.065776 3.706199 14 H 1.953522 1.070000 1.760849 2.638002 3.556255 15 H 1.070000 1.995308 2.993982 4.146906 4.999088 16 H 1.070000 1.995308 2.835826 3.590270 4.622666 11 12 13 14 15 11 H 0.000000 12 H 2.912001 0.000000 13 H 3.726291 1.768956 0.000000 14 H 2.847500 2.542726 1.715819 0.000000 15 H 4.449793 3.335143 2.023329 2.539515 0.000000 16 H 3.471848 3.657136 2.744127 2.039338 1.742702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156674 -0.532109 -0.360048 2 6 0 1.464593 -0.490176 0.770137 3 1 0 2.306639 0.349700 -0.997318 4 1 0 2.626401 -1.451436 -0.734718 5 1 0 1.314644 -1.371981 1.407417 6 6 0 0.506779 1.107496 -0.087535 7 6 0 -0.856136 0.972289 -0.025796 8 6 0 -1.429948 0.010378 0.182252 9 6 0 -1.794398 -1.157267 -0.299095 10 1 0 -2.487138 -1.766703 0.242751 11 1 0 -1.398318 -1.498289 -1.232757 12 1 0 -1.836942 0.089317 1.168672 13 1 0 -1.182076 1.669466 0.717579 14 1 0 -1.224690 1.331179 -0.964021 15 1 0 0.792271 2.001974 0.425597 16 1 0 0.803824 1.183107 -1.112692 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7714753 2.4521069 1.9852373 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 226.6227800528 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= 2.15D-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=4723582. 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) = -231.325873178 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.9945 ********************************************************************** 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 -- -11.20298 -11.18522 -11.15776 -11.14254 -11.14225 Alpha occ. eigenvalues -- -11.13203 -1.19885 -1.03674 -0.99698 -0.91114 Alpha occ. eigenvalues -- -0.75188 -0.74124 -0.70984 -0.64810 -0.63040 Alpha occ. eigenvalues -- -0.59774 -0.58746 -0.54242 -0.52222 -0.41033 Alpha occ. eigenvalues -- -0.37922 -0.34767 -0.32362 Alpha virt. eigenvalues -- 0.15168 0.17584 0.21231 0.23507 0.27390 Alpha virt. eigenvalues -- 0.32210 0.32954 0.33446 0.34724 0.39479 Alpha virt. eigenvalues -- 0.40254 0.46208 0.47836 0.55043 0.57531 Alpha virt. eigenvalues -- 0.59066 0.68425 0.83092 0.89648 0.92230 Alpha virt. eigenvalues -- 0.97097 1.00279 1.02873 1.06224 1.07658 Alpha virt. eigenvalues -- 1.10604 1.12059 1.13354 1.15220 1.17077 Alpha virt. eigenvalues -- 1.22207 1.28527 1.29893 1.31295 1.33230 Alpha virt. eigenvalues -- 1.34135 1.35936 1.37933 1.39194 1.40630 Alpha virt. eigenvalues -- 1.45115 1.49087 1.56928 1.65966 1.70714 Alpha virt. eigenvalues -- 1.73631 1.83010 1.97428 2.04667 2.30513 Alpha virt. eigenvalues -- 2.66795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294137 0.492417 0.419926 0.378616 -0.051219 -0.118189 2 C 0.492417 5.286687 -0.059190 -0.054936 0.389333 0.319392 3 H 0.419926 -0.059190 0.520720 -0.035002 0.001868 -0.039987 4 H 0.378616 -0.054936 -0.035002 0.530785 -0.001765 0.006819 5 H -0.051219 0.389333 0.001868 -0.001765 0.434317 -0.005767 6 C -0.118189 0.319392 -0.039987 0.006819 -0.005767 5.463684 7 C 0.003499 -0.052008 0.002671 -0.000289 0.000347 0.116900 8 C -0.000033 -0.003337 0.000142 -0.000002 0.000380 -0.134614 9 C -0.000390 0.001219 -0.000040 0.000033 0.000117 -0.001067 10 H 0.000003 0.000016 0.000000 0.000000 0.000008 -0.000045 11 H 0.000349 0.000484 -0.000001 0.000003 0.000003 0.000154 12 H 0.000035 0.001075 0.000000 0.000000 -0.000015 0.007521 13 H -0.000202 0.001905 -0.000062 0.000003 -0.000017 -0.067166 14 H -0.000009 0.002567 -0.000242 0.000014 -0.000013 -0.048031 15 H 0.002640 -0.015596 0.001859 -0.000076 0.000139 0.396225 16 H -0.021701 -0.010373 -0.006178 0.000505 0.000131 0.405205 7 8 9 10 11 12 1 C 0.003499 -0.000033 -0.000390 0.000003 0.000349 0.000035 2 C -0.052008 -0.003337 0.001219 0.000016 0.000484 0.001075 3 H 0.002671 0.000142 -0.000040 0.000000 -0.000001 0.000000 4 H -0.000289 -0.000002 0.000033 0.000000 0.000003 0.000000 5 H 0.000347 0.000380 0.000117 0.000008 0.000003 -0.000015 6 C 0.116900 -0.134614 -0.001067 -0.000045 0.000154 0.007521 7 C 6.205914 -0.068457 -0.092569 0.003243 0.001636 -0.141213 8 C -0.068457 5.567004 0.570952 -0.055421 -0.079335 0.463877 9 C -0.092569 0.570952 5.169873 0.410301 0.403883 -0.054173 10 H 0.003243 -0.055421 0.410301 0.458538 -0.019612 -0.006050 11 H 0.001636 -0.079335 0.403883 -0.019612 0.500634 0.004769 12 H -0.141213 0.463877 -0.054173 -0.006050 0.004769 0.538474 13 H 0.471591 -0.108203 0.007084 -0.000127 -0.000265 -0.037402 14 H 0.389737 -0.090897 -0.010102 -0.000041 0.002154 0.010400 15 H -0.069935 0.007694 -0.000160 0.000000 0.000006 0.000160 16 H -0.076373 0.003260 0.001022 0.000002 -0.000209 -0.000424 13 14 15 16 1 C -0.000202 -0.000009 0.002640 -0.021701 2 C 0.001905 0.002567 -0.015596 -0.010373 3 H -0.000062 -0.000242 0.001859 -0.006178 4 H 0.000003 0.000014 -0.000076 0.000505 5 H -0.000017 -0.000013 0.000139 0.000131 6 C -0.067166 -0.048031 0.396225 0.405205 7 C 0.471591 0.389737 -0.069935 -0.076373 8 C -0.108203 -0.090897 0.007694 0.003260 9 C 0.007084 -0.010102 -0.000160 0.001022 10 H -0.000127 -0.000041 0.000000 0.000002 11 H -0.000265 0.002154 0.000006 -0.000209 12 H -0.037402 0.010400 0.000160 -0.000424 13 H 0.516003 -0.023584 -0.013683 0.006344 14 H -0.023584 0.507334 0.002615 -0.009897 15 H -0.013683 0.002615 0.498057 -0.035443 16 H 0.006344 -0.009897 -0.035443 0.519612 Mulliken charges: 1 1 C -0.399879 2 C -0.299656 3 H 0.193518 4 H 0.175291 5 H 0.232154 6 C -0.301033 7 C -0.694694 8 C -0.073010 9 C -0.405982 10 H 0.209185 11 H 0.185348 12 H 0.212966 13 H 0.247783 14 H 0.267995 15 H 0.225496 16 H 0.224517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031070 2 C -0.067502 6 C 0.148981 7 C -0.178916 8 C 0.139956 9 C -0.011449 Electronic spatial extent (au): = 680.2029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5886 Y= 0.9549 Z= -0.6603 Tot= 1.3016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1399 YY= -36.2700 ZZ= -37.9459 XY= -0.5834 XZ= -2.6438 YZ= -1.4297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0213 YY= 2.8486 ZZ= 1.1727 XY= -0.5834 XZ= -2.6438 YZ= -1.4297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3227 YYY= 2.0808 ZZZ= -1.9863 XYY= 0.1567 XXY= -1.9355 XXZ= -1.3643 XZZ= -1.7653 YZZ= 0.2310 YYZ= 1.5377 XYZ= -1.9415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.1536 YYYY= -242.4872 ZZZZ= -104.5856 XXXY= 3.9484 XXXZ= -23.3347 YYYX= 1.8679 YYYZ= -0.7160 ZZZX= -4.9144 ZZZY= -4.2320 XXYY= -129.6585 XXZZ= -116.7838 YYZZ= -53.2502 XXYZ= -4.7413 YYXZ= -0.6698 ZZXY= -3.2939 N-N= 2.266227800528D+02 E-N=-9.919086876519D+02 KE= 2.326086225830D+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 -0.030097892 -0.043518463 -0.021552936 2 6 -0.056228806 0.079630492 0.044663602 3 1 0.003945051 -0.030989391 -0.003594106 4 1 0.004463338 0.008140289 -0.011716614 5 1 0.004292073 0.026546026 0.007252175 6 6 -0.016626628 -0.034864838 -0.114031394 7 6 -0.173695533 0.461885664 -0.186553090 8 6 0.307864054 -0.480653039 0.292172402 9 6 -0.030966974 0.006885923 -0.002704694 10 1 -0.003219844 -0.005639613 -0.002550045 11 1 -0.003934213 -0.005485208 0.011631333 12 1 0.022009325 -0.019957886 0.014248000 13 1 -0.003723699 0.028957878 -0.002836426 14 1 -0.014308178 0.029099733 0.006177160 15 1 -0.005071377 -0.003319019 -0.016167236 16 1 -0.004700696 -0.016718549 -0.014438133 ------------------------------------------------------------------- Cartesian Forces: Max 0.480653039 RMS 0.122968079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.660276409 RMS 0.087512848 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 --- 0.00230 0.01532 0.02472 0.03069 0.03069 Eigenvalues --- 0.03220 0.03220 0.04611 0.05136 0.05538 Eigenvalues --- 0.05561 0.06373 0.07323 0.07981 0.09372 Eigenvalues --- 0.12267 0.12661 0.12828 0.14576 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21836 Eigenvalues --- 0.22000 0.22025 0.22231 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.50786 0.60481 Eigenvalues --- 0.63322 1.42419 RFO step: Lambda=-3.73399275D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.10485775 RMS(Int)= 0.00458621 Iteration 2 RMS(Cart)= 0.00612007 RMS(Int)= 0.00033769 Iteration 3 RMS(Cart)= 0.00001930 RMS(Int)= 0.00033754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.02169 0.00000 0.01156 0.01156 2.51718 R2 2.07542 -0.02821 0.00000 -0.02066 -0.02066 2.05477 R3 2.07542 -0.00926 0.00000 -0.00678 -0.00678 2.06863 R4 2.07542 -0.02002 0.00000 -0.01466 -0.01466 2.06076 R5 3.87535 -0.04873 0.00000 -0.05608 -0.05608 3.81927 R6 2.59081 0.16397 0.00000 0.09705 0.09705 2.68785 R7 2.02201 0.00667 0.00000 0.00467 0.00467 2.02668 R8 2.02201 -0.00150 0.00000 -0.00105 -0.00105 2.02096 R9 2.15281 0.66028 0.00000 0.19158 0.19158 2.34439 R10 2.02201 0.01486 0.00000 0.01040 0.01040 2.03240 R11 2.02201 0.02689 0.00000 0.01881 0.01881 2.04081 R12 2.48405 0.01461 0.00000 0.00757 0.00757 2.49161 R13 2.02201 0.01927 0.00000 0.01348 0.01348 2.03548 R14 2.02201 -0.00057 0.00000 -0.00040 -0.00040 2.02161 R15 2.02201 0.00743 0.00000 0.00520 0.00520 2.02721 A1 2.14180 0.01814 0.00000 0.01773 0.01770 2.15949 A2 2.14183 -0.00840 0.00000 -0.00821 -0.00825 2.13358 A3 1.99956 -0.00974 0.00000 -0.00952 -0.00956 1.99000 A4 2.14180 -0.07419 0.00000 -0.06033 -0.05903 2.08277 A5 1.48262 0.15772 0.00000 0.14039 0.14113 1.62375 A6 2.50551 -0.07719 0.00000 -0.07065 -0.07104 2.43447 A7 1.94834 -0.00163 0.00000 -0.00137 -0.00133 1.94701 A8 1.90296 -0.00879 0.00000 -0.01013 -0.01015 1.89281 A9 1.90296 -0.01325 0.00000 -0.01478 -0.01479 1.88817 A10 1.90296 0.01033 0.00000 0.01157 0.01152 1.91448 A11 1.90296 0.01496 0.00000 0.01637 0.01633 1.91928 A12 1.90320 -0.00164 0.00000 -0.00170 -0.00196 1.90124 A13 2.20460 -0.03746 0.00000 -0.03236 -0.03226 2.17234 A14 1.84403 0.00176 0.00000 0.00020 0.00041 1.84445 A15 1.84403 0.00165 0.00000 -0.00060 -0.00051 1.84352 A16 1.84403 0.02728 0.00000 0.02702 0.02697 1.87101 A17 1.84403 0.01995 0.00000 0.01870 0.01853 1.86256 A18 1.86055 -0.01218 0.00000 -0.01261 -0.01283 1.84772 A19 2.53712 -0.07026 0.00000 -0.06175 -0.06175 2.47537 A20 1.87303 0.06207 0.00000 0.05722 0.05722 1.93025 A21 1.87303 0.00818 0.00000 0.00453 0.00453 1.87756 A22 2.09440 -0.00081 0.00000 -0.00079 -0.00079 2.09360 A23 2.09440 0.01019 0.00000 0.00996 0.00996 2.10436 A24 2.09440 -0.00938 0.00000 -0.00917 -0.00917 2.08523 D1 -3.14157 0.00027 0.00000 0.00317 0.00407 -3.13750 D2 0.44401 0.00600 0.00000 0.00494 0.00403 0.44804 D3 0.00000 -0.01309 0.00000 -0.01409 -0.01318 -0.01319 D4 -2.69760 -0.00737 0.00000 -0.01232 -0.01322 -2.71083 D5 2.25689 0.01937 0.00000 0.02310 0.02258 2.27947 D6 -1.92279 0.02540 0.00000 0.02995 0.02938 -1.89341 D7 0.15338 0.01052 0.00000 0.01333 0.01286 0.16624 D8 -0.23069 -0.01498 0.00000 -0.01767 -0.01715 -0.24784 D9 1.87282 -0.00895 0.00000 -0.01082 -0.01035 1.86247 D10 -2.33420 -0.02383 0.00000 -0.02744 -0.02687 -2.36106 D11 -0.29232 -0.00460 0.00000 -0.00584 -0.00583 -0.29815 D12 1.86535 0.00702 0.00000 0.00793 0.00798 1.87333 D13 -2.45000 -0.00518 0.00000 -0.00636 -0.00642 -2.45642 D14 -2.39583 0.00056 0.00000 0.00000 0.00006 -2.39577 D15 -0.23816 0.01218 0.00000 0.01378 0.01387 -0.22429 D16 1.72968 -0.00002 0.00000 -0.00052 -0.00053 1.72915 D17 1.81118 -0.01225 0.00000 -0.01430 -0.01434 1.79684 D18 -2.31433 -0.00063 0.00000 -0.00052 -0.00053 -2.31486 D19 -0.34649 -0.01283 0.00000 -0.01482 -0.01493 -0.36142 D20 -1.25886 0.00123 0.00000 0.00162 0.00159 -1.25726 D21 1.88274 0.00086 0.00000 0.00115 0.00112 1.88386 D22 2.86666 0.00036 0.00000 -0.00086 -0.00063 2.86602 D23 -0.27494 -0.00002 0.00000 -0.00132 -0.00110 -0.27604 D24 0.89882 -0.00590 0.00000 -0.00599 -0.00618 0.89264 D25 -2.24278 -0.00627 0.00000 -0.00646 -0.00665 -2.24942 D26 -3.01265 -0.00502 0.00000 -0.00644 -0.00644 -3.01909 D27 0.12894 -0.00514 0.00000 -0.00660 -0.00660 0.12235 D28 0.12894 -0.00464 0.00000 -0.00598 -0.00598 0.12297 D29 -3.01265 -0.00476 0.00000 -0.00613 -0.00614 -3.01878 Item Value Threshold Converged? Maximum Force 0.660276 0.000450 NO RMS Force 0.087513 0.000300 NO Maximum Displacement 0.303411 0.001800 NO RMS Displacement 0.105102 0.001200 NO Predicted change in Energy=-1.615074D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.143172 -0.053251 -0.046867 2 6 0 -5.820846 0.093576 0.018060 3 1 0 -7.841763 0.778960 -0.088021 4 1 0 -7.620604 -1.037790 -0.079308 5 1 0 -5.186000 -0.792422 0.052544 6 6 0 -5.957832 1.919838 0.872882 7 6 0 -5.131684 2.020220 2.026348 8 6 0 -4.655405 1.050008 2.635387 9 6 0 -4.997126 0.058316 3.434280 10 1 0 -4.241637 -0.561438 3.869702 11 1 0 -6.029321 -0.134731 3.653602 12 1 0 -3.594775 0.977436 2.462156 13 1 0 -4.309059 2.651378 1.740635 14 1 0 -5.703611 2.587970 2.745274 15 1 0 -5.661526 2.655568 0.151011 16 1 0 -6.979737 2.087555 1.139885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332036 0.000000 3 H 1.087335 2.136612 0.000000 4 H 1.094674 2.128051 1.830182 0.000000 5 H 2.094464 1.090509 3.089025 2.450488 0.000000 6 C 2.478719 2.021069 2.402943 3.524066 2.936841 7 C 3.555782 2.867076 3.654561 4.469893 3.436540 8 C 3.821080 3.020499 4.200392 4.529997 3.216699 9 C 4.091008 3.514302 4.584527 4.519888 3.492216 10 H 4.900681 4.214035 5.515537 5.219101 3.939020 11 H 3.865330 3.648664 4.256703 4.157201 3.756510 12 H 4.466389 3.422017 4.957792 5.169862 3.386830 13 H 4.306086 3.434401 4.396581 5.280954 3.934264 14 H 4.104197 3.697762 3.983940 4.979886 4.352673 15 H 3.093886 2.570382 2.886560 4.187114 3.482018 16 H 2.453190 2.564659 1.990795 3.415395 3.562874 6 7 8 9 10 6 C 0.000000 7 C 1.422351 0.000000 8 C 2.357826 1.240598 0.000000 9 C 3.308925 2.418563 1.318506 0.000000 10 H 4.252410 3.294708 2.071593 1.069790 0.000000 11 H 3.458146 2.845615 2.080389 1.072752 1.850566 12 H 2.999659 1.907725 1.077131 1.938142 2.183517 13 H 2.001649 1.075501 1.866794 3.172671 3.854823 14 H 2.004216 1.079951 1.864441 2.715327 3.649723 15 H 1.072470 2.049705 3.124456 4.238750 5.117995 16 H 1.069444 2.050769 2.952211 3.648672 4.686818 11 12 13 14 15 11 H 0.000000 12 H 2.929757 0.000000 13 H 3.792248 1.957773 0.000000 14 H 2.888641 2.668551 1.719911 0.000000 15 H 4.493238 3.525475 2.087125 2.595485 0.000000 16 H 3.487208 3.799833 2.794873 2.110968 1.743041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250579 -0.594857 -0.310605 2 6 0 1.459608 -0.398468 0.743016 3 1 0 2.514667 0.184824 -1.020995 4 1 0 2.706829 -1.566463 -0.525380 5 1 0 1.244756 -1.232036 1.412503 6 6 0 0.508597 1.158839 -0.125945 7 6 0 -0.904543 1.022323 -0.039457 8 6 0 -1.492942 -0.039378 0.216788 9 6 0 -1.793815 -1.210659 -0.308601 10 1 0 -2.450785 -1.876222 0.210887 11 1 0 -1.385230 -1.504902 -1.255847 12 1 0 -1.908279 -0.012165 1.210249 13 1 0 -1.222378 1.746114 0.689795 14 1 0 -1.288877 1.369594 -0.987078 15 1 0 0.815276 2.061120 0.366021 16 1 0 0.809114 1.203336 -1.151332 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4942271 2.3486431 1.8775351 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 221.2894092792 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= 3.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.014395 0.005560 -0.004790 Ang= 1.85 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=4723252. 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) = -231.474730051 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.9984 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 -0.006322765 -0.032432275 -0.016705319 2 6 -0.067274787 0.073258090 0.048072265 3 1 0.007086390 -0.012353324 0.004894013 4 1 0.004580290 0.008034808 -0.010991487 5 1 0.009516388 0.023914962 0.005479623 6 6 -0.000323590 -0.053727786 -0.087051177 7 6 -0.083920655 0.251431010 -0.074310981 8 6 0.175549066 -0.269628311 0.141172039 9 6 -0.028128450 0.012909433 -0.005091923 10 1 -0.002910565 -0.005210018 -0.002153564 11 1 -0.001699231 -0.003575145 0.009362154 12 1 0.010786092 -0.004120258 0.005363925 13 1 0.001386183 0.014114042 0.001422233 14 1 -0.006452456 0.017993055 0.003185210 15 1 -0.003046774 -0.002745328 -0.010847756 16 1 -0.008825134 -0.017862955 -0.011799254 ------------------------------------------------------------------- Cartesian Forces: Max 0.269628311 RMS 0.068758700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.342805026 RMS 0.047637129 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= -1.49D-01 DEPred=-1.62D-01 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2030D-01 Trust test= 9.22D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16450185 RMS(Int)= 0.02770379 Iteration 2 RMS(Cart)= 0.05177975 RMS(Int)= 0.00198526 Iteration 3 RMS(Cart)= 0.00152522 RMS(Int)= 0.00179449 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00179449 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51718 -0.00014 0.02313 0.00000 0.02313 2.54031 R2 2.05477 -0.01419 -0.04132 0.00000 -0.04132 2.01345 R3 2.06863 -0.00890 -0.01357 0.00000 -0.01357 2.05507 R4 2.06076 -0.01372 -0.02932 0.00000 -0.02932 2.03145 R5 3.81927 -0.07116 -0.11217 0.00000 -0.11217 3.70710 R6 2.68785 0.10253 0.19409 0.00000 0.19409 2.88195 R7 2.02668 0.00458 0.00934 0.00000 0.00934 2.03601 R8 2.02096 0.00269 -0.00210 0.00000 -0.00210 2.01885 R9 2.34439 0.34281 0.38316 0.00000 0.38316 2.72755 R10 2.03240 0.00897 0.02079 0.00000 0.02079 2.05319 R11 2.04081 0.01500 0.03761 0.00000 0.03761 2.07842 R12 2.49161 0.00667 0.01514 0.00000 0.01514 2.50675 R13 2.03548 0.01004 0.02695 0.00000 0.02695 2.06243 R14 2.02161 0.00009 -0.00079 0.00000 -0.00079 2.02082 R15 2.02721 0.00419 0.01040 0.00000 0.01040 2.03761 A1 2.15949 0.00334 0.03539 0.00000 0.03517 2.19466 A2 2.13358 -0.00189 -0.01650 0.00000 -0.01672 2.11686 A3 1.99000 -0.00153 -0.01912 0.00000 -0.01934 1.97066 A4 2.08277 -0.03238 -0.11806 0.00000 -0.11264 1.97013 A5 1.62375 0.09150 0.28227 0.00000 0.28536 1.90912 A6 2.43447 -0.05231 -0.14208 0.00000 -0.14336 2.29111 A7 1.94701 0.00379 -0.00266 0.00000 -0.00239 1.94462 A8 1.89281 -0.00654 -0.02030 0.00000 -0.02038 1.87243 A9 1.88817 -0.01610 -0.02958 0.00000 -0.02961 1.85856 A10 1.91448 0.00560 0.02304 0.00000 0.02271 1.93719 A11 1.91928 0.01257 0.03265 0.00000 0.03234 1.95162 A12 1.90124 0.00010 -0.00392 0.00000 -0.00551 1.89574 A13 2.17234 -0.02892 -0.06453 0.00000 -0.06390 2.10844 A14 1.84445 0.00740 0.00083 0.00000 0.00210 1.84655 A15 1.84352 0.00336 -0.00102 0.00000 -0.00046 1.84306 A16 1.87101 0.01363 0.05395 0.00000 0.05360 1.92460 A17 1.86256 0.01411 0.03706 0.00000 0.03600 1.89856 A18 1.84772 -0.00840 -0.02566 0.00000 -0.02696 1.82076 A19 2.47537 -0.05318 -0.12350 0.00000 -0.12350 2.35187 A20 1.93025 0.03362 0.11445 0.00000 0.11445 2.04470 A21 1.87756 0.01956 0.00906 0.00000 0.00906 1.88661 A22 2.09360 -0.00006 -0.00159 0.00000 -0.00159 2.09202 A23 2.10436 0.00788 0.01992 0.00000 0.01992 2.12428 A24 2.08523 -0.00782 -0.01834 0.00000 -0.01834 2.06689 D1 -3.13750 -0.00542 0.00814 0.00000 0.01328 -3.12423 D2 0.44804 -0.00219 0.00806 0.00000 0.00292 0.45096 D3 -0.01319 -0.01147 -0.02637 0.00000 -0.02122 -0.03441 D4 -2.71083 -0.00824 -0.02644 0.00000 -0.03158 -2.74241 D5 2.27947 0.01381 0.04515 0.00000 0.04206 2.32153 D6 -1.89341 0.01883 0.05876 0.00000 0.05534 -1.83806 D7 0.16624 0.00646 0.02572 0.00000 0.02295 0.18919 D8 -0.24784 -0.01174 -0.03430 0.00000 -0.03121 -0.27905 D9 1.86247 -0.00672 -0.02069 0.00000 -0.01792 1.84455 D10 -2.36106 -0.01910 -0.05373 0.00000 -0.05032 -2.41138 D11 -0.29815 -0.00004 -0.01165 0.00000 -0.01156 -0.30971 D12 1.87333 0.00399 0.01597 0.00000 0.01625 1.88958 D13 -2.45642 -0.00094 -0.01284 0.00000 -0.01318 -2.46960 D14 -2.39577 0.00199 0.00013 0.00000 0.00049 -2.39528 D15 -0.22429 0.00602 0.02775 0.00000 0.02830 -0.19599 D16 1.72915 0.00109 -0.00106 0.00000 -0.00113 1.72802 D17 1.79684 -0.00941 -0.02868 0.00000 -0.02889 1.76796 D18 -2.31486 -0.00539 -0.00105 0.00000 -0.00108 -2.31594 D19 -0.36142 -0.01032 -0.02987 0.00000 -0.03051 -0.39193 D20 -1.25726 0.00059 0.00319 0.00000 0.00303 -1.25423 D21 1.88386 0.00100 0.00225 0.00000 0.00207 1.88593 D22 2.86602 -0.00033 -0.00127 0.00000 0.00000 2.86602 D23 -0.27604 0.00008 -0.00221 0.00000 -0.00097 -0.27701 D24 0.89264 -0.00353 -0.01236 0.00000 -0.01343 0.87921 D25 -2.24942 -0.00312 -0.01330 0.00000 -0.01439 -2.26382 D26 -3.01909 -0.00422 -0.01288 0.00000 -0.01286 -3.03195 D27 0.12235 -0.00423 -0.01319 0.00000 -0.01317 0.10917 D28 0.12297 -0.00462 -0.01196 0.00000 -0.01198 0.11099 D29 -3.01878 -0.00463 -0.01227 0.00000 -0.01229 -3.03108 Item Value Threshold Converged? Maximum Force 0.342805 0.000450 NO RMS Force 0.047637 0.000300 NO Maximum Displacement 0.661551 0.001800 NO RMS Displacement 0.203493 0.001200 NO Predicted change in Energy=-4.909612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.214101 -0.185756 -0.119709 2 6 0 -5.955986 0.252439 0.059755 3 1 0 -8.075924 0.428882 -0.240999 4 1 0 -7.436155 -1.247175 -0.201733 5 1 0 -5.242565 -0.547459 0.142265 6 6 0 -5.997929 2.037782 0.871608 7 6 0 -5.026901 2.139799 2.043148 8 6 0 -4.506765 0.952303 2.677650 9 6 0 -5.013980 0.020443 3.473898 10 1 0 -4.373949 -0.724638 3.896712 11 1 0 -6.065072 -0.010487 3.712394 12 1 0 -3.457831 0.710309 2.497891 13 1 0 -4.211860 2.769837 1.697825 14 1 0 -5.540345 2.749987 2.800594 15 1 0 -5.747267 2.746389 0.099689 16 1 0 -7.007466 2.208538 1.176581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344275 0.000000 3 H 1.065472 2.148424 0.000000 4 H 1.087495 2.123233 1.794439 0.000000 5 H 2.021488 1.074995 3.021267 2.328041 0.000000 6 C 2.721379 1.961712 2.853860 3.743193 2.790338 7 C 3.856164 2.891223 4.176255 4.723937 3.298670 8 C 4.055868 3.073015 4.640192 4.659386 3.036258 9 C 4.218657 3.549306 4.831438 4.580835 3.387409 10 H 4.948585 4.263773 5.670616 5.142704 3.857688 11 H 4.004498 3.663715 4.457117 4.327777 3.702793 12 H 4.665226 3.520643 5.376570 5.191029 3.211889 13 H 4.588290 3.473116 4.916310 5.490062 3.806122 14 H 4.466342 3.731313 4.589987 5.346528 4.246002 15 H 3.285911 2.502987 3.302961 4.346464 3.332563 16 H 2.730514 2.485807 2.513625 3.745060 3.432230 6 7 8 9 10 6 C 0.000000 7 C 1.525060 0.000000 8 C 2.581399 1.443357 0.000000 9 C 3.436528 2.557124 1.326515 0.000000 10 H 4.406759 3.473765 2.077471 1.069371 0.000000 11 H 3.502853 2.913403 2.103802 1.078255 1.844961 12 H 3.295311 2.170763 1.091392 1.962168 2.203417 13 H 2.099662 1.086503 2.085774 3.370015 4.131916 14 H 2.106563 1.099854 2.077274 2.860212 3.825568 15 H 1.077411 2.159609 3.376903 4.399294 5.324605 16 H 1.068332 2.162938 3.175663 3.746921 4.789368 11 12 13 14 15 11 H 0.000000 12 H 2.965177 0.000000 13 H 3.901678 2.334592 0.000000 14 H 2.954139 2.930662 1.726664 0.000000 15 H 4.555547 3.890824 2.216318 2.708823 0.000000 16 H 3.498932 4.073139 2.898649 2.254557 1.742723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396986 -0.696102 -0.213525 2 6 0 1.463626 -0.235946 0.637458 3 1 0 2.867723 -0.132246 -0.985343 4 1 0 2.782261 -1.710014 -0.134840 5 1 0 1.141603 -0.977809 1.345663 6 6 0 0.506549 1.261383 -0.193399 7 6 0 -1.003056 1.114321 -0.034426 8 6 0 -1.590131 -0.160518 0.302337 9 6 0 -1.775656 -1.303439 -0.344930 10 1 0 -2.340587 -2.088293 0.111591 11 1 0 -1.370173 -1.469105 -1.330208 12 1 0 -1.991816 -0.273037 1.310863 13 1 0 -1.299070 1.868169 0.689851 14 1 0 -1.435816 1.463852 -0.983229 15 1 0 0.857797 2.165511 0.275634 16 1 0 0.798174 1.274777 -1.221070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9778619 2.1998053 1.7085256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8170141892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.015131 0.006736 -0.010744 Ang= 2.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722728. 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) = -231.593607303 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0032 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 0.024675360 -0.006509640 -0.008897234 2 6 -0.071525377 0.051468197 0.046667863 3 1 -0.002533744 0.008767806 0.008191156 4 1 0.005474673 0.006007324 -0.008085987 5 1 0.020406063 0.019237138 0.005159944 6 6 0.019419836 -0.073491971 -0.049717400 7 6 -0.016745530 0.050014942 0.000489594 8 6 0.045428856 -0.064421239 0.020058503 9 6 -0.021208322 0.022575489 -0.009013594 10 1 -0.002236304 -0.004874488 -0.001639574 11 1 0.002920562 -0.000856002 0.005425195 12 1 -0.003432346 0.016576742 -0.004773492 13 1 0.003801799 -0.005646511 0.004435466 14 1 0.003778403 -0.003695984 -0.003261723 15 1 0.000998360 -0.002333261 -0.002748867 16 1 -0.009222289 -0.012818543 -0.002289850 ------------------------------------------------------------------- Cartesian Forces: Max 0.073491971 RMS 0.025499124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.090183725 RMS 0.015397478 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01545 0.02473 0.03068 0.03079 Eigenvalues --- 0.03220 0.03220 0.04683 0.05154 0.05539 Eigenvalues --- 0.05896 0.06315 0.07457 0.07638 0.09516 Eigenvalues --- 0.12100 0.12813 0.14229 0.14265 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16181 0.21896 Eigenvalues --- 0.21989 0.22049 0.24361 0.33864 0.33875 Eigenvalues --- 0.34101 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37593 0.50720 0.60865 Eigenvalues --- 0.63424 0.85639 RFO step: Lambda=-1.19386398D-01 EMin= 2.30019255D-03 Quartic linear search produced a step of 0.64662. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.16164593 RMS(Int)= 0.04340859 Iteration 2 RMS(Cart)= 0.05149049 RMS(Int)= 0.01644396 Iteration 3 RMS(Cart)= 0.02666022 RMS(Int)= 0.00412073 Iteration 4 RMS(Cart)= 0.00016460 RMS(Int)= 0.00411983 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00411983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54031 -0.02737 0.01496 -0.03919 -0.02424 2.51608 R2 2.01345 0.00617 -0.02672 0.01633 -0.01039 2.00306 R3 2.05507 -0.00637 -0.00877 -0.01188 -0.02065 2.03441 R4 2.03145 -0.00038 -0.01896 0.00292 -0.01603 2.01541 R5 3.70710 -0.09018 -0.07253 -0.44873 -0.52126 3.18583 R6 2.88195 0.01749 0.12550 0.00491 0.13042 3.01236 R7 2.03601 0.00067 0.00604 0.00023 0.00626 2.04228 R8 2.01885 0.00601 -0.00136 0.01124 0.00988 2.02873 R9 2.72755 0.03766 0.24776 -0.03398 0.21378 2.94133 R10 2.05319 -0.00183 0.01344 -0.00621 0.00723 2.06042 R11 2.07842 -0.00606 0.02432 -0.01663 0.00769 2.08611 R12 2.50675 -0.00712 0.00979 -0.01192 -0.00213 2.50462 R13 2.06243 -0.00619 0.01743 -0.01563 0.00180 2.06423 R14 2.02082 0.00141 -0.00051 0.00301 0.00249 2.02331 R15 2.03761 -0.00162 0.00672 -0.00451 0.00221 2.03982 A1 2.19466 -0.00644 0.02274 -0.01473 0.00765 2.20231 A2 2.11686 -0.00005 -0.01081 -0.00553 -0.01671 2.10015 A3 1.97066 0.00643 -0.01251 0.01930 0.00642 1.97708 A4 1.97013 0.01232 -0.07283 0.06691 -0.00294 1.96719 A5 1.90912 0.02347 0.18452 0.08652 0.26996 2.17908 A6 2.29111 -0.03137 -0.09270 -0.11160 -0.21092 2.08019 A7 1.94462 0.00578 -0.00154 0.01192 0.01086 1.95548 A8 1.87243 -0.00302 -0.01318 -0.01448 -0.02790 1.84454 A9 1.85856 -0.01100 -0.01915 -0.04296 -0.06219 1.79637 A10 1.93719 -0.00010 0.01468 0.00809 0.02221 1.95940 A11 1.95162 0.00507 0.02091 0.02322 0.04366 1.99529 A12 1.89574 0.00253 -0.00356 0.01094 0.00446 1.90019 A13 2.10844 -0.01516 -0.04132 -0.04207 -0.08271 2.02573 A14 1.84655 0.01029 0.00136 0.03084 0.03323 1.87977 A15 1.84306 0.00555 -0.00030 0.01495 0.01495 1.85801 A16 1.92460 -0.00093 0.03466 -0.00278 0.03206 1.95666 A17 1.89856 0.00340 0.02328 0.00601 0.02841 1.92697 A18 1.82076 -0.00132 -0.01743 -0.00141 -0.02002 1.80074 A19 2.35187 -0.03099 -0.07986 -0.08881 -0.16867 2.18320 A20 2.04470 -0.00091 0.07400 -0.00810 0.06590 2.11060 A21 1.88661 0.03190 0.00586 0.09691 0.10277 1.98938 A22 2.09202 0.00116 -0.00103 0.00409 0.00307 2.09508 A23 2.12428 0.00372 0.01288 0.01325 0.02613 2.15041 A24 2.06689 -0.00488 -0.01186 -0.01734 -0.02920 2.03769 D1 -3.12423 -0.00759 0.00858 -0.01421 0.00748 -3.11675 D2 0.45096 -0.00597 0.00189 -0.05418 -0.06542 0.38553 D3 -0.03441 -0.00883 -0.01372 -0.03821 -0.03880 -0.07322 D4 -2.74241 -0.00722 -0.02042 -0.07818 -0.11170 -2.85411 D5 2.32153 0.00901 0.02720 0.06547 0.08460 2.40613 D6 -1.83806 0.01043 0.03579 0.07325 0.10017 -1.73789 D7 0.18919 0.00648 0.01484 0.05774 0.06523 0.25443 D8 -0.27905 -0.00856 -0.02018 -0.06222 -0.07428 -0.35333 D9 1.84455 -0.00714 -0.01159 -0.05444 -0.05871 1.78583 D10 -2.41138 -0.01109 -0.03254 -0.06995 -0.09365 -2.50503 D11 -0.30971 0.00187 -0.00748 -0.00003 -0.00722 -0.31693 D12 1.88958 -0.00161 0.01051 -0.00781 0.00272 1.89230 D13 -2.46960 0.00331 -0.00852 0.00907 0.00042 -2.46918 D14 -2.39528 0.00192 0.00032 0.00493 0.00586 -2.38942 D15 -0.19599 -0.00156 0.01830 -0.00284 0.01580 -0.18019 D16 1.72802 0.00336 -0.00073 0.01403 0.01350 1.74152 D17 1.76796 -0.00478 -0.01868 -0.03092 -0.04981 1.71814 D18 -2.31594 -0.00826 -0.00070 -0.03869 -0.03987 -2.35581 D19 -0.39193 -0.00334 -0.01973 -0.02182 -0.04217 -0.43411 D20 -1.25423 -0.00014 0.00196 -0.00132 0.00059 -1.25364 D21 1.88593 0.00064 0.00134 0.00227 0.00354 1.88946 D22 2.86602 -0.00122 0.00000 -0.00741 -0.00660 2.85942 D23 -0.27701 -0.00044 -0.00063 -0.00383 -0.00365 -0.28066 D24 0.87921 -0.00104 -0.00868 -0.00758 -0.01701 0.86220 D25 -2.26382 -0.00026 -0.00931 -0.00400 -0.01406 -2.27788 D26 -3.03195 -0.00361 -0.00831 -0.02749 -0.03580 -3.06774 D27 0.10917 -0.00334 -0.00852 -0.02571 -0.03422 0.07496 D28 0.11099 -0.00433 -0.00774 -0.03080 -0.03856 0.07243 D29 -3.03108 -0.00406 -0.00795 -0.02902 -0.03698 -3.06805 Item Value Threshold Converged? Maximum Force 0.090184 0.000450 NO RMS Force 0.015397 0.000300 NO Maximum Displacement 0.740043 0.001800 NO RMS Displacement 0.196040 0.001200 NO Predicted change in Energy=-4.630682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.182730 -0.215132 -0.076701 2 6 0 -6.078831 0.469860 0.214764 3 1 0 -8.145961 0.193238 -0.246893 4 1 0 -7.134286 -1.276795 -0.248508 5 1 0 -5.221498 -0.155845 0.319253 6 6 0 -6.053572 2.017369 0.883148 7 6 0 -4.945436 2.159884 2.020159 8 6 0 -4.408705 0.828917 2.622728 9 6 0 -5.090028 0.028857 3.430411 10 1 0 -4.618188 -0.834480 3.852778 11 1 0 -6.122448 0.197398 3.696610 12 1 0 -3.398957 0.477900 2.398201 13 1 0 -4.143609 2.784337 1.625254 14 1 0 -5.388342 2.789609 2.811315 15 1 0 -5.879946 2.690287 0.055497 16 1 0 -7.061559 2.145789 1.229552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331450 0.000000 3 H 1.059974 2.136042 0.000000 4 H 1.076566 2.092704 1.784514 0.000000 5 H 2.001681 1.066510 2.999144 2.288589 0.000000 6 C 2.679621 1.685871 2.997088 3.646932 2.394407 7 C 3.878532 2.720334 4.387549 4.663548 2.886502 8 C 4.009011 2.952378 4.754566 4.484062 2.633702 9 C 4.091303 3.393022 4.784173 4.406604 3.119407 10 H 4.732999 4.131577 5.505333 4.831868 3.648332 11 H 3.941098 3.492762 4.432362 4.331399 3.513265 12 H 4.574098 3.456759 5.441654 4.902725 2.836426 13 H 4.596708 3.330371 5.122260 5.380328 3.392956 14 H 4.537503 3.549661 4.868084 5.380194 3.861853 15 H 3.186876 2.234998 3.385486 4.171754 2.933187 16 H 2.700912 2.191869 2.677363 3.728811 3.084151 6 7 8 9 10 6 C 0.000000 7 C 1.594074 0.000000 8 C 2.672854 1.556485 0.000000 9 C 3.372113 2.559491 1.325386 0.000000 10 H 4.360284 3.525876 2.079374 1.070691 0.000000 11 H 3.351508 2.836759 2.118715 1.079426 1.830836 12 H 3.422328 2.315941 1.092344 2.031457 2.307522 13 H 2.187903 1.090329 2.211085 3.427385 4.275854 14 H 2.180990 1.103924 2.199902 2.845000 3.848611 15 H 1.080726 2.239315 3.495701 4.370037 5.332482 16 H 1.073558 2.259034 3.273030 3.634847 4.661908 11 12 13 14 15 11 H 0.000000 12 H 3.030173 0.000000 13 H 3.859867 2.543935 0.000000 14 H 2.835880 3.077713 1.719340 0.000000 15 H 4.419390 4.066721 2.342616 2.801085 0.000000 16 H 3.280934 4.190734 3.013098 2.390844 1.752454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352105 -0.771293 -0.093142 2 6 0 1.358862 -0.084861 0.468141 3 1 0 2.987426 -0.430451 -0.870149 4 1 0 2.633389 -1.735546 0.294271 5 1 0 0.873520 -0.626356 1.248315 6 6 0 0.561682 1.216323 -0.248507 7 6 0 -1.014196 1.153592 -0.016678 8 6 0 -1.589193 -0.230613 0.402847 9 6 0 -1.695733 -1.284501 -0.393781 10 1 0 -2.166517 -2.178589 -0.039736 11 1 0 -1.325633 -1.299028 -1.407672 12 1 0 -1.949017 -0.404327 1.419492 13 1 0 -1.276483 1.938973 0.692687 14 1 0 -1.482333 1.496243 -0.955872 15 1 0 1.003991 2.103216 0.182482 16 1 0 0.860499 1.143984 -1.277099 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0405957 2.3076787 1.7689684 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 214.7470195460 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.013973 0.007568 0.002112 Ang= 1.84 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=4722982. 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) = -231.653593841 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0038 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 0.016902415 0.007757455 -0.009668812 2 6 -0.023983603 0.019278146 0.038762648 3 1 -0.010078811 0.010056297 0.007585054 4 1 0.003633607 0.001455589 -0.004361420 5 1 0.014903661 0.010464726 -0.000218441 6 6 0.011489758 -0.064402214 -0.034328177 7 6 -0.010685100 0.003995589 -0.000557487 8 6 -0.003297631 -0.000872773 0.003784384 9 6 -0.002105318 0.012959654 -0.005510980 10 1 -0.001797518 -0.004055406 -0.000853384 11 1 0.004678557 0.001531102 0.000849426 12 1 -0.007573387 0.016163822 -0.003568541 13 1 0.001659036 -0.011484657 0.000081351 14 1 0.004113777 -0.013402695 -0.004491625 15 1 0.003101478 0.005802071 0.004514569 16 1 -0.000960923 0.004753294 0.007981435 ------------------------------------------------------------------- Cartesian Forces: Max 0.064402214 RMS 0.014585424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.057736407 RMS 0.010224102 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.00D-02 DEPred=-4.63D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 8.4853D-01 2.2966D+00 Trust test= 1.30D+00 RLast= 7.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01481 0.02469 0.03075 0.03101 Eigenvalues --- 0.03219 0.03221 0.04680 0.05129 0.05530 Eigenvalues --- 0.06049 0.06180 0.07449 0.07712 0.10553 Eigenvalues --- 0.11626 0.12927 0.13929 0.14865 0.15963 Eigenvalues --- 0.15998 0.16000 0.16060 0.16325 0.19702 Eigenvalues --- 0.21981 0.22112 0.22637 0.33873 0.33874 Eigenvalues --- 0.34101 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37666 0.46988 0.60923 Eigenvalues --- 0.63442 0.75941 RFO step: Lambda=-3.43939116D-02 EMin= 2.30037400D-03 Quartic linear search produced a step of 0.31304. Iteration 1 RMS(Cart)= 0.08099936 RMS(Int)= 0.03281351 Iteration 2 RMS(Cart)= 0.04155866 RMS(Int)= 0.00857046 Iteration 3 RMS(Cart)= 0.01315843 RMS(Int)= 0.00253428 Iteration 4 RMS(Cart)= 0.00003608 RMS(Int)= 0.00253417 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00253417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51608 -0.01717 -0.00759 -0.01348 -0.02107 2.49501 R2 2.00306 0.01182 -0.00325 0.03012 0.02687 2.02993 R3 2.03441 -0.00058 -0.00647 0.00518 -0.00128 2.03313 R4 2.01541 0.00582 -0.00502 0.01782 0.01280 2.02821 R5 3.18583 -0.05774 -0.16318 -0.30408 -0.46726 2.71857 R6 3.01236 -0.01732 0.04083 -0.05377 -0.01295 2.99942 R7 2.04228 0.00065 0.00196 0.00161 0.00357 2.04585 R8 2.02873 0.00405 0.00309 0.00592 0.00901 2.03774 R9 2.94133 -0.02753 0.06692 -0.05309 0.01383 2.95516 R10 2.06042 -0.00539 0.00226 -0.01323 -0.01097 2.04946 R11 2.08611 -0.01251 0.00241 -0.02921 -0.02681 2.05931 R12 2.50462 -0.01006 -0.00067 -0.01319 -0.01386 2.49076 R13 2.06423 -0.01146 0.00056 -0.02633 -0.02577 2.03846 R14 2.02331 0.00214 0.00078 0.00476 0.00554 2.02885 R15 2.03982 -0.00403 0.00069 -0.00984 -0.00914 2.03067 A1 2.20231 -0.00701 0.00239 -0.03092 -0.02869 2.17362 A2 2.10015 0.00059 -0.00523 0.00667 0.00128 2.10143 A3 1.97708 0.00655 0.00201 0.02729 0.02914 2.00622 A4 1.96719 0.01869 -0.00092 0.08892 0.08371 2.05091 A5 2.17908 -0.00758 0.08451 -0.06488 0.01405 2.19313 A6 2.08019 -0.00908 -0.06603 0.01750 -0.05543 2.02476 A7 1.95548 0.00415 0.00340 0.01736 0.02148 1.97696 A8 1.84454 0.00232 -0.00873 0.03645 0.02790 1.87244 A9 1.79637 0.00452 -0.01947 0.07389 0.05490 1.85127 A10 1.95940 -0.00508 0.00695 -0.04764 -0.04188 1.91752 A11 1.99529 -0.00717 0.01367 -0.06972 -0.05742 1.93787 A12 1.90019 0.00279 0.00140 0.00725 0.00468 1.90487 A13 2.02573 0.00320 -0.02589 0.03418 0.00847 2.03420 A14 1.87977 0.00111 0.01040 -0.00770 0.00279 1.88256 A15 1.85801 0.00250 0.00468 0.01175 0.01641 1.87442 A16 1.95666 -0.00500 0.01004 -0.03116 -0.02104 1.93562 A17 1.92697 -0.00568 0.00889 -0.04514 -0.03639 1.89058 A18 1.80074 0.00447 -0.00627 0.04152 0.03464 1.83538 A19 2.18320 -0.00440 -0.05280 0.02842 -0.02438 2.15882 A20 2.11060 -0.01215 0.02063 -0.06458 -0.04395 2.06665 A21 1.98938 0.01654 0.03217 0.03615 0.06831 2.05770 A22 2.09508 0.00327 0.00096 0.01775 0.01871 2.11379 A23 2.15041 -0.00237 0.00818 -0.02156 -0.01339 2.13702 A24 2.03769 -0.00089 -0.00914 0.00380 -0.00535 2.03234 D1 -3.11675 -0.00428 0.00234 -0.02221 -0.01290 -3.12965 D2 0.38553 -0.00924 -0.02048 -0.15677 -0.18423 0.20131 D3 -0.07322 -0.00220 -0.01215 0.02026 0.01509 -0.05813 D4 -2.85411 -0.00716 -0.03497 -0.11430 -0.15624 -3.01035 D5 2.40613 0.00435 0.02648 0.06224 0.08451 2.49064 D6 -1.73789 0.00208 0.03136 0.03795 0.06442 -1.67347 D7 0.25443 0.00789 0.02042 0.09006 0.10630 0.36072 D8 -0.35333 -0.00612 -0.02325 -0.09215 -0.11077 -0.46410 D9 1.78583 -0.00839 -0.01838 -0.11644 -0.13086 1.65497 D10 -2.50503 -0.00258 -0.02932 -0.06433 -0.08898 -2.59401 D11 -0.31693 -0.00156 -0.00226 -0.02946 -0.03151 -0.34844 D12 1.89230 -0.00493 0.00085 -0.05199 -0.05110 1.84119 D13 -2.46918 0.00174 0.00013 -0.00293 -0.00258 -2.47176 D14 -2.38942 -0.00389 0.00183 -0.05540 -0.05257 -2.44199 D15 -0.18019 -0.00727 0.00495 -0.07793 -0.07216 -0.25235 D16 1.74152 -0.00060 0.00423 -0.02886 -0.02364 1.71788 D17 1.71814 0.00235 -0.01559 0.03085 0.01422 1.73236 D18 -2.35581 -0.00103 -0.01248 0.00832 -0.00537 -2.36118 D19 -0.43411 0.00564 -0.01320 0.05739 0.04315 -0.39095 D20 -1.25364 -0.00125 0.00019 -0.01303 -0.01277 -1.26641 D21 1.88946 -0.00075 0.00111 -0.00879 -0.00773 1.88173 D22 2.85942 -0.00108 -0.00206 -0.00348 -0.00531 2.85412 D23 -0.28066 -0.00057 -0.00114 0.00075 -0.00027 -0.28093 D24 0.86220 -0.00012 -0.00532 -0.00837 -0.01382 0.84838 D25 -2.27788 0.00038 -0.00440 -0.00413 -0.00879 -2.28666 D26 -3.06774 -0.00273 -0.01121 -0.03172 -0.04284 -3.11058 D27 0.07496 -0.00220 -0.01071 -0.02384 -0.03446 0.04050 D28 0.07243 -0.00323 -0.01207 -0.03577 -0.04793 0.02450 D29 -3.06805 -0.00270 -0.01158 -0.02789 -0.03956 -3.10761 Item Value Threshold Converged? Maximum Force 0.057736 0.000450 NO RMS Force 0.010224 0.000300 NO Maximum Displacement 0.345320 0.001800 NO RMS Displacement 0.108213 0.001200 NO Predicted change in Energy=-2.774948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.155732 -0.131753 -0.070834 2 6 0 -6.084200 0.552170 0.285901 3 1 0 -8.143738 0.282180 -0.150804 4 1 0 -7.069877 -1.162019 -0.368678 5 1 0 -5.148791 0.026890 0.317957 6 6 0 -6.083122 1.877313 0.845888 7 6 0 -4.976065 2.084589 1.964252 8 6 0 -4.406208 0.790462 2.632072 9 6 0 -5.083426 0.049570 3.486309 10 1 0 -4.641202 -0.816138 3.941993 11 1 0 -6.099937 0.267096 3.758566 12 1 0 -3.400589 0.486651 2.387048 13 1 0 -4.178770 2.682434 1.536352 14 1 0 -5.413097 2.708319 2.743671 15 1 0 -5.917315 2.570662 0.031128 16 1 0 -7.072028 2.032766 1.246749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320300 0.000000 3 H 1.074193 2.122569 0.000000 4 H 1.075886 2.082901 1.812832 0.000000 5 H 2.050400 1.073283 3.042140 2.361259 0.000000 6 C 2.455040 1.438607 2.789979 3.418538 2.139101 7 C 3.715468 2.528465 4.213821 4.512990 2.640880 8 C 3.964350 2.894298 4.687417 4.462266 2.547470 9 C 4.120752 3.390688 4.759013 4.502761 3.169107 10 H 4.784770 4.161913 5.497731 4.959837 3.755261 11 H 3.992254 3.484382 4.411408 4.474070 3.577733 12 H 4.530420 3.408940 5.383303 4.876045 2.747495 13 H 4.400569 3.119666 4.932412 5.173728 3.078529 14 H 4.361677 3.337662 4.660529 5.235566 3.625466 15 H 2.974411 2.041340 3.198000 3.926977 2.672765 16 H 2.535384 2.022670 2.483196 3.579981 2.930022 6 7 8 9 10 6 C 0.000000 7 C 1.587223 0.000000 8 C 2.680250 1.563804 0.000000 9 C 3.363311 2.543518 1.318053 0.000000 10 H 4.349676 3.526727 2.086211 1.073620 0.000000 11 H 3.328179 2.790328 2.100386 1.074587 1.826184 12 H 3.391916 2.283481 1.078706 2.057026 2.377864 13 H 2.179798 1.084526 2.198156 3.398927 4.270943 14 H 2.177403 1.089738 2.168975 2.780133 3.801788 15 H 1.082616 2.204357 3.495349 4.357700 5.328578 16 H 1.078327 2.215978 3.251006 3.592107 4.614055 11 12 13 14 15 11 H 0.000000 12 H 3.035745 0.000000 13 H 3.803023 2.480062 0.000000 14 H 2.731544 3.018804 1.726804 0.000000 15 H 4.385609 4.028320 2.302332 2.762440 0.000000 16 H 3.220525 4.143696 2.979410 2.334352 1.760803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267199 -0.841111 -0.056015 2 6 0 1.288925 -0.089051 0.413642 3 1 0 2.865825 -0.596061 -0.913621 4 1 0 2.558737 -1.739500 0.459188 5 1 0 0.770490 -0.438052 1.286202 6 6 0 0.706239 1.043234 -0.255685 7 6 0 -0.861065 1.163447 -0.035719 8 6 0 -1.605001 -0.135332 0.417291 9 6 0 -1.828414 -1.164257 -0.375593 10 1 0 -2.368781 -2.024743 -0.028853 11 1 0 -1.478415 -1.196173 -1.391082 12 1 0 -1.962204 -0.194264 1.433431 13 1 0 -1.037767 1.974154 0.662656 14 1 0 -1.297443 1.497681 -0.976671 15 1 0 1.199855 1.929454 0.122487 16 1 0 0.942409 0.925931 -1.301272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5590084 2.3353589 1.8425722 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 219.8358232266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999296 0.016716 0.000502 0.033570 Ang= 4.30 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=4723213. 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) = -231.670935810 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0016 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 0.005942021 -0.004220667 -0.011079134 2 6 -0.004326566 -0.057100945 -0.002671450 3 1 -0.000171235 0.002784755 0.006939557 4 1 0.000035001 0.001943996 -0.002642418 5 1 0.001749317 -0.000468276 -0.006099709 6 6 0.004698827 0.026420397 0.011913547 7 6 -0.002718313 -0.001896596 0.005012458 8 6 -0.009495172 0.012433362 -0.006322687 9 6 0.000630659 0.002797867 -0.001436539 10 1 -0.001058555 -0.000842912 -0.000485291 11 1 0.000726489 0.000928054 0.000783840 12 1 -0.001645904 0.005732315 -0.002278162 13 1 0.003385515 -0.006235707 0.000792660 14 1 0.001545925 -0.004145100 -0.001309374 15 1 0.001089408 0.010475387 0.004630242 16 1 -0.000387416 0.011394070 0.004252461 ------------------------------------------------------------------- Cartesian Forces: Max 0.057100945 RMS 0.010368333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058612424 RMS 0.008550474 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.73D-02 DEPred=-2.77D-02 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8844D+00 Trust test= 6.25D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01386 0.02459 0.02950 0.03090 Eigenvalues --- 0.03212 0.03220 0.04616 0.05002 0.05532 Eigenvalues --- 0.06173 0.06264 0.07316 0.09404 0.11607 Eigenvalues --- 0.12971 0.13938 0.14950 0.15497 0.15989 Eigenvalues --- 0.15997 0.16004 0.16058 0.17824 0.21761 Eigenvalues --- 0.21928 0.22564 0.26863 0.33822 0.33883 Eigenvalues --- 0.33918 0.36865 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37245 0.37368 0.44820 0.60343 Eigenvalues --- 0.63207 0.74254 RFO step: Lambda=-2.14270887D-02 EMin= 2.29617330D-03 Quartic linear search produced a step of -0.21189. Iteration 1 RMS(Cart)= 0.09910367 RMS(Int)= 0.00987799 Iteration 2 RMS(Cart)= 0.01088649 RMS(Int)= 0.00163972 Iteration 3 RMS(Cart)= 0.00020086 RMS(Int)= 0.00162913 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00162913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49501 -0.00314 0.00446 -0.01652 -0.01205 2.48295 R2 2.02993 0.00071 -0.00569 0.01720 0.01151 2.04144 R3 2.03313 -0.00113 0.00027 -0.00281 -0.00253 2.03060 R4 2.02821 0.00157 -0.00271 0.01063 0.00792 2.03613 R5 2.71857 0.05861 0.09901 0.09090 0.18990 2.90848 R6 2.99942 -0.00857 0.00274 -0.03582 -0.03308 2.96634 R7 2.04585 0.00339 -0.00076 0.00655 0.00580 2.05165 R8 2.03774 0.00358 -0.00191 0.01140 0.00949 2.04723 R9 2.95516 -0.02553 -0.00293 -0.05065 -0.05358 2.90158 R10 2.04946 -0.00126 0.00232 -0.00876 -0.00644 2.04302 R11 2.05931 -0.00393 0.00568 -0.02188 -0.01620 2.04310 R12 2.49076 -0.00251 0.00294 -0.00974 -0.00681 2.48396 R13 2.03846 -0.00263 0.00546 -0.01802 -0.01256 2.02590 R14 2.02885 0.00004 -0.00117 0.00237 0.00119 2.03004 R15 2.03067 -0.00030 0.00194 -0.00521 -0.00327 2.02740 A1 2.17362 -0.00605 0.00608 -0.04449 -0.03857 2.13505 A2 2.10143 0.00337 -0.00027 0.01722 0.01680 2.11822 A3 2.00622 0.00279 -0.00617 0.02960 0.02327 2.02949 A4 2.05091 -0.00214 -0.01774 0.05947 0.03425 2.08516 A5 2.19313 0.00011 -0.00298 -0.01637 -0.02680 2.16633 A6 2.02476 0.00295 0.01174 0.00101 0.00533 2.03009 A7 1.97696 0.00486 -0.00455 0.03060 0.02631 2.00326 A8 1.87244 0.00368 -0.00591 0.03899 0.03341 1.90586 A9 1.85127 0.00684 -0.01163 0.06189 0.05050 1.90177 A10 1.91752 -0.00656 0.00887 -0.05619 -0.04814 1.86938 A11 1.93787 -0.00740 0.01217 -0.05749 -0.04645 1.89142 A12 1.90487 -0.00080 -0.00099 -0.01233 -0.01578 1.88909 A13 2.03420 -0.00285 -0.00180 -0.00809 -0.00986 2.02434 A14 1.88256 0.00332 -0.00059 0.02262 0.02162 1.90419 A15 1.87442 0.00222 -0.00348 0.02160 0.01786 1.89228 A16 1.93562 -0.00266 0.00446 -0.03777 -0.03324 1.90238 A17 1.89058 -0.00083 0.00771 -0.02584 -0.01805 1.87254 A18 1.83538 0.00135 -0.00734 0.03388 0.02592 1.86130 A19 2.15882 -0.00028 0.00517 -0.00802 -0.00286 2.15596 A20 2.06665 -0.00572 0.00931 -0.05843 -0.04913 2.01753 A21 2.05770 0.00600 -0.01448 0.06641 0.05193 2.10963 A22 2.11379 0.00126 -0.00396 0.01301 0.00905 2.12284 A23 2.13702 -0.00090 0.00284 -0.00849 -0.00566 2.13137 A24 2.03234 -0.00036 0.00113 -0.00455 -0.00341 2.02893 D1 -3.12965 -0.00183 0.00273 -0.00217 0.00081 -3.12884 D2 0.20131 -0.00812 0.03904 -0.29051 -0.25172 -0.05042 D3 -0.05813 0.00038 -0.00320 0.04153 0.03859 -0.01954 D4 -3.01035 -0.00591 0.03311 -0.24681 -0.21395 3.05888 D5 2.49064 0.00202 -0.01791 0.10295 0.08490 2.57554 D6 -1.67347 -0.00062 -0.01365 0.07861 0.06461 -1.60886 D7 0.36072 0.00358 -0.02252 0.11347 0.09054 0.45126 D8 -0.46410 -0.00370 0.02347 -0.18724 -0.16331 -0.62741 D9 1.65497 -0.00633 0.02773 -0.21158 -0.18360 1.47137 D10 -2.59401 -0.00214 0.01885 -0.17672 -0.15767 -2.75169 D11 -0.34844 -0.00169 0.00668 -0.03588 -0.02914 -0.37758 D12 1.84119 -0.00462 0.01083 -0.07377 -0.06314 1.77806 D13 -2.47176 -0.00041 0.00055 -0.01350 -0.01272 -2.48448 D14 -2.44199 -0.00500 0.01114 -0.06637 -0.05443 -2.49641 D15 -0.25235 -0.00792 0.01529 -0.10425 -0.08843 -0.34077 D16 1.71788 -0.00371 0.00501 -0.04399 -0.03801 1.67987 D17 1.73236 0.00517 -0.00301 0.02374 0.01995 1.75232 D18 -2.36118 0.00225 0.00114 -0.01415 -0.01405 -2.37523 D19 -0.39095 0.00646 -0.00914 0.04612 0.03637 -0.35458 D20 -1.26641 -0.00070 0.00271 -0.01563 -0.01278 -1.27919 D21 1.88173 -0.00043 0.00164 -0.00811 -0.00645 1.87528 D22 2.85412 -0.00070 0.00112 -0.00779 -0.00670 2.84741 D23 -0.28093 -0.00043 0.00006 -0.00027 -0.00037 -0.28130 D24 0.84838 -0.00040 0.00293 -0.01310 -0.01010 0.83828 D25 -2.28666 -0.00013 0.00186 -0.00558 -0.00376 -2.29043 D26 -3.11058 -0.00088 0.00908 -0.04625 -0.03708 3.13552 D27 0.04050 -0.00101 0.00730 -0.04274 -0.03535 0.00515 D28 0.02450 -0.00119 0.01016 -0.05417 -0.04410 -0.01961 D29 -3.10761 -0.00132 0.00838 -0.05066 -0.04237 3.13321 Item Value Threshold Converged? Maximum Force 0.058612 0.000450 NO RMS Force 0.008550 0.000300 NO Maximum Displacement 0.500324 0.001800 NO RMS Displacement 0.102550 0.001200 NO Predicted change in Energy=-1.432057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.167972 -0.181985 -0.142528 2 6 0 -6.084648 0.434644 0.272887 3 1 0 -8.153378 0.248428 -0.038948 4 1 0 -7.114841 -1.136360 -0.633438 5 1 0 -5.123336 -0.032251 0.135647 6 6 0 -6.076332 1.845726 0.887384 7 6 0 -4.973779 2.081159 1.979612 8 6 0 -4.416860 0.820271 2.656084 9 6 0 -5.088251 0.112060 3.536685 10 1 0 -4.670579 -0.769086 3.987406 11 1 0 -6.084214 0.372818 3.838481 12 1 0 -3.419507 0.545762 2.374588 13 1 0 -4.155689 2.636596 1.542531 14 1 0 -5.391245 2.705349 2.757446 15 1 0 -5.908833 2.576209 0.101859 16 1 0 -7.044632 2.041854 1.331874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313922 0.000000 3 H 1.080281 2.100371 0.000000 4 H 1.074546 2.085852 1.830195 0.000000 5 H 2.068898 1.077472 3.048019 2.403465 0.000000 6 C 2.522699 1.539100 2.779132 3.504889 2.236092 7 C 3.799971 2.618769 4.188476 4.665256 2.808750 8 C 4.050353 2.934255 4.642387 4.682784 2.752908 9 C 4.236544 3.427717 4.711554 4.801619 3.404279 10 H 4.861894 4.152855 5.420031 5.240373 3.947652 11 H 4.163024 3.566130 4.396744 4.830929 3.846862 12 H 4.573454 3.395949 5.321944 5.053044 2.872279 13 H 4.456195 3.190842 4.917920 5.265607 3.168344 14 H 4.461312 3.436559 4.635262 5.406256 3.800007 15 H 3.041840 2.155566 3.236723 3.972189 2.724373 16 H 2.671055 2.150848 2.514925 3.737436 3.069894 6 7 8 9 10 6 C 0.000000 7 C 1.569718 0.000000 8 C 2.633193 1.535452 0.000000 9 C 3.316730 2.512952 1.314452 0.000000 10 H 4.292263 3.499579 2.088742 1.074251 0.000000 11 H 3.298256 2.758058 2.092449 1.072855 1.823318 12 H 3.310650 2.220183 1.072058 2.079248 2.428000 13 H 2.177971 1.081121 2.146451 3.349568 4.223883 14 H 2.169199 1.081164 2.124434 2.724732 3.755510 15 H 1.085684 2.155309 3.439966 4.306206 5.274632 16 H 1.083348 2.170148 3.186061 3.523170 4.537550 11 12 13 14 15 11 H 0.000000 12 H 3.045251 0.000000 13 H 3.757031 2.367672 0.000000 14 H 2.662619 2.949262 1.734170 0.000000 15 H 4.341432 3.935067 2.269955 2.708637 0.000000 16 H 3.160880 4.057965 2.957040 2.281703 1.757416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373261 -0.756810 -0.080551 2 6 0 1.331805 -0.128926 0.416966 3 1 0 2.783940 -0.516165 -1.050314 4 1 0 2.882031 -1.523287 0.474710 5 1 0 0.967449 -0.398533 1.394464 6 6 0 0.620627 1.047115 -0.275842 7 6 0 -0.924208 1.130391 -0.010206 8 6 0 -1.602058 -0.174360 0.432236 9 6 0 -1.831203 -1.184235 -0.377351 10 1 0 -2.303187 -2.085961 -0.033641 11 1 0 -1.550216 -1.160592 -1.412487 12 1 0 -1.898263 -0.216424 1.461703 13 1 0 -1.115209 1.894827 0.730051 14 1 0 -1.410504 1.452453 -0.920541 15 1 0 1.054828 1.980344 0.069504 16 1 0 0.779791 0.974278 -1.344956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6363678 2.2361282 1.8031304 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 218.2591788503 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.004430 -0.008832 -0.017485 Ang= -2.30 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=4723146. 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) = -231.680207632 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0021 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 -0.004997143 0.000446682 -0.001980016 2 6 0.005292033 0.014214243 0.001346214 3 1 0.003770222 -0.001684252 0.000445046 4 1 -0.000837856 -0.000144591 0.001874961 5 1 -0.001497124 0.001919557 0.000586885 6 6 0.003064909 -0.012923420 0.002332278 7 6 0.003309824 -0.007029102 0.005077830 8 6 -0.007433559 0.009937387 -0.006025037 9 6 0.003075221 -0.003074561 0.001062380 10 1 -0.000336915 0.000464312 0.000283660 11 1 -0.001121280 0.000508284 0.000051577 12 1 0.001443133 -0.003316084 -0.000018010 13 1 0.001793835 -0.000728675 -0.000935085 14 1 -0.001510275 0.003181166 -0.000300801 15 1 -0.002975910 -0.001307342 -0.000952532 16 1 -0.001039115 -0.000463603 -0.002849350 ------------------------------------------------------------------- Cartesian Forces: Max 0.014214243 RMS 0.004133362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014441538 RMS 0.002507130 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.27D-03 DEPred=-1.43D-02 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 2.4000D+00 1.6538D+00 Trust test= 6.47D-01 RLast= 5.51D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01639 0.02408 0.03007 0.03142 Eigenvalues --- 0.03220 0.03237 0.04556 0.04807 0.05522 Eigenvalues --- 0.06181 0.06237 0.07186 0.09514 0.11653 Eigenvalues --- 0.13125 0.13854 0.14945 0.15437 0.15993 Eigenvalues --- 0.16000 0.16027 0.16180 0.17775 0.21859 Eigenvalues --- 0.22067 0.22494 0.32746 0.33856 0.33881 Eigenvalues --- 0.34233 0.37077 0.37221 0.37230 0.37230 Eigenvalues --- 0.37231 0.37276 0.37477 0.44290 0.60372 Eigenvalues --- 0.63216 0.73298 RFO step: Lambda=-1.92388273D-03 EMin= 2.29766894D-03 Quartic linear search produced a step of -0.14710. Iteration 1 RMS(Cart)= 0.09617989 RMS(Int)= 0.00501398 Iteration 2 RMS(Cart)= 0.00772030 RMS(Int)= 0.00025411 Iteration 3 RMS(Cart)= 0.00002525 RMS(Int)= 0.00025327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48295 0.00224 0.00177 0.00201 0.00378 2.48673 R2 2.04144 -0.00407 -0.00169 -0.00912 -0.01081 2.03062 R3 2.03060 -0.00077 0.00037 -0.00228 -0.00190 2.02869 R4 2.03613 -0.00224 -0.00116 -0.00426 -0.00543 2.03070 R5 2.90848 -0.01444 -0.02794 -0.01266 -0.04059 2.86789 R6 2.96634 -0.00112 0.00487 -0.00957 -0.00471 2.96163 R7 2.05165 -0.00065 -0.00085 0.00025 -0.00060 2.05105 R8 2.04723 -0.00032 -0.00140 0.00123 -0.00017 2.04707 R9 2.90158 -0.00734 0.00788 -0.01816 -0.01028 2.89130 R10 2.04302 0.00136 0.00095 0.00213 0.00307 2.04610 R11 2.04310 0.00220 0.00238 0.00240 0.00478 2.04789 R12 2.48396 0.00124 0.00100 0.00068 0.00168 2.48563 R13 2.02590 0.00220 0.00185 0.00325 0.00510 2.03100 R14 2.03004 -0.00039 -0.00018 -0.00089 -0.00107 2.02897 R15 2.02740 0.00118 0.00048 0.00238 0.00286 2.03027 A1 2.13505 -0.00089 0.00567 -0.01255 -0.00735 2.12770 A2 2.11822 0.00115 -0.00247 0.01124 0.00829 2.12652 A3 2.02949 -0.00020 -0.00342 0.00304 -0.00086 2.02863 A4 2.08516 0.00150 -0.00504 0.00594 0.00193 2.08709 A5 2.16633 -0.00068 0.00394 -0.00872 -0.00375 2.16258 A6 2.03009 -0.00076 -0.00078 0.00301 0.00325 2.03333 A7 2.00326 -0.00181 -0.00387 0.00211 -0.00184 2.00142 A8 1.90586 -0.00225 -0.00492 -0.01392 -0.01888 1.88698 A9 1.90177 0.00026 -0.00743 0.01463 0.00706 1.90882 A10 1.86938 0.00335 0.00708 0.00888 0.01609 1.88546 A11 1.89142 0.00200 0.00683 0.00849 0.01544 1.90686 A12 1.88909 -0.00152 0.00232 -0.02206 -0.01939 1.86970 A13 2.02434 -0.00468 0.00145 -0.02067 -0.01924 2.00510 A14 1.90419 0.00114 -0.00318 0.00598 0.00280 1.90699 A15 1.89228 0.00031 -0.00263 0.00288 0.00036 1.89264 A16 1.90238 0.00126 0.00489 -0.00423 0.00057 1.90296 A17 1.87254 0.00270 0.00265 0.01288 0.01552 1.88806 A18 1.86130 -0.00045 -0.00381 0.00530 0.00156 1.86285 A19 2.15596 0.00177 0.00042 0.00898 0.00940 2.16536 A20 2.01753 0.00168 0.00723 0.00145 0.00867 2.02620 A21 2.10963 -0.00345 -0.00764 -0.01040 -0.01804 2.09158 A22 2.12284 0.00074 -0.00133 0.00540 0.00407 2.12691 A23 2.13137 -0.00072 0.00083 -0.00502 -0.00419 2.12717 A24 2.02893 -0.00002 0.00050 -0.00033 0.00017 2.02910 D1 -3.12884 -0.00116 -0.00012 -0.04359 -0.04387 3.11048 D2 -0.05042 -0.00018 0.03703 -0.03903 -0.00184 -0.05225 D3 -0.01954 0.00107 -0.00568 0.02309 0.01724 -0.00229 D4 3.05888 0.00204 0.03147 0.02764 0.05928 3.11816 D5 2.57554 -0.00113 -0.01249 -0.15424 -0.16664 2.40889 D6 -1.60886 0.00031 -0.00950 -0.15163 -0.16101 -1.76988 D7 0.45126 -0.00267 -0.01332 -0.17776 -0.19093 0.26033 D8 -0.62741 -0.00010 0.02402 -0.14970 -0.12583 -0.75324 D9 1.47137 0.00133 0.02701 -0.14710 -0.12020 1.35117 D10 -2.75169 -0.00164 0.02319 -0.17322 -0.15012 -2.90181 D11 -0.37758 -0.00130 0.00429 -0.04433 -0.04009 -0.41767 D12 1.77806 -0.00213 0.00929 -0.06038 -0.05108 1.72697 D13 -2.48448 -0.00188 0.00187 -0.04931 -0.04753 -2.53201 D14 -2.49641 0.00030 0.00801 -0.03441 -0.02651 -2.52292 D15 -0.34077 -0.00053 0.01301 -0.05045 -0.03750 -0.37828 D16 1.67987 -0.00028 0.00559 -0.03939 -0.03395 1.64593 D17 1.75232 -0.00069 -0.00294 -0.01758 -0.02037 1.73195 D18 -2.37523 -0.00153 0.00207 -0.03362 -0.03136 -2.40659 D19 -0.35458 -0.00127 -0.00535 -0.02256 -0.02781 -0.38239 D20 -1.27919 -0.00053 0.00188 -0.01172 -0.00980 -1.28899 D21 1.87528 -0.00071 0.00095 -0.01401 -0.01302 1.86226 D22 2.84741 0.00036 0.00099 -0.00103 -0.00003 2.84739 D23 -0.28130 0.00019 0.00005 -0.00332 -0.00325 -0.28455 D24 0.83828 -0.00117 0.00149 -0.01187 -0.01044 0.82785 D25 -2.29043 -0.00135 0.00055 -0.01416 -0.01366 -2.30409 D26 3.13552 0.00018 0.00546 0.00122 0.00668 -3.14099 D27 0.00515 -0.00003 0.00520 -0.00515 0.00005 0.00520 D28 -0.01961 0.00041 0.00649 0.00372 0.01021 -0.00940 D29 3.13321 0.00019 0.00623 -0.00265 0.00358 3.13679 Item Value Threshold Converged? Maximum Force 0.014442 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.458407 0.001800 NO RMS Displacement 0.097962 0.001200 NO Predicted change in Energy=-1.441432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.121352 -0.199309 -0.057377 2 6 0 -6.039173 0.495443 0.221661 3 1 0 -8.103494 0.149905 0.203631 4 1 0 -7.070533 -1.159171 -0.535464 5 1 0 -5.073466 0.097382 -0.030773 6 6 0 -6.057768 1.867927 0.869051 7 6 0 -4.969662 2.083883 1.976114 8 6 0 -4.460333 0.801439 2.637063 9 6 0 -5.151975 0.094776 3.504460 10 1 0 -4.759110 -0.800842 3.947551 11 1 0 -6.143158 0.379072 3.806131 12 1 0 -3.469451 0.489170 2.361841 13 1 0 -4.130007 2.619968 1.551929 14 1 0 -5.387570 2.719180 2.748217 15 1 0 -5.898827 2.609491 0.092622 16 1 0 -7.038216 2.052882 1.290912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315923 0.000000 3 H 1.074560 2.093118 0.000000 4 H 1.073539 2.091576 1.823993 0.000000 5 H 2.069437 1.074600 3.039535 2.412864 0.000000 6 C 2.502587 1.517621 2.753067 3.487360 2.216611 7 C 3.738692 2.597133 4.086914 4.608588 2.825696 8 C 3.916954 2.901817 4.429302 4.552150 2.826479 9 C 4.080639 3.424095 4.428316 4.644808 3.536106 10 H 4.688441 4.147430 5.109380 5.056530 4.090561 11 H 4.027168 3.587866 4.107730 4.698475 3.993172 12 H 4.434298 3.344231 5.123214 4.907056 2.907055 13 H 4.414333 3.150895 4.869058 5.223581 3.123861 14 H 4.403968 3.428277 4.522426 5.353180 3.833442 15 H 3.066990 2.122628 3.304912 3.996274 2.647101 16 H 2.626245 2.137055 2.436867 3.695130 3.071006 6 7 8 9 10 6 C 0.000000 7 C 1.567227 0.000000 8 C 2.610568 1.530011 0.000000 9 C 3.303015 2.515080 1.315340 0.000000 10 H 4.276214 3.500362 2.091400 1.073687 0.000000 11 H 3.293998 2.762687 2.092132 1.074371 1.824222 12 H 3.290711 2.223180 1.074758 2.071717 2.416987 13 H 2.179026 1.082747 2.143287 3.351625 4.223354 14 H 2.169116 1.083694 2.133039 2.741332 3.771461 15 H 1.085367 2.164983 3.436932 4.303745 5.271604 16 H 1.083260 2.179306 3.166025 3.505978 4.516170 11 12 13 14 15 11 H 0.000000 12 H 3.040856 0.000000 13 H 3.762422 2.373308 0.000000 14 H 2.676976 2.966717 1.738509 0.000000 15 H 4.338735 3.942966 2.293123 2.706585 0.000000 16 H 3.151047 4.040812 2.974457 2.300505 1.744684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271912 -0.811106 -0.087531 2 6 0 1.341560 -0.049132 0.446785 3 1 0 2.552714 -0.724355 -1.121119 4 1 0 2.774740 -1.572180 0.478521 5 1 0 1.069963 -0.187219 1.477286 6 6 0 0.622214 1.058672 -0.300533 7 6 0 -0.919893 1.134936 -0.031666 8 6 0 -1.557501 -0.175072 0.435525 9 6 0 -1.781065 -1.206670 -0.349296 10 1 0 -2.231839 -2.109909 0.016446 11 1 0 -1.519105 -1.194257 -1.391168 12 1 0 -1.836886 -0.221435 1.472298 13 1 0 -1.116658 1.905213 0.703384 14 1 0 -1.412491 1.443348 -0.946337 15 1 0 1.061978 2.005928 -0.005005 16 1 0 0.794231 0.945097 -1.364001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4443553 2.3483121 1.8635028 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 219.4503517556 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: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.014268 -0.003459 0.001265 Ang= 1.69 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=4723202. 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) = -231.681964006 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0019 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 0.000469519 -0.001571483 0.001749892 2 6 -0.001109309 0.003142025 0.001525808 3 1 -0.000143930 0.000476155 -0.000741681 4 1 0.000036570 0.000355753 -0.000446796 5 1 0.000769658 0.001150895 -0.000947006 6 6 0.001470412 -0.003411520 -0.000900492 7 6 0.002199764 -0.005011934 0.003509045 8 6 -0.003388441 0.005543674 -0.002150056 9 6 0.000908935 0.000082873 0.000847738 10 1 -0.000157419 0.000037775 -0.000274234 11 1 -0.000232996 0.000021404 0.000141950 12 1 -0.000080167 -0.001262390 -0.000580234 13 1 0.000679816 -0.001060694 -0.000607018 14 1 -0.000383477 0.001372321 -0.000986382 15 1 -0.000560952 0.001608860 0.000325624 16 1 -0.000477982 -0.001473713 -0.000466158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005543674 RMS 0.001714474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560059 RMS 0.001045110 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.76D-03 DEPred=-1.44D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 2.7813D+00 1.2221D+00 Trust test= 1.22D+00 RLast= 4.07D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01620 0.01828 0.03033 0.03201 Eigenvalues --- 0.03219 0.03533 0.04567 0.04771 0.05415 Eigenvalues --- 0.06280 0.06307 0.07199 0.09724 0.11459 Eigenvalues --- 0.13246 0.13931 0.15160 0.15412 0.15927 Eigenvalues --- 0.16001 0.16023 0.16245 0.17756 0.21361 Eigenvalues --- 0.21954 0.22611 0.30518 0.33862 0.33883 Eigenvalues --- 0.34772 0.37000 0.37217 0.37228 0.37230 Eigenvalues --- 0.37230 0.37280 0.37907 0.43514 0.60422 Eigenvalues --- 0.63229 0.71679 RFO step: Lambda=-1.18926470D-03 EMin= 2.12647082D-03 Quartic linear search produced a step of 0.52852. Iteration 1 RMS(Cart)= 0.11281681 RMS(Int)= 0.00727189 Iteration 2 RMS(Cart)= 0.00956958 RMS(Int)= 0.00010725 Iteration 3 RMS(Cart)= 0.00004737 RMS(Int)= 0.00010099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48673 -0.00003 0.00200 -0.00103 0.00097 2.48771 R2 2.03062 0.00011 -0.00571 0.00238 -0.00334 2.02729 R3 2.02869 -0.00012 -0.00101 -0.00028 -0.00128 2.02741 R4 2.03070 0.00049 -0.00287 0.00329 0.00042 2.03112 R5 2.86789 -0.00370 -0.02145 -0.01655 -0.03800 2.82988 R6 2.96163 -0.00042 -0.00249 -0.00322 -0.00571 2.95592 R7 2.05105 0.00078 -0.00032 0.00364 0.00333 2.05438 R8 2.04707 0.00000 -0.00009 0.00059 0.00050 2.04757 R9 2.89130 -0.00556 -0.00543 -0.00976 -0.01520 2.87611 R10 2.04610 0.00024 0.00162 0.00017 0.00179 2.04789 R11 2.04789 0.00025 0.00253 -0.00059 0.00194 2.04982 R12 2.48563 0.00012 0.00089 -0.00038 0.00050 2.48614 R13 2.03100 0.00044 0.00270 0.00035 0.00305 2.03404 R14 2.02897 -0.00020 -0.00056 -0.00059 -0.00116 2.02782 R15 2.03027 0.00026 0.00151 0.00046 0.00198 2.03225 A1 2.12770 0.00001 -0.00389 -0.00052 -0.00482 2.12288 A2 2.12652 -0.00006 0.00438 -0.00005 0.00391 2.13043 A3 2.02863 0.00008 -0.00045 0.00211 0.00124 2.02987 A4 2.08709 0.00018 0.00102 0.00221 0.00307 2.09015 A5 2.16258 0.00154 -0.00198 0.00953 0.00738 2.16997 A6 2.03333 -0.00172 0.00172 -0.01241 -0.01086 2.02248 A7 2.00142 -0.00120 -0.00097 -0.00568 -0.00669 1.99474 A8 1.88698 0.00037 -0.00998 0.00530 -0.00467 1.88231 A9 1.90882 0.00011 0.00373 0.00338 0.00706 1.91589 A10 1.88546 0.00021 0.00850 -0.00569 0.00278 1.88824 A11 1.90686 0.00085 0.00816 0.00413 0.01224 1.91910 A12 1.86970 -0.00030 -0.01025 -0.00135 -0.01165 1.85805 A13 2.00510 -0.00106 -0.01017 -0.00479 -0.01498 1.99011 A14 1.90699 -0.00030 0.00148 -0.00552 -0.00408 1.90291 A15 1.89264 0.00011 0.00019 0.00031 0.00060 1.89324 A16 1.90296 0.00069 0.00030 0.00431 0.00447 1.90743 A17 1.88806 0.00059 0.00820 0.00370 0.01189 1.89995 A18 1.86285 0.00004 0.00082 0.00259 0.00335 1.86620 A19 2.16536 0.00027 0.00497 0.00118 0.00614 2.17150 A20 2.02620 0.00053 0.00458 0.00220 0.00678 2.03298 A21 2.09158 -0.00080 -0.00954 -0.00335 -0.01289 2.07869 A22 2.12691 -0.00007 0.00215 -0.00072 0.00142 2.12833 A23 2.12717 0.00012 -0.00222 0.00117 -0.00105 2.12612 A24 2.02910 -0.00004 0.00009 -0.00048 -0.00040 2.02870 D1 3.11048 0.00093 -0.02319 0.05645 0.03330 -3.13940 D2 -0.05225 0.00059 -0.00097 0.01699 0.01598 -0.03627 D3 -0.00229 -0.00031 0.00911 -0.00979 -0.00064 -0.00293 D4 3.11816 -0.00065 0.03133 -0.04925 -0.01796 3.10020 D5 2.40889 -0.00006 -0.08807 -0.07556 -0.16367 2.24522 D6 -1.76988 -0.00031 -0.08510 -0.08268 -0.16780 -1.93768 D7 0.26033 -0.00040 -0.10091 -0.07953 -0.18046 0.07987 D8 -0.75324 -0.00038 -0.06650 -0.11375 -0.18024 -0.93348 D9 1.35117 -0.00062 -0.06353 -0.12088 -0.18437 1.16680 D10 -2.90181 -0.00072 -0.07934 -0.11772 -0.19703 -3.09884 D11 -0.41767 -0.00106 -0.02119 -0.05661 -0.07784 -0.49551 D12 1.72697 -0.00115 -0.02700 -0.05867 -0.08566 1.64131 D13 -2.53201 -0.00119 -0.02512 -0.05841 -0.08356 -2.61557 D14 -2.52292 -0.00091 -0.01401 -0.05555 -0.06956 -2.59248 D15 -0.37828 -0.00099 -0.01982 -0.05761 -0.07738 -0.45566 D16 1.64593 -0.00104 -0.01794 -0.05735 -0.07528 1.57064 D17 1.73195 -0.00112 -0.01077 -0.05304 -0.06382 1.66813 D18 -2.40659 -0.00121 -0.01658 -0.05510 -0.07164 -2.47824 D19 -0.38239 -0.00125 -0.01470 -0.05483 -0.06955 -0.45194 D20 -1.28899 -0.00072 -0.00518 -0.01568 -0.02079 -1.30979 D21 1.86226 -0.00088 -0.00688 -0.02018 -0.02704 1.83522 D22 2.84739 -0.00011 -0.00001 -0.00837 -0.00833 2.83906 D23 -0.28455 -0.00027 -0.00172 -0.01287 -0.01457 -0.29912 D24 0.82785 -0.00085 -0.00552 -0.01572 -0.02129 0.80655 D25 -2.30409 -0.00101 -0.00722 -0.02022 -0.02754 -2.33162 D26 -3.14099 -0.00030 0.00353 -0.01269 -0.00914 3.13306 D27 0.00520 -0.00011 0.00003 -0.00396 -0.00391 0.00129 D28 -0.00940 -0.00012 0.00540 -0.00800 -0.00263 -0.01203 D29 3.13679 0.00006 0.00189 0.00073 0.00259 3.13938 Item Value Threshold Converged? Maximum Force 0.005560 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.440303 0.001800 NO RMS Displacement 0.114256 0.001200 NO Predicted change in Energy=-9.787308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.051366 -0.236816 0.026783 2 6 0 -6.011832 0.557830 0.171398 3 1 0 -8.011065 0.011968 0.436629 4 1 0 -6.989219 -1.164113 -0.509206 5 1 0 -5.064566 0.279716 -0.253549 6 6 0 -6.053086 1.884791 0.864225 7 6 0 -4.957404 2.070241 1.965056 8 6 0 -4.512238 0.771178 2.621298 9 6 0 -5.221276 0.103979 3.506134 10 1 0 -4.871529 -0.813711 3.938583 11 1 0 -6.188806 0.443794 3.830072 12 1 0 -3.547930 0.392069 2.329822 13 1 0 -4.097222 2.563530 1.527850 14 1 0 -5.347131 2.733707 2.729608 15 1 0 -5.913138 2.657623 0.112564 16 1 0 -7.036290 2.045409 1.290300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316437 0.000000 3 H 1.072795 2.089317 0.000000 4 H 1.072860 2.093704 1.822619 0.000000 5 H 2.071899 1.074821 3.038074 2.419565 0.000000 6 C 2.489796 1.497510 2.742989 3.472531 2.191542 7 C 3.669344 2.572238 3.987157 4.550965 2.853010 8 C 3.767589 2.880331 4.194159 4.436309 2.968391 9 C 3.946043 3.457083 4.148886 4.566907 3.767049 10 H 4.515160 4.168104 4.775156 4.938645 4.336682 11 H 3.958819 3.664726 3.875895 4.696314 4.238726 12 H 4.239522 3.279799 4.862945 4.724855 2.997768 13 H 4.338445 3.086831 4.797854 5.138926 3.053676 14 H 4.362761 3.423551 4.445465 5.327229 3.873130 15 H 3.111382 2.102935 3.392021 4.018733 2.551187 16 H 2.608687 2.124699 2.411187 3.679873 3.064121 6 7 8 9 10 6 C 0.000000 7 C 1.564206 0.000000 8 C 2.588755 1.521970 0.000000 9 C 3.292853 2.512118 1.315608 0.000000 10 H 4.257895 3.495620 2.091937 1.073075 0.000000 11 H 3.300173 2.764049 2.092653 1.075418 1.824366 12 H 3.263741 2.221696 1.076370 2.065621 2.407059 13 H 2.174049 1.083696 2.140186 3.350596 4.221012 14 H 2.167645 1.084719 2.135486 2.744868 3.777829 15 H 1.087129 2.165680 3.437287 4.303032 5.270059 16 H 1.083526 2.185790 3.125069 3.460252 4.458044 11 12 13 14 15 11 H 0.000000 12 H 3.037705 0.000000 13 H 3.764071 2.379102 0.000000 14 H 2.676405 2.979970 1.742256 0.000000 15 H 4.335539 3.955146 2.304221 2.678632 0.000000 16 H 3.119911 3.997849 2.993827 2.323493 1.738775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155224 -0.892187 -0.086854 2 6 0 1.370987 0.024787 0.439587 3 1 0 2.287334 -0.977704 -1.148043 4 1 0 2.700241 -1.590932 0.517910 5 1 0 1.262213 0.084673 1.507211 6 6 0 0.627744 1.056037 -0.352025 7 6 0 -0.899990 1.139101 -0.026650 8 6 0 -1.502563 -0.171901 0.457674 9 6 0 -1.772016 -1.198512 -0.319686 10 1 0 -2.190392 -2.108305 0.065967 11 1 0 -1.576721 -1.175767 -1.376978 12 1 0 -1.717766 -0.241416 1.510018 13 1 0 -1.060488 1.905284 0.722751 14 1 0 -1.425097 1.457134 -0.920928 15 1 0 1.073224 2.024534 -0.138929 16 1 0 0.771137 0.878553 -1.411254 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2971926 2.4514828 1.9196660 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 220.5701323341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.015122 -0.009132 0.006446 Ang= 2.16 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=4723247. 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) = -231.683113785 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001983296 0.000353354 -0.001058228 2 6 -0.001877634 -0.005097347 -0.003739982 3 1 -0.001258267 0.000062814 0.000629646 4 1 0.000423420 -0.000445187 0.000224837 5 1 0.001103297 -0.000698440 -0.000293689 6 6 -0.001024599 0.006033552 -0.000148538 7 6 0.001338293 -0.001991299 0.001975968 8 6 -0.000296550 0.001185044 0.001029878 9 6 -0.000639588 0.001610858 0.000593285 10 1 0.000127652 -0.000136656 -0.000117498 11 1 0.000350230 -0.000144206 0.000220525 12 1 -0.001021463 0.000018021 -0.001188020 13 1 0.000372241 -0.001187889 0.000030704 14 1 0.000181672 0.000707931 -0.001194335 15 1 0.000080189 0.001865833 0.001470209 16 1 0.000157811 -0.002136383 0.001565237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033552 RMS 0.001612566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007132184 RMS 0.001206604 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.15D-03 DEPred=-9.79D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 2.7813D+00 1.5037D+00 Trust test= 1.17D+00 RLast= 5.01D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00861 0.01779 0.03031 0.03213 Eigenvalues --- 0.03221 0.03928 0.04582 0.04774 0.05303 Eigenvalues --- 0.06314 0.06424 0.07230 0.09707 0.11353 Eigenvalues --- 0.13232 0.13833 0.15112 0.15410 0.15986 Eigenvalues --- 0.16001 0.16030 0.16377 0.17787 0.21680 Eigenvalues --- 0.22062 0.22612 0.33732 0.33864 0.33933 Eigenvalues --- 0.36544 0.37204 0.37227 0.37229 0.37230 Eigenvalues --- 0.37252 0.37291 0.42407 0.45430 0.60512 Eigenvalues --- 0.63237 0.70352 RFO step: Lambda=-1.67633574D-03 EMin= 2.08439120D-03 Quartic linear search produced a step of 0.48849. Iteration 1 RMS(Cart)= 0.13654631 RMS(Int)= 0.00801157 Iteration 2 RMS(Cart)= 0.01229175 RMS(Int)= 0.00007540 Iteration 3 RMS(Cart)= 0.00007880 RMS(Int)= 0.00006517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48771 -0.00087 0.00047 -0.00086 -0.00038 2.48733 R2 2.02729 0.00138 -0.00163 0.00021 -0.00142 2.02587 R3 2.02741 0.00030 -0.00063 -0.00037 -0.00099 2.02642 R4 2.03112 0.00127 0.00020 0.00314 0.00334 2.03446 R5 2.82988 0.00713 -0.01856 0.00578 -0.01278 2.81710 R6 2.95592 0.00125 -0.00279 -0.00256 -0.00535 2.95057 R7 2.05438 0.00032 0.00163 0.00215 0.00378 2.05815 R8 2.04757 0.00016 0.00025 0.00076 0.00100 2.04857 R9 2.87611 -0.00236 -0.00742 -0.01640 -0.02382 2.85229 R10 2.04789 -0.00026 0.00088 0.00096 0.00183 2.04972 R11 2.04982 -0.00047 0.00095 0.00068 0.00163 2.05145 R12 2.48614 -0.00012 0.00025 0.00038 0.00063 2.48677 R13 2.03404 -0.00060 0.00149 0.00093 0.00242 2.03646 R14 2.02782 0.00011 -0.00057 -0.00050 -0.00107 2.02675 R15 2.03225 -0.00029 0.00097 0.00089 0.00185 2.03410 A1 2.12288 0.00046 -0.00236 -0.00187 -0.00433 2.11854 A2 2.13043 -0.00052 0.00191 0.00037 0.00218 2.13261 A3 2.02987 0.00007 0.00060 0.00163 0.00213 2.03200 A4 2.09015 -0.00115 0.00150 0.00121 0.00252 2.09267 A5 2.16997 0.00179 0.00361 0.01099 0.01441 2.18438 A6 2.02248 -0.00063 -0.00530 -0.01087 -0.01635 2.00613 A7 1.99474 0.00024 -0.00327 -0.00555 -0.00886 1.98588 A8 1.88231 0.00070 -0.00228 -0.00242 -0.00476 1.87755 A9 1.91589 0.00029 0.00345 0.00726 0.01071 1.92660 A10 1.88824 -0.00116 0.00136 -0.00398 -0.00269 1.88555 A11 1.91910 -0.00068 0.00598 0.00453 0.01051 1.92961 A12 1.85805 0.00065 -0.00569 0.00017 -0.00550 1.85255 A13 1.99011 0.00137 -0.00732 -0.00682 -0.01415 1.97596 A14 1.90291 -0.00087 -0.00199 -0.00699 -0.00899 1.89392 A15 1.89324 -0.00009 0.00029 0.00043 0.00080 1.89404 A16 1.90743 0.00008 0.00219 0.00578 0.00777 1.91521 A17 1.89995 -0.00077 0.00581 0.00558 0.01136 1.91131 A18 1.86620 0.00022 0.00164 0.00259 0.00413 1.87033 A19 2.17150 -0.00070 0.00300 0.00151 0.00449 2.17600 A20 2.03298 -0.00029 0.00331 0.00239 0.00569 2.03867 A21 2.07869 0.00098 -0.00630 -0.00388 -0.01019 2.06851 A22 2.12833 -0.00037 0.00069 -0.00041 0.00028 2.12861 A23 2.12612 0.00041 -0.00051 0.00120 0.00068 2.12680 A24 2.02870 -0.00004 -0.00019 -0.00076 -0.00095 2.02774 D1 -3.13940 -0.00035 0.01627 -0.02591 -0.00972 3.13406 D2 -0.03627 0.00000 0.00781 0.01744 0.02532 -0.01095 D3 -0.00293 0.00026 -0.00031 0.00513 0.00474 0.00181 D4 3.10020 0.00061 -0.00877 0.04847 0.03978 3.13998 D5 2.24522 -0.00003 -0.07995 -0.05282 -0.13274 2.11248 D6 -1.93768 -0.00085 -0.08197 -0.06313 -0.14501 -2.08269 D7 0.07987 0.00046 -0.08815 -0.06043 -0.14854 -0.06867 D8 -0.93348 0.00030 -0.08805 -0.01078 -0.09890 -1.03238 D9 1.16680 -0.00052 -0.09006 -0.02108 -0.11117 1.05563 D10 -3.09884 0.00079 -0.09625 -0.01839 -0.11470 3.06965 D11 -0.49551 -0.00141 -0.03802 -0.11525 -0.15330 -0.64881 D12 1.64131 -0.00100 -0.04184 -0.11770 -0.15948 1.48183 D13 -2.61557 -0.00127 -0.04082 -0.11817 -0.15900 -2.77457 D14 -2.59248 -0.00162 -0.03398 -0.10577 -0.13980 -2.73227 D15 -0.45566 -0.00122 -0.03780 -0.10822 -0.14598 -0.60164 D16 1.57064 -0.00148 -0.03678 -0.10869 -0.14549 1.42515 D17 1.66813 -0.00138 -0.03118 -0.10618 -0.13739 1.53074 D18 -2.47824 -0.00097 -0.03500 -0.10863 -0.14357 -2.62181 D19 -0.45194 -0.00124 -0.03397 -0.10911 -0.14309 -0.59503 D20 -1.30979 -0.00096 -0.01016 -0.03323 -0.04336 -1.35315 D21 1.83522 -0.00100 -0.01321 -0.03847 -0.05170 1.78352 D22 2.83906 -0.00085 -0.00407 -0.02375 -0.02773 2.81133 D23 -0.29912 -0.00089 -0.00712 -0.02899 -0.03606 -0.33518 D24 0.80655 -0.00072 -0.01040 -0.03319 -0.04365 0.76290 D25 -2.33162 -0.00076 -0.01345 -0.03843 -0.05198 -2.38360 D26 3.13306 -0.00011 -0.00446 -0.00775 -0.01218 3.12088 D27 0.00129 -0.00022 -0.00191 -0.01161 -0.01348 -0.01219 D28 -0.01203 -0.00007 -0.00129 -0.00237 -0.00369 -0.01572 D29 3.13938 -0.00019 0.00127 -0.00623 -0.00499 3.13439 Item Value Threshold Converged? Maximum Force 0.007132 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.402088 0.001800 NO RMS Displacement 0.139181 0.001200 NO Predicted change in Energy=-1.142187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.960576 -0.273182 0.036059 2 6 0 -6.008905 0.634252 0.094037 3 1 0 -7.874551 -0.159499 0.584700 4 1 0 -6.864144 -1.165419 -0.550895 5 1 0 -5.097613 0.492492 -0.461389 6 6 0 -6.073300 1.896335 0.884813 7 6 0 -4.934877 2.034199 1.944472 8 6 0 -4.577150 0.726036 2.606986 9 6 0 -5.282206 0.150875 3.557661 10 1 0 -4.996952 -0.790250 3.985671 11 1 0 -6.183019 0.595100 3.944745 12 1 0 -3.680137 0.236965 2.264192 13 1 0 -4.059274 2.449438 1.457238 14 1 0 -5.250548 2.748218 2.698804 15 1 0 -5.985875 2.727117 0.185987 16 1 0 -7.044970 1.998516 1.354489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316236 0.000000 3 H 1.072045 2.086007 0.000000 4 H 1.072334 2.094322 1.822738 0.000000 5 H 2.074692 1.076591 3.038220 2.424317 0.000000 6 C 2.492879 1.490747 2.749732 3.472899 2.176006 7 C 3.615177 2.556853 3.911901 4.492937 2.862082 8 C 3.645384 2.893658 3.968206 4.333607 3.120953 9 C 3.924084 3.571896 3.956650 4.595149 4.037765 10 H 4.441015 4.265920 4.499447 4.920121 4.629461 11 H 4.078766 3.854841 3.836743 4.875873 4.539015 12 H 3.998263 3.207891 4.535524 4.475409 3.082746 13 H 4.224922 2.992370 4.703638 4.996707 2.930685 14 H 4.375301 3.439297 4.450802 5.336739 3.885679 15 H 3.158214 2.095010 3.472552 4.057855 2.490312 16 H 2.627926 2.126826 2.436761 3.697793 3.059040 6 7 8 9 10 6 C 0.000000 7 C 1.561374 0.000000 8 C 2.563970 1.509366 0.000000 9 C 3.288857 2.503983 1.315940 0.000000 10 H 4.241649 3.485379 2.091920 1.072510 0.000000 11 H 3.326926 2.762238 2.094173 1.076399 1.824178 12 H 3.222331 2.215094 1.077650 2.060849 2.398471 13 H 2.165617 1.084666 2.135470 3.345256 4.215186 14 H 2.166376 1.085581 2.133334 2.735841 3.773737 15 H 1.089128 2.162637 3.442392 4.301205 5.271379 16 H 1.084057 2.191312 3.045996 3.372697 4.346805 11 12 13 14 15 11 H 0.000000 12 H 3.035941 0.000000 13 H 3.759861 2.385363 0.000000 14 H 2.656649 2.993571 1.746393 0.000000 15 H 4.325809 3.979474 2.324860 2.618281 0.000000 16 H 3.069522 3.905473 3.021303 2.364145 1.737222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068463 -0.978710 -0.076465 2 6 0 1.441021 0.080548 0.389116 3 1 0 2.024894 -1.241859 -1.114797 4 1 0 2.640983 -1.627723 0.556705 5 1 0 1.495289 0.318728 1.437626 6 6 0 0.630251 1.026651 -0.429338 7 6 0 -0.857280 1.142142 0.030884 8 6 0 -1.439760 -0.170327 0.495996 9 6 0 -1.846014 -1.134055 -0.302680 10 1 0 -2.236618 -2.058367 0.075939 11 1 0 -1.797868 -1.042201 -1.374071 12 1 0 -1.518704 -0.316897 1.560710 13 1 0 -0.914565 1.872269 0.830968 14 1 0 -1.445356 1.526845 -0.796556 15 1 0 1.087378 2.011412 -0.342846 16 1 0 0.684474 0.760292 -1.478763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2746707 2.4762073 1.9418431 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 221.0677627256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.008703 -0.016315 0.014153 Ang= 2.67 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=4723326. 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) = -231.684917530 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0016 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 0.002058527 0.001661313 -0.000291880 2 6 0.001880418 -0.008923629 -0.004567931 3 1 -0.001753245 -0.000287373 0.000841081 4 1 0.000259065 -0.000174255 -0.000780188 5 1 0.000113991 -0.001472896 -0.000819379 6 6 -0.003681065 0.011247237 -0.001420801 7 6 -0.000584966 0.002540746 -0.001276302 8 6 0.002247619 -0.005108185 0.004284310 9 6 -0.001494328 0.002809724 0.000869033 10 1 0.000365847 -0.000335609 0.000115939 11 1 0.000710978 -0.000333669 -0.000054716 12 1 -0.001926876 0.000915804 -0.001681460 13 1 0.000275507 -0.001186221 0.000763515 14 1 0.000282800 0.000256819 -0.001516772 15 1 0.000124255 0.001618295 0.002696998 16 1 0.001121473 -0.003228102 0.002838554 ------------------------------------------------------------------- Cartesian Forces: Max 0.011247237 RMS 0.002783260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010876935 RMS 0.001740378 Search for a local minimum. Step number 9 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 8 9 DE= -1.80D-03 DEPred=-1.14D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 2.7813D+00 1.6662D+00 Trust test= 1.58D+00 RLast= 5.55D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00436 0.01857 0.03056 0.03220 Eigenvalues --- 0.03263 0.04052 0.04592 0.05114 0.05405 Eigenvalues --- 0.06351 0.06772 0.07272 0.09821 0.11293 Eigenvalues --- 0.13192 0.13759 0.15340 0.15426 0.16001 Eigenvalues --- 0.16014 0.16170 0.16598 0.18006 0.21660 Eigenvalues --- 0.22525 0.23597 0.33861 0.33911 0.34208 Eigenvalues --- 0.36349 0.37197 0.37227 0.37230 0.37230 Eigenvalues --- 0.37258 0.37679 0.40342 0.49375 0.60566 Eigenvalues --- 0.63237 0.87888 RFO step: Lambda=-2.55793401D-03 EMin= 3.46054169D-04 Quartic linear search produced a step of 1.98911. Iteration 1 RMS(Cart)= 0.21691617 RMS(Int)= 0.08804989 Iteration 2 RMS(Cart)= 0.15701583 RMS(Int)= 0.01447457 Iteration 3 RMS(Cart)= 0.03227020 RMS(Int)= 0.00041594 Iteration 4 RMS(Cart)= 0.00042001 RMS(Int)= 0.00035596 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00035596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48733 -0.00122 -0.00076 -0.00155 -0.00231 2.48502 R2 2.02587 0.00189 -0.00282 0.00133 -0.00149 2.02438 R3 2.02642 0.00060 -0.00197 0.00051 -0.00147 2.02495 R4 2.03446 0.00071 0.00665 0.00133 0.00799 2.04245 R5 2.81710 0.01088 -0.02542 0.01503 -0.01040 2.80671 R6 2.95057 0.00089 -0.01064 -0.00385 -0.01450 2.93607 R7 2.05815 -0.00049 0.00752 -0.00022 0.00730 2.06545 R8 2.04857 -0.00008 0.00200 -0.00029 0.00171 2.05028 R9 2.85229 0.00331 -0.04738 -0.01501 -0.06239 2.78990 R10 2.04972 -0.00057 0.00365 0.00061 0.00426 2.05398 R11 2.05145 -0.00097 0.00324 0.00000 0.00325 2.05470 R12 2.48677 -0.00004 0.00125 0.00099 0.00224 2.48900 R13 2.03646 -0.00148 0.00481 -0.00111 0.00370 2.04017 R14 2.02675 0.00044 -0.00212 0.00035 -0.00177 2.02498 R15 2.03410 -0.00075 0.00369 -0.00010 0.00359 2.03769 A1 2.11854 0.00098 -0.00862 0.00268 -0.00606 2.11249 A2 2.13261 -0.00091 0.00434 -0.00305 0.00116 2.13377 A3 2.03200 -0.00007 0.00423 0.00041 0.00452 2.03652 A4 2.09267 -0.00150 0.00502 -0.00144 0.00269 2.09536 A5 2.18438 -0.00011 0.02867 0.00271 0.03053 2.21491 A6 2.00613 0.00161 -0.03253 -0.00129 -0.03465 1.97148 A7 1.98588 -0.00019 -0.01763 -0.01476 -0.03257 1.95331 A8 1.87755 0.00137 -0.00947 0.00636 -0.00365 1.87389 A9 1.92660 0.00075 0.02131 0.00744 0.02891 1.95551 A10 1.88555 -0.00126 -0.00535 0.00059 -0.00522 1.88033 A11 1.92961 -0.00165 0.02092 -0.00766 0.01349 1.94310 A12 1.85255 0.00112 -0.01093 0.01009 -0.00079 1.85176 A13 1.97596 0.00197 -0.02815 -0.00744 -0.03561 1.94035 A14 1.89392 -0.00070 -0.01789 -0.00562 -0.02338 1.87054 A15 1.89404 -0.00021 0.00159 -0.00141 0.00061 1.89465 A16 1.91521 -0.00003 0.01546 0.01044 0.02478 1.93999 A17 1.91131 -0.00128 0.02259 0.00300 0.02526 1.93656 A18 1.87033 0.00017 0.00822 0.00129 0.00885 1.87918 A19 2.17600 -0.00155 0.00894 -0.00254 0.00631 2.18231 A20 2.03867 -0.00073 0.01131 0.00084 0.01206 2.05073 A21 2.06851 0.00228 -0.02026 0.00167 -0.01867 2.04984 A22 2.12861 -0.00041 0.00056 -0.00073 -0.00019 2.12842 A23 2.12680 0.00035 0.00136 0.00087 0.00221 2.12901 A24 2.02774 0.00006 -0.00190 -0.00007 -0.00199 2.02576 D1 3.13406 0.00009 -0.01934 0.00838 -0.01145 3.12261 D2 -0.01095 -0.00023 0.05037 0.00289 0.05375 0.04280 D3 0.00181 -0.00021 0.00942 0.00229 0.01121 0.01302 D4 3.13998 -0.00052 0.07913 -0.00320 0.07641 -3.06679 D5 2.11248 0.00000 -0.26404 0.05281 -0.21104 1.90144 D6 -2.08269 -0.00075 -0.28845 0.04884 -0.23914 -2.32183 D7 -0.06867 0.00174 -0.29547 0.06833 -0.22670 -0.29537 D8 -1.03238 -0.00031 -0.19672 0.04756 -0.14970 -1.18209 D9 1.05563 -0.00106 -0.22113 0.04358 -0.17780 0.87783 D10 3.06965 0.00143 -0.22815 0.06308 -0.16536 2.90429 D11 -0.64881 -0.00150 -0.30493 -0.13421 -0.43926 -1.08806 D12 1.48183 -0.00073 -0.31723 -0.12988 -0.44667 1.03517 D13 -2.77457 -0.00102 -0.31626 -0.13212 -0.44835 3.06027 D14 -2.73227 -0.00224 -0.27807 -0.13343 -0.41186 3.13905 D15 -0.60164 -0.00147 -0.29037 -0.12909 -0.41927 -1.02090 D16 1.42515 -0.00176 -0.28940 -0.13134 -0.42095 1.00420 D17 1.53074 -0.00196 -0.27329 -0.14170 -0.41521 1.11552 D18 -2.62181 -0.00119 -0.28558 -0.13736 -0.42262 -3.04443 D19 -0.59503 -0.00148 -0.28462 -0.13960 -0.42430 -1.01933 D20 -1.35315 -0.00099 -0.08626 -0.04364 -0.12986 -1.48301 D21 1.78352 -0.00098 -0.10283 -0.04945 -0.15245 1.63108 D22 2.81133 -0.00142 -0.05515 -0.03887 -0.09337 2.71796 D23 -0.33518 -0.00140 -0.07172 -0.04469 -0.11595 -0.45113 D24 0.76290 -0.00086 -0.08682 -0.04831 -0.13552 0.62738 D25 -2.38360 -0.00084 -0.10340 -0.05412 -0.15811 -2.54172 D26 3.12088 0.00011 -0.02423 -0.00065 -0.02473 3.09615 D27 -0.01219 -0.00015 -0.02682 -0.00969 -0.03636 -0.04855 D28 -0.01572 0.00010 -0.00734 0.00525 -0.00224 -0.01796 D29 3.13439 -0.00016 -0.00993 -0.00378 -0.01386 3.12053 Item Value Threshold Converged? Maximum Force 0.010877 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.940408 0.001800 NO RMS Displacement 0.365070 0.001200 NO Predicted change in Energy=-4.932970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.747225 -0.319207 -0.113738 2 6 0 -6.053876 0.797044 -0.063545 3 1 0 -7.501072 -0.534461 0.616311 4 1 0 -6.572423 -1.067946 -0.860110 5 1 0 -5.284903 0.990135 -0.798093 6 6 0 -6.146915 1.859019 0.970625 7 6 0 -4.891485 1.889152 1.885493 8 6 0 -4.745322 0.623983 2.632215 9 6 0 -5.341394 0.346301 3.773443 10 1 0 -5.232040 -0.605511 4.253406 11 1 0 -5.965741 1.064040 4.281153 12 1 0 -4.120864 -0.142033 2.197670 13 1 0 -4.031798 2.068105 1.244937 14 1 0 -4.978486 2.733765 2.564670 15 1 0 -6.202095 2.818096 0.449323 16 1 0 -7.058457 1.780712 1.553809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315016 0.000000 3 H 1.071258 2.080742 0.000000 4 H 1.071559 2.093226 1.823956 0.000000 5 H 2.078726 1.080817 3.039135 2.428426 0.000000 6 C 2.506169 1.485246 2.772729 3.478473 2.150905 7 C 3.509636 2.518452 3.780829 4.371306 2.857384 8 C 3.526681 3.001563 3.605554 4.289202 3.491737 9 C 4.186817 3.928521 3.925231 4.998534 4.616997 10 H 4.631382 4.612878 4.287425 5.306460 5.297785 11 H 4.673238 4.353787 4.282933 5.598751 5.125207 12 H 3.503109 3.119535 3.752400 4.027093 3.407549 13 H 3.862486 2.723329 4.382281 4.552012 2.627977 14 H 4.429779 3.437276 4.565177 5.359362 3.800304 15 H 3.233708 2.090371 3.599287 4.117412 2.395565 16 H 2.699488 2.143039 2.536698 3.765380 3.049910 6 7 8 9 10 6 C 0.000000 7 C 1.553704 0.000000 8 C 2.500131 1.476350 0.000000 9 C 3.285265 2.479348 1.317123 0.000000 10 H 4.205658 3.456347 2.092083 1.071574 0.000000 11 H 3.409459 2.752095 2.098111 1.078298 1.823866 12 H 3.100763 2.194772 1.079610 2.052127 2.382347 13 H 2.143055 1.086921 2.125828 3.327611 4.199963 14 H 2.161339 1.087300 2.123701 2.700522 3.750585 15 H 1.092991 2.154812 3.420721 4.230880 5.208948 16 H 1.084962 2.194890 2.802066 3.151606 4.039516 11 12 13 14 15 11 H 0.000000 12 H 3.033000 0.000000 13 H 3.737231 2.408390 0.000000 14 H 2.590168 3.023312 1.755282 0.000000 15 H 4.220841 4.018781 2.430159 2.445204 0.000000 16 H 3.024245 3.569448 3.055922 2.501285 1.740520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031261 -1.072173 -0.054338 2 6 0 1.615653 0.149201 0.200182 3 1 0 1.662684 -1.615919 -0.900556 4 1 0 2.726439 -1.583696 0.580728 5 1 0 1.984855 0.676752 1.068253 6 6 0 0.593980 0.919057 -0.554444 7 6 0 -0.723784 1.080264 0.252716 8 6 0 -1.343506 -0.230864 0.529292 9 6 0 -2.144214 -0.877274 -0.292798 10 1 0 -2.534819 -1.847158 -0.058229 11 1 0 -2.447517 -0.460697 -1.240003 12 1 0 -1.102966 -0.707960 1.467418 13 1 0 -0.473909 1.598358 1.174963 14 1 0 -1.399373 1.718429 -0.311683 15 1 0 1.001619 1.917994 -0.729328 16 1 0 0.406648 0.494630 -1.535215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8008817 2.3040557 1.8932226 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 221.2212148208 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998753 -0.011101 -0.038139 0.030242 Ang= -5.72 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=4723240. 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) = -231.688059271 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0013 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 0.000427636 0.001847160 0.002686189 2 6 0.009834720 -0.008697651 -0.009447072 3 1 -0.002005856 -0.001437611 0.001241275 4 1 -0.000984704 0.000461613 -0.002241633 5 1 -0.002101259 -0.003525588 -0.000771881 6 6 -0.008951151 0.018791208 -0.001426936 7 6 -0.004501629 0.016941929 -0.010279030 8 6 0.006390118 -0.023314239 0.013048221 9 6 -0.001549820 0.005211173 0.001768663 10 1 0.000712039 -0.000882452 0.000470474 11 1 0.000690245 -0.001253061 -0.001185460 12 1 -0.002813468 0.003153275 -0.002205647 13 1 0.000731860 -0.000359720 0.003071243 14 1 0.000227938 -0.001646374 -0.000914035 15 1 0.000402488 -0.000973157 0.003328482 16 1 0.003490843 -0.004316505 0.002857148 ------------------------------------------------------------------- Cartesian Forces: Max 0.023314239 RMS 0.006506097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020997863 RMS 0.003616420 Search for a local minimum. Step number 10 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 9 10 DE= -3.14D-03 DEPred=-4.93D-03 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 2.8022D+00 4.2540D+00 Trust test= 6.37D-01 RLast= 1.42D+00 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00408 0.01874 0.03056 0.03223 Eigenvalues --- 0.03264 0.04009 0.04611 0.05088 0.05651 Eigenvalues --- 0.06375 0.06818 0.07385 0.09557 0.11057 Eigenvalues --- 0.13033 0.13586 0.15329 0.15410 0.16001 Eigenvalues --- 0.16013 0.16155 0.16554 0.17982 0.21656 Eigenvalues --- 0.22416 0.23579 0.33096 0.33863 0.34121 Eigenvalues --- 0.34346 0.37139 0.37227 0.37230 0.37230 Eigenvalues --- 0.37243 0.37518 0.37704 0.47062 0.60484 Eigenvalues --- 0.63237 0.90123 RFO step: Lambda=-1.69506876D-03 EMin= 2.06590720D-03 Quartic linear search produced a step of -0.08712. Iteration 1 RMS(Cart)= 0.02158160 RMS(Int)= 0.00023231 Iteration 2 RMS(Cart)= 0.00029237 RMS(Int)= 0.00006444 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48502 0.00055 0.00020 0.00080 0.00100 2.48602 R2 2.02438 0.00255 0.00013 0.00498 0.00511 2.02949 R3 2.02495 0.00108 0.00013 0.00149 0.00161 2.02657 R4 2.04245 -0.00160 -0.00070 -0.00095 -0.00165 2.04080 R5 2.80671 0.01438 0.00091 0.03016 0.03106 2.83777 R6 2.93607 0.00209 0.00126 0.00724 0.00851 2.94458 R7 2.06545 -0.00246 -0.00064 -0.00283 -0.00347 2.06199 R8 2.05028 -0.00109 -0.00015 -0.00192 -0.00207 2.04821 R9 2.78990 0.02100 0.00544 0.00897 0.01440 2.80430 R10 2.05398 -0.00129 -0.00037 -0.00133 -0.00170 2.05228 R11 2.05470 -0.00187 -0.00028 -0.00195 -0.00223 2.05246 R12 2.48900 0.00033 -0.00019 0.00072 0.00053 2.48953 R13 2.04017 -0.00298 -0.00032 -0.00360 -0.00392 2.03624 R14 2.02498 0.00107 0.00015 0.00136 0.00152 2.02650 R15 2.03769 -0.00179 -0.00031 -0.00236 -0.00268 2.03501 A1 2.11249 0.00175 0.00053 0.00721 0.00774 2.12023 A2 2.13377 -0.00128 -0.00010 -0.00615 -0.00625 2.12752 A3 2.03652 -0.00042 -0.00039 -0.00100 -0.00139 2.03513 A4 2.09536 -0.00133 -0.00023 -0.00379 -0.00398 2.09138 A5 2.21491 -0.00520 -0.00266 -0.00220 -0.00482 2.21009 A6 1.97148 0.00658 0.00302 0.00555 0.00861 1.98009 A7 1.95331 0.00032 0.00284 -0.00432 -0.00170 1.95161 A8 1.87389 0.00215 0.00032 0.01580 0.01614 1.89003 A9 1.95551 -0.00007 -0.00252 -0.01166 -0.01447 1.94103 A10 1.88033 -0.00052 0.00045 0.00691 0.00738 1.88771 A11 1.94310 -0.00326 -0.00118 -0.01910 -0.02051 1.92259 A12 1.85176 0.00167 0.00007 0.01586 0.01606 1.86783 A13 1.94035 0.00355 0.00310 0.00824 0.01134 1.95169 A14 1.87054 0.00056 0.00204 0.00107 0.00312 1.87366 A15 1.89465 -0.00047 -0.00005 0.00172 0.00165 1.89630 A16 1.93999 -0.00190 -0.00216 -0.00665 -0.00878 1.93121 A17 1.93656 -0.00176 -0.00220 -0.00271 -0.00494 1.93163 A18 1.87918 0.00001 -0.00077 -0.00167 -0.00243 1.87674 A19 2.18231 -0.00233 -0.00055 -0.00674 -0.00728 2.17503 A20 2.05073 -0.00196 -0.00105 -0.00532 -0.00637 2.04437 A21 2.04984 0.00428 0.00163 0.01197 0.01360 2.06343 A22 2.12842 -0.00037 0.00002 -0.00207 -0.00205 2.12636 A23 2.12901 0.00003 -0.00019 0.00155 0.00136 2.13037 A24 2.02576 0.00033 0.00017 0.00052 0.00070 2.02645 D1 3.12261 0.00073 0.00100 -0.00822 -0.00719 3.11542 D2 0.04280 -0.00070 -0.00468 0.00120 -0.00352 0.03928 D3 0.01302 -0.00118 -0.00098 -0.01032 -0.01127 0.00175 D4 -3.06679 -0.00260 -0.00666 -0.00091 -0.00760 -3.07439 D5 1.90144 -0.00080 0.01839 -0.00117 0.01723 1.91867 D6 -2.32183 0.00009 0.02083 0.01463 0.03548 -2.28635 D7 -0.29537 0.00337 0.01975 0.03698 0.05663 -0.23874 D8 -1.18209 -0.00193 0.01304 0.00795 0.02105 -1.16104 D9 0.87783 -0.00104 0.01549 0.02375 0.03930 0.91713 D10 2.90429 0.00224 0.01441 0.04610 0.06045 2.96474 D11 -1.08806 0.00108 0.03827 -0.02403 0.01419 -1.07388 D12 1.03517 0.00124 0.03891 -0.02656 0.01228 1.04745 D13 3.06027 0.00131 0.03906 -0.02708 0.01191 3.07218 D14 3.13905 -0.00141 0.03588 -0.04515 -0.00928 3.12978 D15 -1.02090 -0.00125 0.03652 -0.04768 -0.01118 -1.03209 D16 1.00420 -0.00118 0.03667 -0.04820 -0.01156 0.99265 D17 1.11552 -0.00133 0.03617 -0.05790 -0.02163 1.09389 D18 -3.04443 -0.00116 0.03682 -0.06043 -0.02354 -3.06797 D19 -1.01933 -0.00109 0.03696 -0.06095 -0.02391 -1.04324 D20 -1.48301 -0.00064 0.01131 -0.02547 -0.01417 -1.49719 D21 1.63108 -0.00061 0.01328 -0.02931 -0.01602 1.61505 D22 2.71796 -0.00243 0.00813 -0.02786 -0.01974 2.69822 D23 -0.45113 -0.00241 0.01010 -0.03170 -0.02159 -0.47273 D24 0.62738 -0.00002 0.01181 -0.01955 -0.00775 0.61963 D25 -2.54172 0.00000 0.01377 -0.02339 -0.00960 -2.55131 D26 3.09615 0.00040 0.00215 0.00069 0.00283 3.09898 D27 -0.04855 0.00037 0.00317 0.00355 0.00670 -0.04185 D28 -0.01796 0.00046 0.00019 0.00478 0.00499 -0.01297 D29 3.12053 0.00043 0.00121 0.00764 0.00886 3.12939 Item Value Threshold Converged? Maximum Force 0.020998 0.000450 NO RMS Force 0.003616 0.000300 NO Maximum Displacement 0.067004 0.001800 NO RMS Displacement 0.021563 0.001200 NO Predicted change in Energy=-9.013631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.762595 -0.316760 -0.132488 2 6 0 -6.048967 0.786981 -0.076365 3 1 0 -7.535977 -0.521599 0.583970 4 1 0 -6.586869 -1.067908 -0.877448 5 1 0 -5.261520 0.954678 -0.796145 6 6 0 -6.148276 1.866216 0.963078 7 6 0 -4.896832 1.893439 1.891060 8 6 0 -4.738362 0.622726 2.640958 9 6 0 -5.328225 0.351597 3.787298 10 1 0 -5.212214 -0.597688 4.272468 11 1 0 -5.954614 1.067999 4.291360 12 1 0 -4.115619 -0.135922 2.196298 13 1 0 -4.030965 2.077392 1.261871 14 1 0 -4.989132 2.732832 2.574105 15 1 0 -6.214047 2.828339 0.452572 16 1 0 -7.049884 1.758873 1.554978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315545 0.000000 3 H 1.073960 2.087971 0.000000 4 H 1.072413 2.090857 1.826199 0.000000 5 H 2.076108 1.079944 3.042576 2.419507 0.000000 6 C 2.518538 1.501683 2.787669 3.491272 2.170738 7 C 3.529985 2.534250 3.808671 4.392088 2.869728 8 C 3.559797 3.021342 3.656136 4.319074 3.492501 9 C 4.227155 3.954354 3.987222 5.035775 4.623430 10 H 4.678273 4.640023 4.360124 5.350927 5.301237 11 H 4.705403 4.377773 4.332698 5.628359 5.135751 12 H 3.530217 3.123233 3.800947 4.052603 3.384851 13 H 3.890759 2.743788 4.415814 4.582821 2.647675 14 H 4.446440 3.454647 4.586761 5.376952 3.820290 15 H 3.245743 2.115224 3.603727 4.133847 2.444833 16 H 2.690414 2.146553 2.525806 3.757894 3.061496 6 7 8 9 10 6 C 0.000000 7 C 1.558204 0.000000 8 C 2.519803 1.483972 0.000000 9 C 3.307986 2.481753 1.317401 0.000000 10 H 4.230733 3.460677 2.091835 1.072376 0.000000 11 H 3.428137 2.749854 2.097943 1.076881 1.823740 12 H 3.108228 2.195854 1.077534 2.058973 2.392954 13 H 2.148692 1.086022 2.125639 3.322504 4.197034 14 H 2.165652 1.086117 2.126006 2.693901 3.745205 15 H 1.091157 2.162947 3.439681 4.247273 5.228091 16 H 1.083866 2.183275 2.795231 3.150839 4.039203 11 12 13 14 15 11 H 0.000000 12 H 3.036547 0.000000 13 H 3.727882 2.403972 0.000000 14 H 2.579300 3.022501 1.752040 0.000000 15 H 4.231123 4.028750 2.446372 2.451621 0.000000 16 H 3.027328 3.551261 3.049794 2.496782 1.748623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056759 -1.064189 -0.063277 2 6 0 1.624947 0.147104 0.214155 3 1 0 1.709964 -1.598929 -0.927671 4 1 0 2.751330 -1.577609 0.572365 5 1 0 1.973207 0.650909 1.103634 6 6 0 0.597581 0.929471 -0.552313 7 6 0 -0.732078 1.077595 0.246478 8 6 0 -1.354906 -0.239161 0.530044 9 6 0 -2.160078 -0.879103 -0.293192 10 1 0 -2.555393 -1.847944 -0.058533 11 1 0 -2.459184 -0.461809 -1.239804 12 1 0 -1.104869 -0.709554 1.466682 13 1 0 -0.498458 1.597775 1.170750 14 1 0 -1.410015 1.708117 -0.321407 15 1 0 0.995951 1.928245 -0.737723 16 1 0 0.404112 0.480493 -1.519657 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7991427 2.2672404 1.8695742 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 220.4076404047 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001572 0.000581 -0.001489 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. 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) = -231.689398545 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 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 -0.000375769 0.001632314 0.003024613 2 6 0.008544879 -0.002420789 -0.002694756 3 1 -0.000493280 -0.000390441 -0.000129713 4 1 -0.000996640 0.000406613 -0.001477117 5 1 -0.002023794 -0.002020523 -0.000861735 6 6 -0.005492240 0.007322746 -0.001794800 7 6 -0.003210016 0.013711227 -0.010403494 8 6 0.002608701 -0.016915933 0.010077100 9 6 -0.000225143 0.002685558 0.000707144 10 1 0.000524465 -0.000389496 0.000416961 11 1 0.000483348 -0.000479925 -0.000745299 12 1 -0.002104762 0.001649360 -0.001544885 13 1 0.001007742 0.000096538 0.002165120 14 1 -0.000349798 -0.000937614 -0.000607410 15 1 0.000436708 -0.001401410 0.002295253 16 1 0.001665598 -0.002548225 0.001573018 ------------------------------------------------------------------- Cartesian Forces: Max 0.016915933 RMS 0.004434660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016157919 RMS 0.002388203 Search for a local minimum. Step number 11 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 10 11 DE= -1.34D-03 DEPred=-9.01D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.7128D+00 4.0235D-01 Trust test= 1.49D+00 RLast= 1.34D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00375 0.01904 0.03037 0.03225 Eigenvalues --- 0.03235 0.04141 0.04317 0.04603 0.05443 Eigenvalues --- 0.06256 0.06716 0.07360 0.09329 0.10835 Eigenvalues --- 0.12947 0.13609 0.15344 0.15373 0.15802 Eigenvalues --- 0.16002 0.16016 0.16236 0.17914 0.21491 Eigenvalues --- 0.22188 0.22841 0.33751 0.33864 0.33991 Eigenvalues --- 0.35572 0.36785 0.37211 0.37227 0.37230 Eigenvalues --- 0.37238 0.37290 0.39747 0.41339 0.60667 Eigenvalues --- 0.63301 0.68234 RFO step: Lambda=-1.30162402D-03 EMin= 2.16000586D-03 Quartic linear search produced a step of 1.12354. Iteration 1 RMS(Cart)= 0.07421234 RMS(Int)= 0.00167258 Iteration 2 RMS(Cart)= 0.00218200 RMS(Int)= 0.00022555 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00022555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48602 -0.00043 0.00112 -0.00144 -0.00032 2.48570 R2 2.02949 0.00034 0.00574 -0.00344 0.00230 2.03179 R3 2.02657 0.00058 0.00181 0.00049 0.00230 2.02887 R4 2.04080 -0.00122 -0.00185 -0.00148 -0.00333 2.03746 R5 2.83777 0.00380 0.03490 -0.01510 0.01980 2.85757 R6 2.94458 -0.00099 0.00956 -0.00203 0.00752 2.95210 R7 2.06199 -0.00234 -0.00389 -0.00572 -0.00961 2.05238 R8 2.04821 -0.00027 -0.00233 0.00112 -0.00120 2.04701 R9 2.80430 0.01616 0.01618 0.01139 0.02757 2.83187 R10 2.05228 -0.00043 -0.00191 0.00105 -0.00086 2.05142 R11 2.05246 -0.00108 -0.00251 -0.00137 -0.00388 2.04859 R12 2.48953 -0.00039 0.00059 -0.00132 -0.00073 2.48879 R13 2.03624 -0.00174 -0.00441 -0.00242 -0.00683 2.02941 R14 2.02650 0.00059 0.00170 0.00064 0.00235 2.02884 R15 2.03501 -0.00095 -0.00301 -0.00098 -0.00399 2.03102 A1 2.12023 0.00072 0.00870 -0.00038 0.00823 2.12846 A2 2.12752 -0.00039 -0.00702 0.00138 -0.00572 2.12179 A3 2.03513 -0.00029 -0.00156 -0.00055 -0.00220 2.03293 A4 2.09138 -0.00007 -0.00447 -0.00035 -0.00513 2.08625 A5 2.21009 -0.00513 -0.00541 -0.01337 -0.01908 2.19101 A6 1.98009 0.00526 0.00967 0.01634 0.02572 2.00581 A7 1.95161 -0.00048 -0.00191 -0.00800 -0.01058 1.94102 A8 1.89003 0.00122 0.01813 0.00804 0.02619 1.91622 A9 1.94103 0.00016 -0.01626 0.00118 -0.01617 1.92487 A10 1.88771 -0.00029 0.00829 -0.00389 0.00447 1.89218 A11 1.92259 -0.00143 -0.02305 -0.00630 -0.03009 1.89250 A12 1.86783 0.00091 0.01805 0.00992 0.02827 1.89610 A13 1.95169 0.00040 0.01274 -0.01203 0.00073 1.95242 A14 1.87366 0.00111 0.00350 0.01033 0.01386 1.88752 A15 1.89630 0.00003 0.00185 0.00286 0.00472 1.90101 A16 1.93121 -0.00059 -0.00986 0.00042 -0.00951 1.92170 A17 1.93163 -0.00064 -0.00554 -0.00003 -0.00564 1.92599 A18 1.87674 -0.00028 -0.00274 -0.00083 -0.00371 1.87303 A19 2.17503 -0.00114 -0.00818 -0.00246 -0.01064 2.16439 A20 2.04437 -0.00128 -0.00715 -0.00510 -0.01225 2.03212 A21 2.06343 0.00242 0.01528 0.00755 0.02282 2.08625 A22 2.12636 0.00005 -0.00231 0.00174 -0.00058 2.12578 A23 2.13037 -0.00034 0.00153 -0.00309 -0.00158 2.12879 A24 2.02645 0.00029 0.00078 0.00136 0.00213 2.02858 D1 3.11542 0.00093 -0.00807 0.02948 0.02122 3.13665 D2 0.03928 -0.00054 -0.00395 -0.02378 -0.02755 0.01173 D3 0.00175 -0.00076 -0.01266 0.00972 -0.00313 -0.00138 D4 -3.07439 -0.00223 -0.00854 -0.04355 -0.05190 -3.12629 D5 1.91867 0.00007 0.01936 0.04389 0.06351 1.98218 D6 -2.28635 0.00021 0.03986 0.03945 0.07949 -2.20687 D7 -0.23874 0.00216 0.06363 0.05707 0.12066 -0.11808 D8 -1.16104 -0.00117 0.02365 -0.00602 0.01763 -1.14341 D9 0.91713 -0.00103 0.04415 -0.01046 0.03361 0.95073 D10 2.96474 0.00092 0.06792 0.00717 0.07478 3.03952 D11 -1.07388 0.00009 0.01594 -0.07351 -0.05783 -1.13171 D12 1.04745 0.00033 0.01380 -0.07352 -0.05997 0.98747 D13 3.07218 0.00061 0.01338 -0.06758 -0.05445 3.01773 D14 3.12978 -0.00095 -0.01042 -0.07614 -0.08663 3.04314 D15 -1.03209 -0.00071 -0.01257 -0.07615 -0.08877 -1.12086 D16 0.99265 -0.00043 -0.01298 -0.07020 -0.08325 0.90940 D17 1.09389 -0.00109 -0.02430 -0.08233 -0.10633 0.98756 D18 -3.06797 -0.00085 -0.02645 -0.08234 -0.10847 3.10675 D19 -1.04324 -0.00057 -0.02686 -0.07640 -0.10294 -1.14618 D20 -1.49719 -0.00060 -0.01592 -0.04192 -0.05788 -1.55506 D21 1.61505 -0.00047 -0.01800 -0.04224 -0.06024 1.55481 D22 2.69822 -0.00186 -0.02218 -0.04731 -0.06943 2.62879 D23 -0.47273 -0.00173 -0.02426 -0.04763 -0.07180 -0.54453 D24 0.61963 -0.00073 -0.00870 -0.04652 -0.05530 0.56433 D25 -2.55131 -0.00060 -0.01078 -0.04684 -0.05767 -2.60898 D26 3.09898 0.00045 0.00318 0.01172 0.01487 3.11385 D27 -0.04185 0.00016 0.00753 -0.00275 0.00475 -0.03710 D28 -0.01297 0.00038 0.00561 0.01224 0.01787 0.00490 D29 3.12939 0.00009 0.00996 -0.00223 0.00775 3.13714 Item Value Threshold Converged? Maximum Force 0.016158 0.000450 NO RMS Force 0.002388 0.000300 NO Maximum Displacement 0.212668 0.001800 NO RMS Displacement 0.074483 0.001200 NO Predicted change in Energy=-1.141644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.763985 -0.301776 -0.206140 2 6 0 -6.027688 0.783624 -0.106203 3 1 0 -7.555133 -0.518627 0.488886 4 1 0 -6.602586 -1.020529 -0.987182 5 1 0 -5.241174 0.960086 -0.822252 6 6 0 -6.163875 1.842510 0.964706 7 6 0 -4.905419 1.876088 1.889683 8 6 0 -4.753162 0.606547 2.671202 9 6 0 -5.295707 0.399614 3.853296 10 1 0 -5.184128 -0.534105 4.371346 11 1 0 -5.867405 1.157250 4.357559 12 1 0 -4.185989 -0.176955 2.204573 13 1 0 -4.031638 2.037453 1.266045 14 1 0 -4.984467 2.724322 2.560091 15 1 0 -6.276969 2.819358 0.503701 16 1 0 -7.034770 1.646334 1.578258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315376 0.000000 3 H 1.075175 2.093580 0.000000 4 H 1.073630 2.088445 1.827026 0.000000 5 H 2.071435 1.078179 3.043038 2.409042 0.000000 6 C 2.515745 1.512161 2.781540 3.492753 2.196194 7 C 3.548215 2.537030 3.836389 4.421212 2.882079 8 C 3.625955 3.061005 3.725528 4.410387 3.545048 9 C 4.373421 4.044860 4.155409 5.211042 4.709337 10 H 4.848021 4.743042 4.549220 5.564392 5.404566 11 H 4.874419 4.482238 4.541324 5.818030 5.221253 12 H 3.531738 3.107129 3.796242 4.091314 3.401169 13 H 3.886520 2.727520 4.421825 4.586727 2.642855 14 H 4.469450 3.458864 4.627627 5.406049 3.823437 15 H 3.237674 2.139704 3.574362 4.132008 2.507571 16 H 2.655660 2.143803 2.478823 3.725644 3.074146 6 7 8 9 10 6 C 0.000000 7 C 1.562185 0.000000 8 C 2.535714 1.498563 0.000000 9 C 3.343593 2.487585 1.317013 0.000000 10 H 4.267716 3.470643 2.092202 1.073618 0.000000 11 H 3.474036 2.744551 2.094902 1.074771 1.824209 12 H 3.086672 2.198118 1.073919 2.069346 2.412207 13 H 2.162231 1.085567 2.131328 3.312742 4.193333 14 H 2.171140 1.084065 2.133265 2.678342 3.733343 15 H 1.086070 2.166069 3.452040 4.247096 5.234376 16 H 1.083231 2.164234 2.735218 3.123211 3.997566 11 12 13 14 15 11 H 0.000000 12 H 3.040167 0.000000 13 H 3.701656 2.410034 0.000000 14 H 2.542869 3.030077 1.747635 0.000000 15 H 4.216939 4.030267 2.496809 2.430707 0.000000 16 H 3.053925 3.439798 3.044545 2.515909 1.762079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122812 -1.035565 -0.075614 2 6 0 1.646973 0.152782 0.227080 3 1 0 1.794821 -1.575030 -0.945901 4 1 0 2.859034 -1.519270 0.538136 5 1 0 2.000264 0.657084 1.112142 6 6 0 0.598563 0.906318 -0.560097 7 6 0 -0.723380 1.056638 0.258618 8 6 0 -1.370423 -0.269088 0.522195 9 6 0 -2.241051 -0.837569 -0.286112 10 1 0 -2.664373 -1.801182 -0.074204 11 1 0 -2.574325 -0.360652 -1.189777 12 1 0 -1.067577 -0.779283 1.417342 13 1 0 -0.486074 1.549096 1.196503 14 1 0 -1.401127 1.705665 -0.284170 15 1 0 0.965292 1.898878 -0.804807 16 1 0 0.373104 0.383598 -1.481684 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0263461 2.1634627 1.8183768 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 219.3887525583 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003925 -0.002931 0.000017 Ang= -0.56 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=4723180. 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) = -231.690759958 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000907730 -0.000323750 0.000832767 2 6 0.001535819 0.003274882 -0.000251369 3 1 0.000528975 0.000274651 -0.000446740 4 1 -0.000341866 -0.000123919 0.000166616 5 1 -0.000414586 -0.000256663 0.000211029 6 6 0.002959750 -0.004073669 0.002290946 7 6 -0.001637160 0.007083780 -0.007172579 8 6 -0.001025234 -0.005540587 0.004590924 9 6 0.002101479 -0.000395887 0.000360752 10 1 -0.000267188 0.000124070 -0.000124648 11 1 -0.000151864 0.000390539 0.000048278 12 1 -0.000768413 -0.000947436 -0.000687372 13 1 0.000546153 0.000448695 0.000776409 14 1 -0.001025534 -0.000100201 0.000550365 15 1 -0.000607787 -0.000383114 -0.000419381 16 1 -0.000524814 0.000548610 -0.000725997 ------------------------------------------------------------------- Cartesian Forces: Max 0.007172579 RMS 0.002114966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007568657 RMS 0.001155618 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.36D-03 DEPred=-1.14D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.7128D+00 1.0908D+00 Trust test= 1.19D+00 RLast= 3.64D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00341 0.01895 0.03009 0.03223 Eigenvalues --- 0.03261 0.03718 0.04186 0.04582 0.05703 Eigenvalues --- 0.06668 0.06693 0.07296 0.09429 0.10762 Eigenvalues --- 0.12886 0.13643 0.15245 0.15336 0.15887 Eigenvalues --- 0.16009 0.16058 0.16282 0.17912 0.21255 Eigenvalues --- 0.22595 0.22778 0.33843 0.33864 0.33950 Eigenvalues --- 0.36318 0.36926 0.37199 0.37230 0.37232 Eigenvalues --- 0.37237 0.37266 0.39855 0.41979 0.60617 Eigenvalues --- 0.63316 0.64358 RFO step: Lambda=-3.29384394D-04 EMin= 2.15041900D-03 Quartic linear search produced a step of 0.25945. Iteration 1 RMS(Cart)= 0.04838528 RMS(Int)= 0.00070266 Iteration 2 RMS(Cart)= 0.00098989 RMS(Int)= 0.00004494 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48570 0.00050 -0.00008 0.00138 0.00130 2.48700 R2 2.03179 -0.00073 0.00060 -0.00097 -0.00037 2.03142 R3 2.02887 -0.00009 0.00060 -0.00035 0.00025 2.02912 R4 2.03746 -0.00048 -0.00086 -0.00107 -0.00194 2.03552 R5 2.85757 -0.00232 0.00514 -0.00207 0.00306 2.86063 R6 2.95210 -0.00275 0.00195 -0.00292 -0.00097 2.95113 R7 2.05238 -0.00010 -0.00249 0.00085 -0.00165 2.05073 R8 2.04701 -0.00009 -0.00031 -0.00060 -0.00091 2.04610 R9 2.83187 0.00757 0.00715 0.00840 0.01555 2.84743 R10 2.05142 0.00006 -0.00022 0.00004 -0.00018 2.05124 R11 2.04859 0.00034 -0.00101 0.00098 -0.00003 2.04856 R12 2.48879 -0.00046 -0.00019 -0.00041 -0.00060 2.48820 R13 2.02941 0.00058 -0.00177 0.00165 -0.00012 2.02929 R14 2.02884 -0.00020 0.00061 -0.00054 0.00007 2.02891 R15 2.03102 0.00038 -0.00103 0.00105 0.00001 2.03103 A1 2.12846 -0.00042 0.00214 -0.00199 0.00011 2.12857 A2 2.12179 0.00060 -0.00149 0.00298 0.00147 2.12326 A3 2.03293 -0.00018 -0.00057 -0.00098 -0.00158 2.03135 A4 2.08625 0.00083 -0.00133 0.00192 0.00051 2.08676 A5 2.19101 -0.00211 -0.00495 -0.00366 -0.00869 2.18233 A6 2.00581 0.00127 0.00667 0.00162 0.00822 2.01403 A7 1.94102 0.00075 -0.00275 0.00500 0.00214 1.94316 A8 1.91622 -0.00087 0.00679 -0.00698 -0.00018 1.91604 A9 1.92487 -0.00025 -0.00419 0.00011 -0.00428 1.92058 A10 1.89218 0.00023 0.00116 0.00214 0.00333 1.89551 A11 1.89250 0.00045 -0.00781 0.00634 -0.00160 1.89090 A12 1.89610 -0.00032 0.00734 -0.00670 0.00068 1.89678 A13 1.95242 -0.00099 0.00019 -0.00498 -0.00479 1.94763 A14 1.88752 0.00041 0.00360 0.00142 0.00500 1.89252 A15 1.90101 0.00042 0.00122 0.00308 0.00428 1.90530 A16 1.92170 0.00037 -0.00247 0.00167 -0.00080 1.92091 A17 1.92599 -0.00009 -0.00146 -0.00307 -0.00453 1.92146 A18 1.87303 -0.00007 -0.00096 0.00228 0.00127 1.87430 A19 2.16439 0.00049 -0.00276 0.00057 -0.00219 2.16219 A20 2.03212 -0.00013 -0.00318 0.00002 -0.00315 2.02896 A21 2.08625 -0.00036 0.00592 -0.00059 0.00533 2.09158 A22 2.12578 0.00026 -0.00015 0.00113 0.00097 2.12675 A23 2.12879 -0.00031 -0.00041 -0.00115 -0.00157 2.12722 A24 2.02858 0.00006 0.00055 0.00009 0.00063 2.02921 D1 3.13665 0.00007 0.00551 -0.00234 0.00311 3.13975 D2 0.01173 0.00002 -0.00715 0.00652 -0.00058 0.01116 D3 -0.00138 -0.00003 -0.00081 -0.00390 -0.00477 -0.00615 D4 -3.12629 -0.00008 -0.01347 0.00496 -0.00845 -3.13474 D5 1.98218 0.00029 0.01648 0.00071 0.01726 1.99944 D6 -2.20687 0.00049 0.02062 0.00201 0.02267 -2.18420 D7 -0.11808 -0.00061 0.03131 -0.01060 0.02072 -0.09735 D8 -1.14341 0.00024 0.00457 0.00921 0.01377 -1.12964 D9 0.95073 0.00044 0.00872 0.01050 0.01918 0.96991 D10 3.03952 -0.00065 0.01940 -0.00211 0.01723 3.05676 D11 -1.13171 -0.00058 -0.01500 -0.03515 -0.05020 -1.18191 D12 0.98747 -0.00046 -0.01556 -0.03525 -0.05087 0.93661 D13 3.01773 -0.00010 -0.01413 -0.03012 -0.04428 2.97345 D14 3.04314 -0.00012 -0.02248 -0.03099 -0.05348 2.98967 D15 -1.12086 0.00000 -0.02303 -0.03109 -0.05415 -1.17501 D16 0.90940 0.00036 -0.02160 -0.02597 -0.04756 0.86184 D17 0.98756 -0.00012 -0.02759 -0.02770 -0.05524 0.93233 D18 3.10675 0.00000 -0.02814 -0.02781 -0.05590 3.05084 D19 -1.14618 0.00036 -0.02671 -0.02268 -0.04932 -1.19550 D20 -1.55506 -0.00087 -0.01502 -0.02810 -0.04312 -1.59819 D21 1.55481 -0.00077 -0.01563 -0.02803 -0.04367 1.51114 D22 2.62879 -0.00099 -0.01801 -0.02774 -0.04575 2.58304 D23 -0.54453 -0.00089 -0.01863 -0.02767 -0.04629 -0.59082 D24 0.56433 -0.00108 -0.01435 -0.02969 -0.04405 0.52028 D25 -2.60898 -0.00097 -0.01496 -0.02963 -0.04459 -2.65357 D26 3.11385 -0.00015 0.00386 -0.01020 -0.00635 3.10751 D27 -0.03710 0.00003 0.00123 0.00012 0.00134 -0.03575 D28 0.00490 -0.00026 0.00464 -0.01028 -0.00563 -0.00073 D29 3.13714 -0.00008 0.00201 0.00004 0.00205 3.13920 Item Value Threshold Converged? Maximum Force 0.007569 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.132242 0.001800 NO RMS Displacement 0.048215 0.001200 NO Predicted change in Energy=-2.262265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.756996 -0.293654 -0.251121 2 6 0 -6.023483 0.792196 -0.129035 3 1 0 -7.547008 -0.527246 0.439456 4 1 0 -6.599716 -0.992976 -1.050606 5 1 0 -5.240382 0.987511 -0.842382 6 6 0 -6.172714 1.822828 0.969631 7 6 0 -4.909792 1.861843 1.887414 8 6 0 -4.769039 0.595039 2.691046 9 6 0 -5.271806 0.430964 3.896864 10 1 0 -5.178221 -0.497224 4.428314 11 1 0 -5.797426 1.218936 4.404770 12 1 0 -4.247851 -0.214114 2.214813 13 1 0 -4.034727 2.004687 1.261234 14 1 0 -4.977429 2.717402 2.549689 15 1 0 -6.314411 2.806457 0.533683 16 1 0 -7.033097 1.588545 1.583797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316062 0.000000 3 H 1.074979 2.094096 0.000000 4 H 1.073762 2.090019 1.826076 0.000000 5 H 2.071496 1.077153 3.042716 2.411115 0.000000 6 C 2.512194 1.513782 2.773556 3.491767 2.202359 7 C 3.554105 2.539787 3.841775 4.431455 2.885400 8 C 3.660341 3.092791 3.747839 4.457929 3.586267 9 C 4.465047 4.111371 4.248339 5.316805 4.771916 10 H 4.942781 4.811081 4.639294 5.681988 5.476180 11 H 4.988589 4.559451 4.672677 5.941157 5.281709 12 H 3.518944 3.107918 3.759572 4.098885 3.431540 13 H 3.870444 2.712587 4.407053 4.572718 2.629344 14 H 4.480833 3.460666 4.645811 5.418565 3.816781 15 H 3.228388 2.140346 3.555523 4.126386 2.521043 16 H 2.643072 2.141794 2.459713 3.713778 3.075941 6 7 8 9 10 6 C 0.000000 7 C 1.561672 0.000000 8 C 2.537920 1.506794 0.000000 9 C 3.364166 2.493262 1.316697 0.000000 10 H 4.281839 3.477561 2.092504 1.073653 0.000000 11 H 3.507949 2.745597 2.093723 1.074777 1.824603 12 H 3.066710 2.203396 1.073855 2.072174 2.417711 13 H 2.165431 1.085469 2.137915 3.309609 4.194942 14 H 2.173834 1.084051 2.137249 2.670082 3.728723 15 H 1.085198 2.167450 3.454383 4.247467 5.231959 16 H 1.082750 2.162244 2.709061 3.129284 3.985257 11 12 13 14 15 11 H 0.000000 12 H 3.041500 0.000000 13 H 3.688675 2.424420 0.000000 14 H 2.521729 3.039444 1.748361 0.000000 15 H 4.215781 4.027496 2.523713 2.420688 0.000000 16 H 3.101835 3.377182 3.044247 2.536343 1.761408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158332 -1.021757 -0.079695 2 6 0 1.667647 0.160792 0.224979 3 1 0 1.828681 -1.569030 -0.944220 4 1 0 2.914194 -1.490279 0.522072 5 1 0 2.024844 0.674556 1.101743 6 6 0 0.597524 0.886738 -0.562025 7 6 0 -0.714009 1.041740 0.271446 8 6 0 -1.378805 -0.288954 0.511711 9 6 0 -2.296960 -0.804251 -0.278954 10 1 0 -2.727450 -1.770116 -0.093174 11 1 0 -2.658480 -0.281082 -1.145408 12 1 0 -1.042838 -0.839612 1.370237 13 1 0 -0.465451 1.510162 1.218570 14 1 0 -1.391328 1.707403 -0.251333 15 1 0 0.951238 1.874884 -0.837907 16 1 0 0.364212 0.337262 -1.465347 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1984472 2.1033187 1.7864246 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 218.8519808272 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003281 -0.002195 0.000971 Ang= -0.47 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=4723125. 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) = -231.691086449 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000559916 0.000017892 -0.000066036 2 6 -0.000368636 0.002171488 0.001457253 3 1 0.000527169 0.000267796 -0.000211467 4 1 -0.000029622 -0.000159024 0.000326096 5 1 0.000073886 0.000301390 0.000092234 6 6 0.003998895 -0.004611916 0.001495477 7 6 -0.001344270 0.002970582 -0.004111900 8 6 -0.000788580 -0.001339997 0.001550928 9 6 0.001399600 -0.000620861 0.000081017 10 1 0.000029543 0.000227962 -0.000025226 11 1 -0.000019880 0.000312034 0.000185785 12 1 -0.000880191 -0.001074609 -0.000497138 13 1 0.000430055 0.000472567 0.000606472 14 1 -0.001190262 -0.000111569 0.000430090 15 1 -0.000398878 0.000184708 -0.000725728 16 1 -0.000878913 0.000991558 -0.000587856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611916 RMS 0.001367089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964902 RMS 0.000736075 Search for a local minimum. Step number 13 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 11 12 13 DE= -3.26D-04 DEPred=-2.26D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.7128D+00 5.8881D-01 Trust test= 1.44D+00 RLast= 1.96D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00316 0.01810 0.02458 0.03107 Eigenvalues --- 0.03239 0.03312 0.04217 0.04578 0.05667 Eigenvalues --- 0.06465 0.06847 0.07264 0.09371 0.10890 Eigenvalues --- 0.12914 0.13625 0.15311 0.15392 0.15986 Eigenvalues --- 0.16010 0.16181 0.16282 0.17970 0.21582 Eigenvalues --- 0.22631 0.23158 0.33833 0.33865 0.34212 Eigenvalues --- 0.36259 0.37128 0.37218 0.37230 0.37231 Eigenvalues --- 0.37243 0.37625 0.39218 0.46533 0.55695 Eigenvalues --- 0.60821 0.63352 RFO step: Lambda=-2.00784894D-04 EMin= 2.15631217D-03 Quartic linear search produced a step of 0.91008. Iteration 1 RMS(Cart)= 0.05170873 RMS(Int)= 0.00091324 Iteration 2 RMS(Cart)= 0.00131317 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48700 -0.00007 0.00118 -0.00068 0.00050 2.48749 R2 2.03142 -0.00058 -0.00034 -0.00031 -0.00065 2.03076 R3 2.02912 -0.00014 0.00023 -0.00020 0.00003 2.02915 R4 2.03552 0.00005 -0.00176 0.00065 -0.00112 2.03441 R5 2.86063 -0.00296 0.00279 -0.00545 -0.00266 2.85797 R6 2.95113 -0.00294 -0.00088 -0.00565 -0.00653 2.94460 R7 2.05073 0.00051 -0.00150 0.00203 0.00053 2.05126 R8 2.04610 0.00015 -0.00083 0.00056 -0.00027 2.04583 R9 2.84743 0.00276 0.01416 0.00402 0.01817 2.86560 R10 2.05124 0.00006 -0.00017 -0.00040 -0.00057 2.05067 R11 2.04856 0.00025 -0.00002 -0.00023 -0.00026 2.04830 R12 2.48820 -0.00031 -0.00054 -0.00040 -0.00094 2.48726 R13 2.02929 0.00060 -0.00011 0.00066 0.00055 2.02984 R14 2.02891 -0.00021 0.00006 -0.00024 -0.00018 2.02873 R15 2.03103 0.00033 0.00001 0.00021 0.00022 2.03126 A1 2.12857 -0.00045 0.00010 -0.00198 -0.00189 2.12668 A2 2.12326 0.00046 0.00134 0.00157 0.00290 2.12616 A3 2.03135 0.00000 -0.00144 0.00044 -0.00101 2.03034 A4 2.08676 0.00060 0.00046 0.00106 0.00151 2.08827 A5 2.18233 -0.00057 -0.00791 -0.00023 -0.00815 2.17418 A6 2.01403 -0.00004 0.00748 -0.00076 0.00670 2.02073 A7 1.94316 0.00017 0.00195 0.00110 0.00303 1.94620 A8 1.91604 -0.00056 -0.00017 -0.00211 -0.00229 1.91374 A9 1.92058 -0.00006 -0.00390 0.00207 -0.00184 1.91875 A10 1.89551 0.00020 0.00303 -0.00104 0.00199 1.89750 A11 1.89090 0.00071 -0.00146 0.00520 0.00374 1.89464 A12 1.89678 -0.00046 0.00062 -0.00534 -0.00474 1.89204 A13 1.94763 -0.00069 -0.00436 -0.00075 -0.00510 1.94253 A14 1.89252 0.00021 0.00455 0.00138 0.00590 1.89843 A15 1.90530 0.00017 0.00390 0.00060 0.00446 1.90975 A16 1.92091 0.00015 -0.00072 -0.00295 -0.00365 1.91725 A17 1.92146 0.00016 -0.00412 -0.00012 -0.00423 1.91723 A18 1.87430 0.00004 0.00116 0.00199 0.00309 1.87739 A19 2.16219 0.00066 -0.00200 0.00161 -0.00039 2.16181 A20 2.02896 0.00000 -0.00287 -0.00101 -0.00388 2.02508 A21 2.09158 -0.00065 0.00485 -0.00055 0.00430 2.09589 A22 2.12675 0.00010 0.00088 -0.00027 0.00060 2.12735 A23 2.12722 -0.00009 -0.00143 0.00043 -0.00101 2.12621 A24 2.02921 -0.00001 0.00058 -0.00018 0.00038 2.02959 D1 3.13975 -0.00009 0.00283 -0.00166 0.00115 3.14091 D2 0.01116 -0.00006 -0.00052 -0.00889 -0.00941 0.00175 D3 -0.00615 0.00019 -0.00434 0.00686 0.00251 -0.00364 D4 -3.13474 0.00023 -0.00769 -0.00037 -0.00805 3.14039 D5 1.99944 0.00030 0.01570 0.01099 0.02670 2.02614 D6 -2.18420 0.00029 0.02063 0.00900 0.02963 -2.15457 D7 -0.09735 -0.00066 0.01886 0.00238 0.02126 -0.07610 D8 -1.12964 0.00033 0.01253 0.00402 0.01654 -1.11310 D9 0.96991 0.00032 0.01745 0.00202 0.01946 0.98937 D10 3.05676 -0.00063 0.01568 -0.00459 0.01109 3.06785 D11 -1.18191 -0.00020 -0.04568 0.00364 -0.04204 -1.22395 D12 0.93661 -0.00031 -0.04629 0.00041 -0.04591 0.89070 D13 2.97345 -0.00006 -0.04030 0.00387 -0.03640 2.93705 D14 2.98967 0.00026 -0.04867 0.00626 -0.04241 2.94725 D15 -1.17501 0.00015 -0.04928 0.00303 -0.04628 -1.22128 D16 0.86184 0.00040 -0.04328 0.00649 -0.03677 0.82507 D17 0.93233 0.00030 -0.05027 0.01031 -0.03995 0.89237 D18 3.05084 0.00018 -0.05088 0.00708 -0.04382 3.00702 D19 -1.19550 0.00044 -0.04488 0.01054 -0.03431 -1.22981 D20 -1.59819 -0.00090 -0.03925 -0.02303 -0.06228 -1.66047 D21 1.51114 -0.00082 -0.03974 -0.02124 -0.06099 1.45016 D22 2.58304 -0.00081 -0.04163 -0.02229 -0.06393 2.51911 D23 -0.59082 -0.00073 -0.04213 -0.02050 -0.06263 -0.65345 D24 0.52028 -0.00104 -0.04009 -0.02286 -0.06293 0.45735 D25 -2.65357 -0.00096 -0.04058 -0.02107 -0.06163 -2.71520 D26 3.10751 0.00012 -0.00577 0.00992 0.00414 3.11165 D27 -0.03575 -0.00009 0.00122 -0.00444 -0.00322 -0.03897 D28 -0.00073 0.00003 -0.00513 0.00807 0.00294 0.00221 D29 3.13920 -0.00018 0.00187 -0.00628 -0.00442 3.13478 Item Value Threshold Converged? Maximum Force 0.002965 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.172568 0.001800 NO RMS Displacement 0.051374 0.001200 NO Predicted change in Energy=-1.906563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.751938 -0.282632 -0.298983 2 6 0 -6.014819 0.797533 -0.148618 3 1 0 -7.544818 -0.527662 0.383762 4 1 0 -6.595613 -0.966022 -1.112334 5 1 0 -5.228993 1.008410 -0.853596 6 6 0 -6.181313 1.801163 0.970435 7 6 0 -4.922061 1.849036 1.886967 8 6 0 -4.792142 0.582734 2.711041 9 6 0 -5.241056 0.459629 3.942180 10 1 0 -5.155954 -0.461228 4.487437 11 1 0 -5.706107 1.278494 4.460436 12 1 0 -4.326320 -0.252353 2.221732 13 1 0 -4.041985 1.975757 1.264878 14 1 0 -4.985978 2.709845 2.542553 15 1 0 -6.346011 2.789479 0.552855 16 1 0 -7.038990 1.539010 1.576822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316325 0.000000 3 H 1.074634 2.092957 0.000000 4 H 1.073778 2.091936 1.825226 0.000000 5 H 2.072135 1.076562 3.041976 2.415156 0.000000 6 C 2.505840 1.512373 2.761659 3.488106 2.205099 7 C 3.559611 2.538382 3.845410 4.440848 2.882975 8 C 3.694578 3.117487 3.771795 4.502150 3.616445 9 C 4.563023 4.177022 4.352517 5.423598 4.827087 10 H 5.048651 4.880075 4.748814 5.803867 5.540018 11 H 5.116927 4.644351 4.823104 6.073288 5.342239 12 H 3.498363 3.093840 3.716539 4.095731 3.444123 13 H 3.858733 2.697824 4.394692 4.563575 2.613939 14 H 4.488636 3.458013 4.657198 5.427810 3.806280 15 H 3.213762 2.137662 3.531169 4.115694 2.529435 16 H 2.630479 2.139125 2.439342 3.701801 3.076452 6 7 8 9 10 6 C 0.000000 7 C 1.558216 0.000000 8 C 2.538519 1.516410 0.000000 9 C 3.393386 2.501222 1.316200 0.000000 10 H 4.305703 3.486326 2.092319 1.073557 0.000000 11 H 3.560774 2.750089 2.092796 1.074896 1.824837 12 H 3.037050 2.209708 1.074143 2.074512 2.421846 13 H 2.166542 1.085167 2.143510 3.302175 4.191027 14 H 2.173956 1.083915 2.142560 2.662234 3.723865 15 H 1.085479 2.166084 3.455720 4.258714 5.240636 16 H 1.082607 2.161872 2.692442 3.161099 4.002306 11 12 13 14 15 11 H 0.000000 12 H 3.042876 0.000000 13 H 3.669750 2.441493 0.000000 14 H 2.499125 3.051670 1.749990 0.000000 15 H 4.238129 4.014603 2.545124 2.411417 0.000000 16 H 3.187424 3.314131 3.044683 2.553105 1.758523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.196512 -1.005179 -0.087862 2 6 0 1.683765 0.165027 0.229029 3 1 0 1.869698 -1.551879 -0.953397 4 1 0 2.966372 -1.464711 0.503023 5 1 0 2.037242 0.681812 1.104799 6 6 0 0.600760 0.868865 -0.557727 7 6 0 -0.703747 1.025592 0.279971 8 6 0 -1.385696 -0.311995 0.492817 9 6 0 -2.356829 -0.769496 -0.268745 10 1 0 -2.799237 -1.733918 -0.105375 11 1 0 -2.756567 -0.194338 -1.084099 12 1 0 -1.011458 -0.908039 1.304273 13 1 0 -0.452191 1.467628 1.238570 14 1 0 -1.378140 1.705970 -0.227130 15 1 0 0.945997 1.854844 -0.852551 16 1 0 0.369692 0.305742 -1.453014 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4018538 2.0447974 1.7531920 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 218.3851526467 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005054 -0.001775 0.001080 Ang= -0.63 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=4723043. 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) = -231.691351078 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000102611 -0.000381181 -0.000446503 2 6 -0.002096340 0.000862641 0.001385969 3 1 0.000210729 0.000199415 -0.000127254 4 1 0.000164052 -0.000073525 0.000294588 5 1 0.000439648 0.000541087 0.000164120 6 6 0.003588768 -0.002883763 0.000483413 7 6 -0.000689045 -0.002044411 0.000332122 8 6 -0.000431263 0.002924887 -0.001901539 9 6 0.001551909 -0.000172637 0.000459628 10 1 -0.000133697 0.000061388 -0.000081813 11 1 -0.000176188 0.000054800 0.000100190 12 1 -0.001074158 -0.000933764 -0.000307002 13 1 0.000382406 0.000717527 0.000301246 14 1 -0.001088891 -0.000109312 0.000379916 15 1 -0.000027363 0.000268146 -0.000810844 16 1 -0.000723178 0.000968700 -0.000226237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588768 RMS 0.001078929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578586 RMS 0.000591348 Search for a local minimum. Step number 14 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 12 13 14 DE= -2.65D-04 DEPred=-1.91D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 4.7128D+00 6.1711D-01 Trust test= 1.39D+00 RLast= 2.06D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00285 0.01488 0.01991 0.03079 Eigenvalues --- 0.03245 0.03323 0.04220 0.04582 0.05550 Eigenvalues --- 0.06324 0.06848 0.07263 0.09347 0.11020 Eigenvalues --- 0.12965 0.13610 0.15325 0.15526 0.16004 Eigenvalues --- 0.16015 0.16207 0.16250 0.17991 0.21799 Eigenvalues --- 0.22542 0.23605 0.33848 0.33866 0.34249 Eigenvalues --- 0.36252 0.37093 0.37225 0.37229 0.37236 Eigenvalues --- 0.37243 0.37491 0.40299 0.47977 0.60753 Eigenvalues --- 0.63259 0.65635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.33697625D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57373 -0.57373 Iteration 1 RMS(Cart)= 0.03959613 RMS(Int)= 0.00071902 Iteration 2 RMS(Cart)= 0.00100810 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48749 -0.00003 0.00028 0.00030 0.00059 2.48808 R2 2.03076 -0.00028 -0.00037 -0.00036 -0.00074 2.03003 R3 2.02915 -0.00015 0.00002 -0.00020 -0.00018 2.02897 R4 2.03441 0.00032 -0.00064 0.00024 -0.00041 2.03400 R5 2.85797 -0.00183 -0.00153 -0.00083 -0.00236 2.85561 R6 2.94460 -0.00175 -0.00375 -0.00428 -0.00802 2.93658 R7 2.05126 0.00056 0.00030 0.00072 0.00102 2.05228 R8 2.04583 0.00021 -0.00015 0.00025 0.00009 2.04592 R9 2.86560 -0.00258 0.01043 -0.00024 0.01018 2.87578 R10 2.05067 0.00022 -0.00033 0.00048 0.00015 2.05082 R11 2.04830 0.00021 -0.00015 0.00025 0.00010 2.04840 R12 2.48726 0.00003 -0.00054 0.00009 -0.00045 2.48681 R13 2.02984 0.00040 0.00031 0.00043 0.00075 2.03058 R14 2.02873 -0.00010 -0.00010 -0.00002 -0.00012 2.02861 R15 2.03126 0.00017 0.00013 0.00010 0.00022 2.03148 A1 2.12668 -0.00020 -0.00108 -0.00033 -0.00141 2.12527 A2 2.12616 0.00012 0.00166 0.00026 0.00192 2.12809 A3 2.03034 0.00008 -0.00058 0.00006 -0.00052 2.02982 A4 2.08827 0.00009 0.00087 0.00013 0.00099 2.08926 A5 2.17418 0.00111 -0.00467 0.00216 -0.00252 2.17165 A6 2.02073 -0.00120 0.00384 -0.00230 0.00153 2.02226 A7 1.94620 0.00003 0.00174 0.00124 0.00298 1.94917 A8 1.91374 -0.00036 -0.00131 -0.00308 -0.00441 1.90934 A9 1.91875 0.00004 -0.00106 0.00138 0.00029 1.91904 A10 1.89750 0.00014 0.00114 0.00066 0.00181 1.89931 A11 1.89464 0.00044 0.00215 0.00217 0.00431 1.89895 A12 1.89204 -0.00029 -0.00272 -0.00244 -0.00517 1.88687 A13 1.94253 -0.00017 -0.00293 -0.00037 -0.00329 1.93924 A14 1.89843 -0.00016 0.00339 -0.00078 0.00259 1.90101 A15 1.90975 0.00006 0.00256 0.00128 0.00381 1.91356 A16 1.91725 0.00006 -0.00210 -0.00023 -0.00231 1.91494 A17 1.91723 0.00014 -0.00243 -0.00053 -0.00295 1.91428 A18 1.87739 0.00007 0.00177 0.00067 0.00240 1.87979 A19 2.16181 0.00059 -0.00022 0.00184 0.00162 2.16343 A20 2.02508 0.00009 -0.00223 -0.00053 -0.00276 2.02232 A21 2.09589 -0.00069 0.00247 -0.00133 0.00114 2.09703 A22 2.12735 -0.00002 0.00034 -0.00008 0.00025 2.12760 A23 2.12621 0.00008 -0.00058 0.00033 -0.00026 2.12595 A24 2.02959 -0.00006 0.00022 -0.00015 0.00005 2.02964 D1 3.14091 -0.00009 0.00066 -0.00022 0.00044 3.14135 D2 0.00175 0.00016 -0.00540 0.00793 0.00254 0.00429 D3 -0.00364 0.00014 0.00144 -0.00452 -0.00309 -0.00673 D4 3.14039 0.00039 -0.00462 0.00363 -0.00099 3.13940 D5 2.02614 0.00004 0.01532 -0.00743 0.00790 2.03404 D6 -2.15457 -0.00001 0.01700 -0.00785 0.00914 -2.14543 D7 -0.07610 -0.00056 0.01220 -0.01190 0.00031 -0.07579 D8 -1.11310 0.00029 0.00949 0.00044 0.00992 -1.10318 D9 0.98937 0.00024 0.01117 0.00002 0.01117 1.00054 D10 3.06785 -0.00031 0.00636 -0.00403 0.00233 3.07018 D11 -1.22395 0.00012 -0.02412 -0.00008 -0.02420 -1.24815 D12 0.89070 -0.00001 -0.02634 -0.00111 -0.02746 0.86324 D13 2.93705 0.00001 -0.02089 -0.00003 -0.02091 2.91614 D14 2.94725 0.00047 -0.02433 0.00254 -0.02180 2.92546 D15 -1.22128 0.00033 -0.02655 0.00151 -0.02505 -1.24634 D16 0.82507 0.00036 -0.02110 0.00258 -0.01850 0.80657 D17 0.89237 0.00049 -0.02292 0.00387 -0.01905 0.87333 D18 3.00702 0.00036 -0.02514 0.00284 -0.02230 2.98472 D19 -1.22981 0.00038 -0.01969 0.00392 -0.01575 -1.24556 D20 -1.66047 -0.00090 -0.03573 -0.02601 -0.06174 -1.72221 D21 1.45016 -0.00092 -0.03499 -0.02678 -0.06177 1.38839 D22 2.51911 -0.00064 -0.03668 -0.02464 -0.06132 2.45779 D23 -0.65345 -0.00066 -0.03593 -0.02541 -0.06135 -0.71480 D24 0.45735 -0.00084 -0.03610 -0.02500 -0.06110 0.39626 D25 -2.71520 -0.00087 -0.03536 -0.02577 -0.06113 -2.77633 D26 3.11165 -0.00012 0.00238 -0.00752 -0.00514 3.10651 D27 -0.03897 0.00009 -0.00185 0.00619 0.00435 -0.03462 D28 0.00221 -0.00011 0.00169 -0.00673 -0.00504 -0.00283 D29 3.13478 0.00010 -0.00253 0.00698 0.00444 3.13922 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.155432 0.001800 NO RMS Displacement 0.039380 0.001200 NO Predicted change in Energy=-1.231283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.743395 -0.277966 -0.329061 2 6 0 -6.009903 0.802549 -0.161702 3 1 0 -7.539939 -0.530960 0.345858 4 1 0 -6.583178 -0.951577 -1.149657 5 1 0 -5.219768 1.024000 -0.858244 6 6 0 -6.187618 1.789045 0.969115 7 6 0 -4.935443 1.840741 1.887923 8 6 0 -4.815830 0.574265 2.723149 9 6 0 -5.211124 0.479128 3.974729 10 1 0 -5.139983 -0.440580 4.523785 11 1 0 -5.623855 1.318899 4.503967 12 1 0 -4.405020 -0.281917 2.220336 13 1 0 -4.050533 1.957130 1.270548 14 1 0 -4.997882 2.703925 2.540611 15 1 0 -6.362800 2.779494 0.559524 16 1 0 -7.047827 1.515018 1.566688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316637 0.000000 3 H 1.074246 2.092098 0.000000 4 H 1.073684 2.093241 1.824520 0.000000 5 H 2.072821 1.076347 3.041538 2.417997 0.000000 6 C 2.503334 1.511126 2.756745 3.486641 2.204828 7 C 3.559864 2.536389 3.845300 4.442855 2.879122 8 C 3.709150 3.130542 3.780715 4.522205 3.632052 9 C 4.630729 4.225246 4.428584 5.494431 4.863598 10 H 5.113462 4.925030 4.819028 5.876382 5.578315 11 H 5.211670 4.710001 4.937937 6.167562 5.385495 12 H 3.459399 3.070150 3.661066 4.068128 3.441931 13 H 3.847845 2.687662 4.384244 4.553269 2.601845 14 H 4.491492 3.455707 4.662989 5.430831 3.797841 15 H 3.206633 2.133779 3.520002 4.109836 2.529496 16 H 2.627039 2.138277 2.432822 3.698447 3.076230 6 7 8 9 10 6 C 0.000000 7 C 1.553970 0.000000 8 C 2.536559 1.521799 0.000000 9 C 3.420985 2.506939 1.315963 0.000000 10 H 4.324864 3.491995 2.092194 1.073494 0.000000 11 H 3.610269 2.754980 2.092533 1.075014 1.824910 12 H 3.005344 2.213035 1.074539 2.075304 2.423060 13 H 2.164774 1.085248 2.146636 3.293031 4.185626 14 H 2.173034 1.083967 2.145207 2.655538 3.720361 15 H 1.086022 2.164082 3.455058 4.275706 5.251621 16 H 1.082656 2.161355 2.684070 3.200813 4.025998 11 12 13 14 15 11 H 0.000000 12 H 3.043541 0.000000 13 H 3.652078 2.457863 0.000000 14 H 2.482922 3.060933 1.751637 0.000000 15 H 4.270597 3.995427 2.555076 2.406952 0.000000 16 H 3.270132 3.262002 3.044163 2.562089 1.755716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218920 -0.995831 -0.094605 2 6 0 1.695081 0.167333 0.231239 3 1 0 1.896794 -1.537385 -0.964638 4 1 0 2.994847 -1.452944 0.490017 5 1 0 2.042797 0.681318 1.110691 6 6 0 0.604736 0.862394 -0.550771 7 6 0 -0.695903 1.011979 0.286359 8 6 0 -1.386089 -0.331608 0.471533 9 6 0 -2.402032 -0.742644 -0.256937 10 1 0 -2.844224 -1.711014 -0.118686 11 1 0 -2.834969 -0.126680 -1.024277 12 1 0 -0.975393 -0.968653 1.233200 13 1 0 -0.444476 1.431082 1.255328 14 1 0 -1.369295 1.703345 -0.207140 15 1 0 0.946526 1.849866 -0.846611 16 1 0 0.379118 0.301331 -1.448795 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5545005 2.0086312 1.7301344 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 218.1237718409 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= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005659 -0.001322 0.000919 Ang= -0.67 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=4722974. 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) = -231.691541052 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0019 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 0.000280221 0.000011717 -0.000810375 2 6 -0.002246306 -0.000681646 0.001491992 3 1 0.000014719 0.000017912 0.000106785 4 1 0.000316654 -0.000041112 0.000224853 5 1 0.000460443 0.000629498 0.000056904 6 6 0.001725243 -0.001130333 -0.000882336 7 6 0.000483924 -0.004945473 0.003406447 8 6 0.000086633 0.004927367 -0.003743798 9 6 0.000570524 0.000022056 0.000242931 10 1 0.000182537 0.000075178 0.000019941 11 1 0.000081331 -0.000016249 0.000147068 12 1 -0.001129396 -0.000621728 -0.000201168 13 1 0.000353537 0.000866379 0.000299937 14 1 -0.000986883 -0.000129531 0.000209219 15 1 0.000303949 0.000285838 -0.000590761 16 1 -0.000497129 0.000730127 0.000022360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945473 RMS 0.001401919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005607196 RMS 0.000802186 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.90D-04 DEPred=-1.23D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.7128D+00 4.9990D-01 Trust test= 1.54D+00 RLast= 1.67D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00253 0.00829 0.01936 0.03061 Eigenvalues --- 0.03245 0.03428 0.04256 0.04577 0.05434 Eigenvalues --- 0.06321 0.06829 0.07286 0.09396 0.11032 Eigenvalues --- 0.12966 0.13597 0.15331 0.15559 0.16007 Eigenvalues --- 0.16030 0.16084 0.16268 0.17975 0.21926 Eigenvalues --- 0.22440 0.23357 0.33848 0.33866 0.34208 Eigenvalues --- 0.36308 0.37075 0.37224 0.37230 0.37239 Eigenvalues --- 0.37245 0.37402 0.40712 0.45122 0.60766 Eigenvalues --- 0.63318 0.89959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-7.19794365D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05563 -0.95477 -0.10086 Iteration 1 RMS(Cart)= 0.05957500 RMS(Int)= 0.00176282 Iteration 2 RMS(Cart)= 0.00254865 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00001489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48808 -0.00027 0.00067 -0.00032 0.00035 2.48843 R2 2.03003 0.00005 -0.00084 0.00031 -0.00053 2.02950 R3 2.02897 -0.00010 -0.00018 -0.00002 -0.00020 2.02877 R4 2.03400 0.00043 -0.00054 0.00045 -0.00009 2.03391 R5 2.85561 -0.00090 -0.00276 -0.00083 -0.00359 2.85203 R6 2.93658 -0.00006 -0.00913 -0.00249 -0.01162 2.92496 R7 2.05228 0.00043 0.00114 0.00037 0.00151 2.05379 R8 2.04592 0.00022 0.00007 0.00036 0.00043 2.04635 R9 2.87578 -0.00561 0.01258 -0.00139 0.01120 2.88698 R10 2.05082 0.00021 0.00010 0.00033 0.00043 2.05125 R11 2.04840 0.00008 0.00008 -0.00009 -0.00001 2.04840 R12 2.48681 0.00013 -0.00057 -0.00013 -0.00069 2.48612 R13 2.03058 0.00016 0.00084 0.00011 0.00095 2.03154 R14 2.02861 -0.00004 -0.00015 -0.00002 -0.00017 2.02844 R15 2.03148 0.00003 0.00026 -0.00007 0.00019 2.03167 A1 2.12527 -0.00001 -0.00168 0.00008 -0.00161 2.12366 A2 2.12809 -0.00014 0.00232 -0.00040 0.00192 2.13000 A3 2.02982 0.00015 -0.00065 0.00035 -0.00030 2.02951 A4 2.08926 -0.00020 0.00119 0.00017 0.00136 2.09062 A5 2.17165 0.00172 -0.00349 0.00160 -0.00189 2.16976 A6 2.02226 -0.00152 0.00229 -0.00175 0.00054 2.02281 A7 1.94917 -0.00024 0.00345 0.00039 0.00382 1.95299 A8 1.90934 0.00003 -0.00488 -0.00073 -0.00562 1.90372 A9 1.91904 0.00007 0.00013 0.00022 0.00027 1.91931 A10 1.89931 -0.00001 0.00211 -0.00066 0.00146 1.90077 A11 1.89895 0.00029 0.00493 0.00197 0.00687 1.90583 A12 1.88687 -0.00013 -0.00594 -0.00123 -0.00719 1.87968 A13 1.93924 0.00023 -0.00399 0.00126 -0.00272 1.93651 A14 1.90101 -0.00024 0.00333 0.00021 0.00351 1.90453 A15 1.91356 -0.00012 0.00447 0.00027 0.00472 1.91828 A16 1.91494 -0.00008 -0.00281 -0.00095 -0.00376 1.91118 A17 1.91428 0.00015 -0.00354 -0.00041 -0.00394 1.91034 A18 1.87979 0.00005 0.00285 -0.00043 0.00237 1.88216 A19 2.16343 0.00031 0.00167 0.00128 0.00295 2.16638 A20 2.02232 0.00013 -0.00331 -0.00107 -0.00437 2.01795 A21 2.09703 -0.00044 0.00164 -0.00019 0.00145 2.09847 A22 2.12760 -0.00011 0.00032 -0.00047 -0.00016 2.12743 A23 2.12595 0.00018 -0.00038 0.00050 0.00011 2.12606 A24 2.02964 -0.00007 0.00009 -0.00002 0.00005 2.02968 D1 3.14135 -0.00014 0.00058 -0.00012 0.00046 -3.14138 D2 0.00429 0.00004 0.00173 -0.00437 -0.00264 0.00165 D3 -0.00673 0.00021 -0.00301 0.00509 0.00208 -0.00465 D4 3.13940 0.00039 -0.00186 0.00083 -0.00102 3.13838 D5 2.03404 -0.00001 0.01103 0.00360 0.01464 2.04868 D6 -2.14543 -0.00016 0.01264 0.00253 0.01515 -2.13027 D7 -0.07579 -0.00026 0.00247 0.00072 0.00320 -0.07259 D8 -1.10318 0.00016 0.01214 -0.00050 0.01165 -1.09153 D9 1.00054 0.00001 0.01375 -0.00158 0.01216 1.01270 D10 3.07018 -0.00010 0.00358 -0.00339 0.00021 3.07039 D11 -1.24815 0.00039 -0.02979 0.01091 -0.01890 -1.26705 D12 0.86324 0.00028 -0.03362 0.01065 -0.02300 0.84024 D13 2.91614 0.00013 -0.02575 0.01041 -0.01533 2.90081 D14 2.92546 0.00052 -0.02729 0.01201 -0.01528 2.91018 D15 -1.24634 0.00040 -0.03111 0.01176 -0.01937 -1.26571 D16 0.80657 0.00025 -0.02324 0.01152 -0.01171 0.79486 D17 0.87333 0.00052 -0.02414 0.01275 -0.01137 0.86196 D18 2.98472 0.00041 -0.02797 0.01250 -0.01546 2.96925 D19 -1.24556 0.00026 -0.02009 0.01226 -0.00780 -1.25336 D20 -1.72221 -0.00082 -0.07146 -0.03267 -0.10413 -1.82634 D21 1.38839 -0.00084 -0.07136 -0.03167 -0.10303 1.28535 D22 2.45779 -0.00062 -0.07118 -0.03312 -0.10431 2.35348 D23 -0.71480 -0.00064 -0.07108 -0.03212 -0.10321 -0.81800 D24 0.39626 -0.00072 -0.07084 -0.03178 -0.10262 0.29364 D25 -2.77633 -0.00074 -0.07074 -0.03078 -0.10152 -2.87785 D26 3.10651 0.00016 -0.00501 0.00894 0.00393 3.11044 D27 -0.03462 -0.00011 0.00426 -0.00548 -0.00121 -0.03583 D28 -0.00283 0.00017 -0.00503 0.00791 0.00288 0.00005 D29 3.13922 -0.00009 0.00424 -0.00650 -0.00226 3.13696 Item Value Threshold Converged? Maximum Force 0.005607 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.259406 0.001800 NO RMS Displacement 0.059129 0.001200 NO Predicted change in Energy=-1.775119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.732850 -0.271973 -0.369550 2 6 0 -5.999253 0.804345 -0.176175 3 1 0 -7.540357 -0.530039 0.289794 4 1 0 -6.561734 -0.937172 -1.194654 5 1 0 -5.197338 1.034056 -0.856312 6 6 0 -6.196739 1.775451 0.962122 7 6 0 -4.961810 1.831984 1.893522 8 6 0 -4.856576 0.563827 2.738888 9 6 0 -5.164219 0.500836 4.016457 10 1 0 -5.103418 -0.416910 4.569845 11 1 0 -5.486584 1.367350 4.565186 12 1 0 -4.532913 -0.317916 2.215925 13 1 0 -4.066050 1.940657 1.290147 14 1 0 -5.030110 2.695573 2.545081 15 1 0 -6.376992 2.767174 0.555710 16 1 0 -7.067153 1.493953 1.541583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316821 0.000000 3 H 1.073965 2.091102 0.000000 4 H 1.073577 2.094413 1.824019 0.000000 5 H 2.073752 1.076300 3.041330 2.421114 0.000000 6 C 2.500541 1.509227 2.751838 3.484713 2.203445 7 C 3.561560 2.532978 3.847077 4.445764 2.872934 8 C 3.725768 3.140247 3.794375 4.542391 3.641799 9 C 4.721747 4.285739 4.538364 5.583601 4.901969 10 H 5.203237 4.981836 4.926490 5.968820 5.617589 11 H 5.347165 4.802115 5.108526 6.296231 5.439429 12 H 3.395071 3.021881 3.577666 4.016422 3.421685 13 H 3.842153 2.679287 4.379024 4.548030 2.590178 14 H 4.494521 3.452711 4.668215 5.433997 3.789205 15 H 3.196741 2.128624 3.506528 4.101230 2.527664 16 H 2.623486 2.136974 2.426404 3.694971 3.075323 6 7 8 9 10 6 C 0.000000 7 C 1.547822 0.000000 8 C 2.533963 1.527724 0.000000 9 C 3.466944 2.513916 1.315597 0.000000 10 H 4.360902 3.498612 2.091694 1.073403 0.000000 11 H 3.694988 2.762075 2.092349 1.075113 1.824944 12 H 2.953392 2.215845 1.075044 2.076251 2.424091 13 H 2.162112 1.085476 2.149289 3.272893 4.170213 14 H 2.171038 1.083964 2.147561 2.645714 3.713839 15 H 1.086820 2.160338 3.454370 4.310902 5.279552 16 H 1.082883 2.161156 2.680545 3.276040 4.083874 11 12 13 14 15 11 H 0.000000 12 H 3.044443 0.000000 13 H 3.615588 2.485192 0.000000 14 H 2.460360 3.071916 1.753332 0.000000 15 H 4.339151 3.959131 2.561832 2.403500 0.000000 16 H 3.414148 3.187472 3.044566 2.569133 1.751959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249955 -0.981520 -0.105429 2 6 0 1.705824 0.166343 0.241488 3 1 0 1.941639 -1.507433 -0.989599 4 1 0 3.027387 -1.441668 0.474597 5 1 0 2.038346 0.667531 1.134046 6 6 0 0.614485 0.860257 -0.536476 7 6 0 -0.688189 0.992432 0.288946 8 6 0 -1.384142 -0.360055 0.431664 9 6 0 -2.462126 -0.709538 -0.236622 10 1 0 -2.906007 -1.680926 -0.129057 11 1 0 -2.949830 -0.035888 -0.917950 12 1 0 -0.919365 -1.052728 1.109828 13 1 0 -0.447514 1.381784 1.273192 14 1 0 -1.359635 1.695091 -0.191064 15 1 0 0.955276 1.853129 -0.817979 16 1 0 0.404856 0.313590 -1.447435 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7737043 1.9634555 1.6986921 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 217.8120824007 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009289 -0.001156 0.000896 Ang= -1.08 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=4722946. 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) = -231.691780458 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000684587 -0.000014236 -0.000837105 2 6 -0.002389943 -0.001930548 0.000910777 3 1 -0.000223882 -0.000106626 0.000200192 4 1 0.000347798 0.000066939 0.000077639 5 1 0.000488054 0.000526094 0.000054094 6 6 -0.000979194 0.001088592 -0.002536317 7 6 0.002175309 -0.008228907 0.007315032 8 6 0.000318956 0.007003201 -0.005985193 9 6 0.000651026 0.000560386 0.000512817 10 1 0.000096639 -0.000049595 0.000012807 11 1 -0.000099225 -0.000221854 0.000033321 12 1 -0.001101253 -0.000233778 -0.000034333 13 1 0.000252188 0.000993763 0.000180791 14 1 -0.000805942 -0.000055953 0.000002968 15 1 0.000668883 0.000228969 -0.000313255 16 1 -0.000084002 0.000373553 0.000405765 ------------------------------------------------------------------- Cartesian Forces: Max 0.008228907 RMS 0.002220542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008889948 RMS 0.001212252 Search for a local minimum. Step number 16 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 14 15 16 DE= -2.39D-04 DEPred=-1.78D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 4.7128D+00 7.7913D-01 Trust test= 1.35D+00 RLast= 2.60D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00229 0.00617 0.01921 0.03053 Eigenvalues --- 0.03252 0.03433 0.04250 0.04571 0.05403 Eigenvalues --- 0.06366 0.06829 0.07287 0.09478 0.11053 Eigenvalues --- 0.12978 0.13587 0.15340 0.15542 0.16001 Eigenvalues --- 0.16011 0.16055 0.16270 0.17971 0.21913 Eigenvalues --- 0.22406 0.23222 0.33860 0.33866 0.34187 Eigenvalues --- 0.36378 0.37060 0.37223 0.37230 0.37239 Eigenvalues --- 0.37251 0.37374 0.40819 0.44160 0.60782 Eigenvalues --- 0.63326 1.08991 RFO step: Lambda=-1.94774198D-04 EMin= 2.08575770D-03 Quartic linear search produced a step of 0.63221. Iteration 1 RMS(Cart)= 0.04635774 RMS(Int)= 0.00118850 Iteration 2 RMS(Cart)= 0.00171485 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48843 -0.00032 0.00022 -0.00011 0.00011 2.48854 R2 2.02950 0.00032 -0.00034 -0.00015 -0.00049 2.02901 R3 2.02877 -0.00005 -0.00013 -0.00008 -0.00021 2.02856 R4 2.03391 0.00044 -0.00006 0.00031 0.00025 2.03417 R5 2.85203 0.00049 -0.00227 0.00014 -0.00212 2.84990 R6 2.92496 0.00240 -0.00735 -0.00014 -0.00749 2.91747 R7 2.05379 0.00022 0.00095 0.00019 0.00114 2.05493 R8 2.04635 0.00019 0.00027 0.00032 0.00059 2.04695 R9 2.88698 -0.00889 0.00708 -0.00486 0.00222 2.88920 R10 2.05125 0.00021 0.00027 0.00050 0.00077 2.05203 R11 2.04840 0.00001 0.00000 0.00029 0.00029 2.04869 R12 2.48612 0.00038 -0.00044 0.00028 -0.00016 2.48596 R13 2.03154 -0.00012 0.00060 0.00017 0.00077 2.03231 R14 2.02844 0.00005 -0.00011 0.00002 -0.00009 2.02835 R15 2.03167 -0.00013 0.00012 -0.00004 0.00008 2.03175 A1 2.12366 0.00021 -0.00102 0.00014 -0.00088 2.12278 A2 2.13000 -0.00039 0.00121 -0.00043 0.00078 2.13078 A3 2.02951 0.00018 -0.00019 0.00028 0.00009 2.02960 A4 2.09062 -0.00057 0.00086 -0.00036 0.00050 2.09112 A5 2.16976 0.00228 -0.00120 0.00231 0.00111 2.17087 A6 2.02281 -0.00172 0.00034 -0.00196 -0.00162 2.02119 A7 1.95299 -0.00045 0.00241 -0.00050 0.00189 1.95488 A8 1.90372 0.00039 -0.00355 -0.00068 -0.00423 1.89949 A9 1.91931 0.00018 0.00017 0.00129 0.00142 1.92074 A10 1.90077 -0.00014 0.00093 -0.00045 0.00049 1.90126 A11 1.90583 -0.00007 0.00434 0.00025 0.00458 1.91040 A12 1.87968 0.00011 -0.00454 0.00009 -0.00446 1.87522 A13 1.93651 0.00066 -0.00172 0.00145 -0.00027 1.93624 A14 1.90453 -0.00038 0.00222 -0.00116 0.00105 1.90558 A15 1.91828 -0.00033 0.00298 -0.00105 0.00193 1.92021 A16 1.91118 -0.00016 -0.00238 0.00055 -0.00182 1.90936 A17 1.91034 0.00017 -0.00249 0.00099 -0.00150 1.90885 A18 1.88216 0.00003 0.00150 -0.00086 0.00062 1.88278 A19 2.16638 -0.00004 0.00187 0.00145 0.00332 2.16970 A20 2.01795 0.00019 -0.00276 -0.00012 -0.00289 2.01506 A21 2.09847 -0.00016 0.00092 -0.00132 -0.00040 2.09807 A22 2.12743 -0.00017 -0.00010 -0.00023 -0.00035 2.12709 A23 2.12606 0.00025 0.00007 0.00044 0.00049 2.12654 A24 2.02968 -0.00008 0.00003 -0.00016 -0.00015 2.02954 D1 -3.14138 -0.00012 0.00029 -0.00072 -0.00043 3.14137 D2 0.00165 0.00007 -0.00167 0.00426 0.00259 0.00424 D3 -0.00465 0.00010 0.00131 -0.00323 -0.00192 -0.00656 D4 3.13838 0.00029 -0.00065 0.00175 0.00111 3.13949 D5 2.04868 -0.00018 0.00925 -0.00578 0.00348 2.05216 D6 -2.13027 -0.00038 0.00958 -0.00711 0.00246 -2.12781 D7 -0.07259 0.00009 0.00202 -0.00665 -0.00462 -0.07721 D8 -1.09153 0.00000 0.00736 -0.00097 0.00640 -1.08513 D9 1.01270 -0.00020 0.00769 -0.00230 0.00538 1.01808 D10 3.07039 0.00027 0.00013 -0.00184 -0.00171 3.06868 D11 -1.26705 0.00062 -0.01195 0.01170 -0.00026 -1.26731 D12 0.84024 0.00058 -0.01454 0.01255 -0.00200 0.83824 D13 2.90081 0.00020 -0.00969 0.01021 0.00051 2.90132 D14 2.91018 0.00051 -0.00966 0.01317 0.00351 2.91369 D15 -1.26571 0.00047 -0.01225 0.01402 0.00176 -1.26395 D16 0.79486 0.00008 -0.00740 0.01168 0.00428 0.79914 D17 0.86196 0.00049 -0.00719 0.01318 0.00600 0.86796 D18 2.96925 0.00046 -0.00978 0.01402 0.00425 2.97351 D19 -1.25336 0.00007 -0.00493 0.01168 0.00677 -1.24659 D20 -1.82634 -0.00065 -0.06583 -0.02668 -0.09251 -1.91886 D21 1.28535 -0.00069 -0.06514 -0.02631 -0.09145 1.19391 D22 2.35348 -0.00048 -0.06594 -0.02652 -0.09247 2.26102 D23 -0.81800 -0.00053 -0.06525 -0.02615 -0.09140 -0.90940 D24 0.29364 -0.00052 -0.06488 -0.02639 -0.09127 0.20237 D25 -2.87785 -0.00057 -0.06418 -0.02602 -0.09020 -2.96805 D26 3.11044 0.00005 0.00249 -0.00445 -0.00196 3.10848 D27 -0.03583 0.00009 -0.00077 0.00922 0.00846 -0.02737 D28 0.00005 0.00009 0.00182 -0.00486 -0.00304 -0.00300 D29 3.13696 0.00013 -0.00143 0.00881 0.00738 -3.13884 Item Value Threshold Converged? Maximum Force 0.008890 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.213187 0.001800 NO RMS Displacement 0.046188 0.001200 NO Predicted change in Energy=-1.460198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.722552 -0.271439 -0.391632 2 6 0 -5.990720 0.803305 -0.183015 3 1 0 -7.542139 -0.528301 0.252687 4 1 0 -6.538947 -0.935303 -1.214979 5 1 0 -5.175560 1.032934 -0.847464 6 6 0 -6.203958 1.771400 0.953512 7 6 0 -4.986209 1.828751 1.900770 8 6 0 -4.891874 0.558812 2.746873 9 6 0 -5.121716 0.511318 4.041282 10 1 0 -5.073183 -0.408609 4.592163 11 1 0 -5.373770 1.391275 4.605292 12 1 0 -4.644171 -0.338309 2.207970 13 1 0 -4.080634 1.937622 1.311510 14 1 0 -5.064084 2.690773 2.553583 15 1 0 -6.377988 2.762849 0.542133 16 1 0 -7.086592 1.494116 1.516884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316880 0.000000 3 H 1.073708 2.090433 0.000000 4 H 1.073465 2.094817 1.823757 0.000000 5 H 2.074213 1.076434 3.041133 2.422364 0.000000 6 C 2.500309 1.508102 2.751456 3.484367 2.201466 7 C 3.561010 2.530364 3.847681 4.445096 2.867398 8 C 3.727052 3.138707 3.798248 4.543292 3.636555 9 C 4.777668 4.322627 4.614403 5.632898 4.916790 10 H 5.251423 5.011280 4.994109 6.012385 5.628328 11 H 5.436274 4.863560 5.227980 6.375434 5.468112 12 H 3.328974 2.972084 3.501064 3.957671 3.390923 13 H 3.841924 2.677445 4.379944 4.547543 2.584278 14 H 4.494386 3.451110 4.668760 5.433756 3.785232 15 H 3.193359 2.125001 3.502955 4.097521 2.523771 16 H 2.625289 2.137244 2.428145 3.696629 3.074878 6 7 8 9 10 6 C 0.000000 7 C 1.543858 0.000000 8 C 2.531418 1.528900 0.000000 9 C 3.506191 2.517098 1.315514 0.000000 10 H 4.389860 3.500991 2.091380 1.073355 0.000000 11 H 3.764200 2.766953 2.092591 1.075157 1.824857 12 H 2.908173 2.215290 1.075453 2.076282 2.423504 13 H 2.159699 1.085885 2.149301 3.251130 4.153629 14 H 2.169052 1.084118 2.147620 2.639430 3.709724 15 H 1.087423 2.157657 3.453577 4.346453 5.306920 16 H 1.083197 2.161240 2.684112 3.346524 4.139024 11 12 13 14 15 11 H 0.000000 12 H 3.044820 0.000000 13 H 3.580460 2.510194 0.000000 14 H 2.448287 3.077517 1.754182 0.000000 15 H 4.404422 3.924068 2.559449 2.403637 0.000000 16 H 3.533073 3.130624 3.045433 2.568516 1.749840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266156 -0.973967 -0.112489 2 6 0 1.709978 0.162662 0.252084 3 1 0 1.973785 -1.480542 -1.012905 4 1 0 3.038401 -1.442704 0.467382 5 1 0 2.025422 0.645519 1.160959 6 6 0 0.624873 0.867006 -0.523041 7 6 0 -0.684989 0.978560 0.286475 8 6 0 -1.378222 -0.379897 0.393977 9 6 0 -2.501906 -0.689395 -0.216042 10 1 0 -2.939367 -1.666349 -0.136811 11 1 0 -3.030466 0.020896 -0.826020 12 1 0 -0.869846 -1.111905 0.995905 13 1 0 -0.458652 1.347768 1.282268 14 1 0 -1.354690 1.687504 -0.187035 15 1 0 0.968213 1.866760 -0.778189 16 1 0 0.431859 0.343228 -1.451330 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9163677 1.9394755 1.6790460 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 217.6766523189 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= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007934 -0.000374 0.000520 Ang= -0.91 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=4722902. 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) = -231.692000994 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000690155 0.000207812 -0.000897263 2 6 -0.001837896 -0.002680671 0.000624440 3 1 -0.000392578 -0.000240474 0.000326686 4 1 0.000375226 0.000083805 0.000001871 5 1 0.000348411 0.000441966 -0.000022825 6 6 -0.002976952 0.002452825 -0.003699815 7 6 0.003297118 -0.009109130 0.009035798 8 6 0.000468175 0.007210424 -0.006474940 9 6 -0.000336286 0.000718228 0.000342343 10 1 0.000406436 -0.000055222 0.000073152 11 1 0.000182501 -0.000235455 0.000041670 12 1 -0.000814035 0.000124393 0.000099294 13 1 0.000128272 0.000963358 0.000139172 14 1 -0.000592812 -0.000068743 -0.000150790 15 1 0.000837501 0.000141698 0.000003065 16 1 0.000216764 0.000045186 0.000558142 ------------------------------------------------------------------- Cartesian Forces: Max 0.009109130 RMS 0.002563280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009728676 RMS 0.001371300 Search for a local minimum. Step number 17 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 15 16 17 DE= -2.21D-04 DEPred=-1.46D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 4.7128D+00 6.7658D-01 Trust test= 1.51D+00 RLast= 2.26D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00217 0.00469 0.01917 0.03044 Eigenvalues --- 0.03252 0.03533 0.04253 0.04579 0.05396 Eigenvalues --- 0.06413 0.06816 0.07280 0.09559 0.10993 Eigenvalues --- 0.12991 0.13587 0.15344 0.15470 0.15939 Eigenvalues --- 0.16009 0.16062 0.16272 0.17966 0.21769 Eigenvalues --- 0.22424 0.23037 0.33860 0.33866 0.34152 Eigenvalues --- 0.36418 0.37047 0.37221 0.37231 0.37239 Eigenvalues --- 0.37253 0.37357 0.40814 0.43047 0.60791 Eigenvalues --- 0.63326 1.03313 RFO step: Lambda=-2.19385308D-04 EMin= 1.98124969D-03 Quartic linear search produced a step of 1.13824. Iteration 1 RMS(Cart)= 0.06082264 RMS(Int)= 0.00190179 Iteration 2 RMS(Cart)= 0.00280838 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48854 -0.00033 0.00013 -0.00015 -0.00003 2.48851 R2 2.02901 0.00055 -0.00055 0.00055 0.00000 2.02901 R3 2.02856 0.00001 -0.00024 0.00002 -0.00022 2.02834 R4 2.03417 0.00037 0.00029 0.00032 0.00061 2.03478 R5 2.84990 0.00126 -0.00242 0.00028 -0.00213 2.84777 R6 2.91747 0.00405 -0.00853 0.00319 -0.00533 2.91214 R7 2.05493 -0.00001 0.00130 -0.00028 0.00102 2.05595 R8 2.04695 0.00010 0.00068 0.00014 0.00082 2.04777 R9 2.88920 -0.00973 0.00253 -0.00669 -0.00416 2.88505 R10 2.05203 0.00013 0.00088 0.00029 0.00117 2.05320 R11 2.04869 -0.00010 0.00033 0.00001 0.00034 2.04903 R12 2.48596 0.00039 -0.00018 0.00014 -0.00004 2.48592 R13 2.03231 -0.00034 0.00088 -0.00024 0.00064 2.03295 R14 2.02835 0.00010 -0.00011 0.00003 -0.00007 2.02827 R15 2.03175 -0.00021 0.00009 -0.00009 0.00000 2.03175 A1 2.12278 0.00034 -0.00100 0.00066 -0.00034 2.12244 A2 2.13078 -0.00051 0.00089 -0.00097 -0.00008 2.13070 A3 2.02960 0.00017 0.00010 0.00032 0.00043 2.03003 A4 2.09112 -0.00068 0.00057 -0.00024 0.00032 2.09144 A5 2.17087 0.00221 0.00127 0.00222 0.00348 2.17436 A6 2.02119 -0.00153 -0.00184 -0.00196 -0.00381 2.01738 A7 1.95488 -0.00048 0.00215 -0.00041 0.00173 1.95661 A8 1.89949 0.00064 -0.00482 0.00124 -0.00358 1.89591 A9 1.92074 0.00015 0.00162 0.00015 0.00174 1.92248 A10 1.90126 -0.00028 0.00056 -0.00158 -0.00102 1.90024 A11 1.91040 -0.00027 0.00521 -0.00085 0.00434 1.91474 A12 1.87522 0.00027 -0.00508 0.00152 -0.00355 1.87167 A13 1.93624 0.00089 -0.00031 0.00297 0.00266 1.93890 A14 1.90558 -0.00041 0.00120 -0.00158 -0.00038 1.90520 A15 1.92021 -0.00043 0.00219 -0.00204 0.00016 1.92036 A16 1.90936 -0.00020 -0.00207 0.00117 -0.00090 1.90846 A17 1.90885 0.00012 -0.00170 0.00088 -0.00082 1.90803 A18 1.88278 0.00001 0.00071 -0.00153 -0.00083 1.88196 A19 2.16970 -0.00035 0.00378 0.00052 0.00430 2.17399 A20 2.01506 0.00023 -0.00329 0.00047 -0.00282 2.01224 A21 2.09807 0.00012 -0.00046 -0.00091 -0.00137 2.09670 A22 2.12709 -0.00019 -0.00039 -0.00031 -0.00072 2.12637 A23 2.12654 0.00025 0.00055 0.00043 0.00096 2.12751 A24 2.02954 -0.00006 -0.00017 -0.00004 -0.00023 2.02931 D1 3.14137 -0.00010 -0.00049 0.00093 0.00043 -3.14138 D2 0.00424 -0.00002 0.00295 -0.00215 0.00080 0.00504 D3 -0.00656 0.00012 -0.00218 0.00416 0.00198 -0.00458 D4 3.13949 0.00020 0.00126 0.00108 0.00235 -3.14135 D5 2.05216 -0.00020 0.00396 0.00064 0.00461 2.05677 D6 -2.12781 -0.00043 0.00280 -0.00076 0.00203 -2.12578 D7 -0.07721 0.00036 -0.00526 0.00190 -0.00336 -0.08057 D8 -1.08513 -0.00013 0.00728 -0.00233 0.00496 -1.08018 D9 1.01808 -0.00035 0.00612 -0.00374 0.00238 1.02046 D10 3.06868 0.00044 -0.00194 -0.00108 -0.00302 3.06566 D11 -1.26731 0.00070 -0.00029 0.02064 0.02034 -1.24697 D12 0.83824 0.00075 -0.00228 0.02294 0.02065 0.85889 D13 2.90132 0.00026 0.00058 0.01893 0.01951 2.92083 D14 2.91369 0.00040 0.00400 0.02041 0.02440 2.93809 D15 -1.26395 0.00044 0.00201 0.02271 0.02472 -1.23923 D16 0.79914 -0.00005 0.00487 0.01870 0.02358 0.82272 D17 0.86796 0.00038 0.00683 0.01996 0.02680 0.89476 D18 2.97351 0.00043 0.00484 0.02227 0.02712 3.00062 D19 -1.24659 -0.00006 0.00771 0.01826 0.02597 -1.22062 D20 -1.91886 -0.00048 -0.10530 -0.01942 -0.12472 -2.04358 D21 1.19391 -0.00046 -0.10409 -0.01602 -0.12011 1.07380 D22 2.26102 -0.00040 -0.10525 -0.02010 -0.12535 2.13567 D23 -0.90940 -0.00038 -0.10403 -0.01670 -0.12074 -1.03014 D24 0.20237 -0.00037 -0.10389 -0.01946 -0.12335 0.07902 D25 -2.96805 -0.00035 -0.10267 -0.01606 -0.11873 -3.08679 D26 3.10848 0.00036 -0.00224 0.01300 0.01077 3.11924 D27 -0.02737 -0.00011 0.00963 -0.00545 0.00418 -0.02319 D28 -0.00300 0.00033 -0.00346 0.00943 0.00596 0.00296 D29 -3.13884 -0.00014 0.00840 -0.00902 -0.00062 -3.13947 Item Value Threshold Converged? Maximum Force 0.009729 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.280198 0.001800 NO RMS Displacement 0.060712 0.001200 NO Predicted change in Energy=-2.124296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.712419 -0.273563 -0.412035 2 6 0 -5.977659 0.795538 -0.185574 3 1 0 -7.553964 -0.519608 0.207729 4 1 0 -6.508404 -0.943682 -1.225301 5 1 0 -5.140015 1.015159 -0.825517 6 6 0 -6.212497 1.772593 0.937450 7 6 0 -5.022564 1.829421 1.915009 8 6 0 -4.939376 0.556500 2.753798 9 6 0 -5.068511 0.515258 4.062288 10 1 0 -5.022211 -0.408482 4.606869 11 1 0 -5.225495 1.404434 4.645971 12 1 0 -4.785149 -0.351271 2.197476 13 1 0 -4.102267 1.948938 1.349975 14 1 0 -5.122338 2.686169 2.572073 15 1 0 -6.365359 2.761820 0.511157 16 1 0 -7.115869 1.511970 1.476200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316865 0.000000 3 H 1.073706 2.090222 0.000000 4 H 1.073351 2.094662 1.823900 0.000000 5 H 2.074662 1.076758 3.041423 2.422679 0.000000 6 C 2.501557 1.506973 2.754307 3.484710 2.198175 7 C 3.562764 2.528551 3.852366 4.445151 2.861346 8 C 3.722256 3.126512 3.804805 4.532728 3.614155 9 C 4.831588 4.353095 4.701707 5.671014 4.913822 10 H 5.297585 5.032897 5.076864 6.042302 5.617067 11 H 5.532635 4.927508 5.368584 6.452235 5.485984 12 H 3.244989 2.901065 3.413761 3.877623 3.336396 13 H 3.854489 2.684276 4.394617 4.559473 2.584885 14 H 4.493692 3.451184 4.666897 5.432959 3.786317 15 H 3.191596 2.121794 3.503229 4.094691 2.517735 16 H 2.629893 2.137823 2.434801 3.700993 3.073877 6 7 8 9 10 6 C 0.000000 7 C 1.541036 0.000000 8 C 2.529593 1.526700 0.000000 9 C 3.557276 2.517924 1.315493 0.000000 10 H 4.431535 3.500616 2.090914 1.073316 0.000000 11 H 3.855236 2.771272 2.093126 1.075157 1.824696 12 H 2.852330 2.211689 1.075792 2.075739 2.421704 13 H 2.157393 1.086506 2.147174 3.216475 4.124450 14 H 2.166808 1.084299 2.145225 2.633722 3.705035 15 H 1.087962 2.154825 3.453448 4.397657 5.350675 16 H 1.083631 2.162233 2.698574 3.445716 4.227603 11 12 13 14 15 11 H 0.000000 12 H 3.044920 0.000000 13 H 3.524446 2.544710 0.000000 14 H 2.440193 3.078971 1.754303 0.000000 15 H 4.498720 3.877121 2.546759 2.407945 0.000000 16 H 3.692225 3.069880 3.047732 2.560047 1.748341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.281625 -0.966618 -0.120661 2 6 0 1.708407 0.152235 0.271416 3 1 0 2.018259 -1.438781 -1.048316 4 1 0 3.038398 -1.454572 0.463530 5 1 0 1.994635 0.601351 1.207245 6 6 0 0.641983 0.883708 -0.502311 7 6 0 -0.686140 0.964452 0.275096 8 6 0 -1.368197 -0.399850 0.340599 9 6 0 -2.540622 -0.674235 -0.189171 10 1 0 -2.970897 -1.655990 -0.134152 11 1 0 -3.121615 0.072002 -0.700580 12 1 0 -0.809896 -1.169109 0.844454 13 1 0 -0.488127 1.316670 1.283674 14 1 0 -1.352034 1.676005 -0.200281 15 1 0 0.991935 1.893305 -0.707027 16 1 0 0.477009 0.400969 -1.458347 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0542253 1.9193802 1.6591429 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 217.5818661934 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= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010135 0.000476 0.000271 Ang= -1.16 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=4722888. 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) = -231.692284875 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690695 0.000257433 -0.000592348 2 6 -0.001019108 -0.002770613 -0.000027804 3 1 -0.000446818 -0.000283599 0.000317180 4 1 0.000274195 0.000130775 -0.000121649 5 1 0.000196489 0.000145780 -0.000057356 6 6 -0.004607759 0.003515954 -0.004344429 7 6 0.003865920 -0.008489243 0.009401080 8 6 0.000248347 0.006090746 -0.006004499 9 6 0.000019119 0.001003068 0.000460851 10 1 0.000193634 -0.000128619 0.000035288 11 1 -0.000062764 -0.000279354 -0.000045971 12 1 -0.000378262 0.000392082 0.000229282 13 1 -0.000037672 0.000711975 0.000048756 14 1 -0.000303228 0.000003432 -0.000325916 15 1 0.000849734 0.000008215 0.000325492 16 1 0.000517479 -0.000308031 0.000702042 ------------------------------------------------------------------- Cartesian Forces: Max 0.009401080 RMS 0.002563096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008825934 RMS 0.001330327 Search for a local minimum. Step number 18 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 16 17 18 DE= -2.84D-04 DEPred=-2.12D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 4.7128D+00 9.2526D-01 Trust test= 1.34D+00 RLast= 3.08D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00223 0.00413 0.01912 0.03039 Eigenvalues --- 0.03255 0.03533 0.04244 0.04581 0.05399 Eigenvalues --- 0.06446 0.06791 0.07262 0.09616 0.10894 Eigenvalues --- 0.13004 0.13607 0.15321 0.15407 0.15900 Eigenvalues --- 0.16009 0.16068 0.16273 0.17965 0.21654 Eigenvalues --- 0.22501 0.22922 0.33862 0.33866 0.34122 Eigenvalues --- 0.36446 0.37021 0.37216 0.37232 0.37238 Eigenvalues --- 0.37254 0.37342 0.40713 0.42098 0.60783 Eigenvalues --- 0.63326 0.88304 RFO step: Lambda=-1.72214068D-04 EMin= 2.12307017D-03 Quartic linear search produced a step of 0.65916. Iteration 1 RMS(Cart)= 0.03734033 RMS(Int)= 0.00059260 Iteration 2 RMS(Cart)= 0.00084216 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48851 -0.00031 -0.00002 -0.00037 -0.00039 2.48813 R2 2.02901 0.00060 0.00000 0.00019 0.00019 2.02919 R3 2.02834 0.00006 -0.00014 0.00004 -0.00010 2.02824 R4 2.03478 0.00022 0.00040 0.00029 0.00069 2.03547 R5 2.84777 0.00195 -0.00141 0.00123 -0.00018 2.84759 R6 2.91214 0.00512 -0.00352 0.00549 0.00198 2.91411 R7 2.05595 -0.00024 0.00067 -0.00055 0.00012 2.05607 R8 2.04777 -0.00001 0.00054 0.00002 0.00056 2.04833 R9 2.88505 -0.00883 -0.00274 -0.00862 -0.01136 2.87368 R10 2.05320 0.00002 0.00077 0.00015 0.00092 2.05412 R11 2.04903 -0.00017 0.00023 0.00011 0.00034 2.04937 R12 2.48592 0.00041 -0.00003 0.00043 0.00040 2.48633 R13 2.03295 -0.00050 0.00042 -0.00039 0.00003 2.03298 R14 2.02827 0.00014 -0.00005 0.00004 -0.00001 2.02827 R15 2.03175 -0.00025 0.00000 -0.00003 -0.00003 2.03172 A1 2.12244 0.00039 -0.00022 0.00068 0.00046 2.12290 A2 2.13070 -0.00052 -0.00005 -0.00106 -0.00111 2.12959 A3 2.03003 0.00013 0.00028 0.00037 0.00065 2.03068 A4 2.09144 -0.00070 0.00021 -0.00079 -0.00058 2.09086 A5 2.17436 0.00167 0.00230 0.00188 0.00417 2.17853 A6 2.01738 -0.00096 -0.00251 -0.00109 -0.00360 2.01378 A7 1.95661 -0.00046 0.00114 -0.00181 -0.00068 1.95593 A8 1.89591 0.00075 -0.00236 0.00208 -0.00028 1.89563 A9 1.92248 0.00018 0.00115 0.00090 0.00204 1.92452 A10 1.90024 -0.00033 -0.00067 -0.00156 -0.00223 1.89801 A11 1.91474 -0.00049 0.00286 -0.00256 0.00030 1.91504 A12 1.87167 0.00040 -0.00234 0.00319 0.00085 1.87252 A13 1.93890 0.00108 0.00176 0.00359 0.00535 1.94425 A14 1.90520 -0.00040 -0.00025 -0.00239 -0.00265 1.90255 A15 1.92036 -0.00057 0.00010 -0.00385 -0.00376 1.91660 A16 1.90846 -0.00025 -0.00059 0.00154 0.00095 1.90941 A17 1.90803 0.00008 -0.00054 0.00252 0.00198 1.91001 A18 1.88196 0.00003 -0.00054 -0.00154 -0.00210 1.87986 A19 2.17399 -0.00071 0.00283 -0.00088 0.00194 2.17594 A20 2.01224 0.00035 -0.00186 0.00246 0.00060 2.01284 A21 2.09670 0.00036 -0.00090 -0.00154 -0.00245 2.09425 A22 2.12637 -0.00016 -0.00048 -0.00021 -0.00071 2.12566 A23 2.12751 0.00020 0.00063 0.00030 0.00091 2.12842 A24 2.02931 -0.00004 -0.00015 -0.00007 -0.00024 2.02907 D1 -3.14138 -0.00007 0.00029 -0.00134 -0.00106 3.14075 D2 0.00504 -0.00006 0.00053 0.00097 0.00150 0.00654 D3 -0.00458 0.00001 0.00130 -0.00131 -0.00001 -0.00460 D4 -3.14135 0.00003 0.00155 0.00099 0.00254 -3.13881 D5 2.05677 -0.00024 0.00304 -0.00424 -0.00120 2.05557 D6 -2.12578 -0.00045 0.00134 -0.00593 -0.00459 -2.13037 D7 -0.08057 0.00058 -0.00222 -0.00035 -0.00257 -0.08314 D8 -1.08018 -0.00022 0.00327 -0.00202 0.00125 -1.07893 D9 1.02046 -0.00043 0.00157 -0.00371 -0.00214 1.01832 D10 3.06566 0.00059 -0.00199 0.00187 -0.00012 3.06554 D11 -1.24697 0.00064 0.01341 0.01772 0.03113 -1.21585 D12 0.85889 0.00076 0.01361 0.02035 0.03395 0.89284 D13 2.92083 0.00022 0.01286 0.01477 0.02764 2.94847 D14 2.93809 0.00022 0.01609 0.01731 0.03339 2.97149 D15 -1.23923 0.00034 0.01629 0.01993 0.03622 -1.20301 D16 0.82272 -0.00020 0.01554 0.01436 0.02990 0.85262 D17 0.89476 0.00021 0.01767 0.01582 0.03349 0.92824 D18 3.00062 0.00032 0.01787 0.01844 0.03631 3.03693 D19 -1.22062 -0.00022 0.01712 0.01287 0.03000 -1.19062 D20 -2.04358 -0.00018 -0.08221 0.00507 -0.07714 -2.12073 D21 1.07380 -0.00013 -0.07917 0.00693 -0.07224 1.00156 D22 2.13567 -0.00021 -0.08263 0.00476 -0.07787 2.05780 D23 -1.03014 -0.00016 -0.07958 0.00662 -0.07297 -1.10310 D24 0.07902 -0.00014 -0.08131 0.00426 -0.07704 0.00197 D25 -3.08679 -0.00009 -0.07826 0.00612 -0.07214 3.12426 D26 3.11924 0.00018 0.00710 -0.00408 0.00302 3.12226 D27 -0.02319 0.00011 0.00276 0.01027 0.01303 -0.01016 D28 0.00296 0.00013 0.00393 -0.00608 -0.00215 0.00082 D29 -3.13947 0.00006 -0.00041 0.00828 0.00787 -3.13160 Item Value Threshold Converged? Maximum Force 0.008826 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.147499 0.001800 NO RMS Displacement 0.037356 0.001200 NO Predicted change in Energy=-1.443554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.708808 -0.278030 -0.415064 2 6 0 -5.970127 0.786617 -0.181667 3 1 0 -7.567551 -0.510533 0.186231 4 1 0 -6.489744 -0.958174 -1.215929 5 1 0 -5.114455 0.991130 -0.803112 6 6 0 -6.217142 1.779610 0.924512 7 6 0 -5.046714 1.833001 1.927140 8 6 0 -4.964551 0.558371 2.752401 9 6 0 -5.033675 0.511079 4.065440 10 1 0 -4.987832 -0.417944 4.600993 11 1 0 -5.147442 1.398596 4.661508 12 1 0 -4.859892 -0.350450 2.186315 13 1 0 -4.117552 1.969256 1.379735 14 1 0 -5.167757 2.683912 2.588498 15 1 0 -6.345105 2.765990 0.483510 16 1 0 -7.135750 1.538764 1.447057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316661 0.000000 3 H 1.073804 2.090385 0.000000 4 H 1.073298 2.093799 1.824309 0.000000 5 H 2.074442 1.077123 3.041623 2.421079 0.000000 6 C 2.504013 1.506878 2.759242 3.485865 2.195974 7 C 3.564397 2.528770 3.857141 4.444308 2.857903 8 C 3.711447 3.109990 3.808333 4.513731 3.584889 9 C 4.848059 4.357841 4.744732 5.672010 4.892829 10 H 5.304918 5.028887 5.114064 6.031929 5.586222 11 H 5.569607 4.950522 5.434133 6.473052 5.479889 12 H 3.192320 2.851821 3.370071 3.821126 3.286535 13 H 3.871201 2.696042 4.413196 4.575435 2.591402 14 H 4.491026 3.452150 4.662014 5.430110 3.790959 15 H 3.194647 2.121552 3.509751 4.096145 2.513966 16 H 2.636382 2.139425 2.444535 3.707224 3.073889 6 7 8 9 10 6 C 0.000000 7 C 1.542082 0.000000 8 C 2.530137 1.520687 0.000000 9 C 3.588202 2.513956 1.315707 0.000000 10 H 4.456115 3.495670 2.090699 1.073313 0.000000 11 H 3.905710 2.770492 2.093828 1.075141 1.824543 12 H 2.823373 2.206702 1.075809 2.074499 2.419007 13 H 2.156727 1.086996 2.142946 3.190388 4.102757 14 H 2.165137 1.084480 2.141514 2.630692 3.701894 15 H 1.088027 2.154149 3.453604 4.431105 5.378967 16 H 1.083928 2.163591 2.716468 3.511522 4.288306 11 12 13 14 15 11 H 0.000000 12 H 3.044410 0.000000 13 H 3.486598 2.565673 0.000000 14 H 2.439226 3.076343 1.753503 0.000000 15 H 4.556296 3.849364 2.529821 2.413267 0.000000 16 H 3.782289 3.048797 3.049487 2.547007 1.749179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284526 -0.965230 -0.126933 2 6 0 1.702235 0.141323 0.285466 3 1 0 2.045153 -1.407774 -1.075569 4 1 0 3.024824 -1.472238 0.462024 5 1 0 1.964319 0.559281 1.242972 6 6 0 0.654992 0.901716 -0.486393 7 6 0 -0.690966 0.957908 0.264111 8 6 0 -1.358853 -0.407539 0.308511 9 6 0 -2.554437 -0.671965 -0.172884 10 1 0 -2.974874 -1.658665 -0.132151 11 1 0 -3.161426 0.084947 -0.636106 12 1 0 -0.774489 -1.191307 0.757500 13 1 0 -0.516420 1.307642 1.278398 14 1 0 -1.352577 1.667656 -0.220269 15 1 0 1.009865 1.918003 -0.644597 16 1 0 0.510647 0.455176 -1.463464 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0893673 1.9169910 1.6525248 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 217.6113414885 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006740 0.000897 -0.000061 Ang= -0.78 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=4722971. 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) = -231.692484015 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000447707 0.000208592 -0.000342597 2 6 -0.000156022 -0.002156969 -0.000305804 3 1 -0.000431586 -0.000257001 0.000251312 4 1 0.000158968 0.000099750 -0.000156883 5 1 -0.000011760 -0.000016563 -0.000092696 6 6 -0.004430541 0.003213372 -0.003836223 7 6 0.003381202 -0.005749859 0.007231155 8 6 0.000178551 0.003806899 -0.004021130 9 6 -0.000920399 0.000853289 0.000343557 10 1 0.000413430 -0.000105026 0.000055542 11 1 0.000262846 -0.000205655 -0.000066671 12 1 0.000025582 0.000477191 0.000188026 13 1 -0.000118829 0.000419895 -0.000013442 14 1 -0.000016117 -0.000022829 -0.000283651 15 1 0.000636558 -0.000096238 0.000485258 16 1 0.000580410 -0.000468847 0.000564248 ------------------------------------------------------------------- Cartesian Forces: Max 0.007231155 RMS 0.001945720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005947650 RMS 0.000997959 Search for a local minimum. Step number 19 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 17 18 19 DE= -1.99D-04 DEPred=-1.44D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 4.7128D+00 6.2773D-01 Trust test= 1.38D+00 RLast= 2.09D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00273 0.00384 0.01911 0.03030 Eigenvalues --- 0.03256 0.03659 0.04223 0.04595 0.05426 Eigenvalues --- 0.06453 0.06761 0.07182 0.09600 0.10603 Eigenvalues --- 0.13015 0.13630 0.15182 0.15395 0.15884 Eigenvalues --- 0.16009 0.16074 0.16274 0.17964 0.21634 Eigenvalues --- 0.22528 0.22758 0.33859 0.33866 0.34077 Eigenvalues --- 0.36475 0.36975 0.37203 0.37231 0.37238 Eigenvalues --- 0.37252 0.37359 0.39886 0.41216 0.60595 Eigenvalues --- 0.62359 0.63339 RFO step: Lambda=-1.04136854D-04 EMin= 2.14193102D-03 Quartic linear search produced a step of 0.69686. Iteration 1 RMS(Cart)= 0.02130717 RMS(Int)= 0.00017000 Iteration 2 RMS(Cart)= 0.00025020 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 -0.00010 -0.00027 0.00007 -0.00020 2.48793 R2 2.02919 0.00054 0.00013 0.00053 0.00066 2.02986 R3 2.02824 0.00009 -0.00007 0.00013 0.00006 2.02830 R4 2.03547 0.00004 0.00048 -0.00004 0.00044 2.03591 R5 2.84759 0.00187 -0.00012 0.00175 0.00162 2.84921 R6 2.91411 0.00465 0.00138 0.00610 0.00748 2.92159 R7 2.05607 -0.00036 0.00008 -0.00085 -0.00077 2.05531 R8 2.04833 -0.00012 0.00039 -0.00035 0.00004 2.04836 R9 2.87368 -0.00595 -0.00792 -0.00537 -0.01329 2.86039 R10 2.05412 -0.00004 0.00064 -0.00006 0.00058 2.05471 R11 2.04937 -0.00019 0.00024 -0.00011 0.00012 2.04949 R12 2.48633 0.00033 0.00028 0.00036 0.00064 2.48696 R13 2.03298 -0.00050 0.00002 -0.00062 -0.00060 2.03239 R14 2.02827 0.00014 0.00000 0.00013 0.00013 2.02840 R15 2.03172 -0.00023 -0.00002 -0.00019 -0.00021 2.03151 A1 2.12290 0.00034 0.00032 0.00088 0.00120 2.12410 A2 2.12959 -0.00040 -0.00077 -0.00089 -0.00167 2.12793 A3 2.03068 0.00005 0.00046 0.00001 0.00046 2.03115 A4 2.09086 -0.00052 -0.00040 -0.00054 -0.00095 2.08992 A5 2.17853 0.00092 0.00291 0.00089 0.00379 2.18232 A6 2.01378 -0.00039 -0.00251 -0.00034 -0.00285 2.01093 A7 1.95593 -0.00015 -0.00047 -0.00047 -0.00094 1.95499 A8 1.89563 0.00060 -0.00020 0.00260 0.00240 1.89802 A9 1.92452 0.00004 0.00142 -0.00071 0.00070 1.92522 A10 1.89801 -0.00036 -0.00155 -0.00143 -0.00299 1.89503 A11 1.91504 -0.00050 0.00021 -0.00309 -0.00288 1.91215 A12 1.87252 0.00040 0.00059 0.00334 0.00392 1.87644 A13 1.94425 0.00086 0.00373 0.00201 0.00574 1.94999 A14 1.90255 -0.00030 -0.00185 -0.00185 -0.00372 1.89883 A15 1.91660 -0.00041 -0.00262 -0.00195 -0.00459 1.91201 A16 1.90941 -0.00015 0.00066 0.00184 0.00251 1.91192 A17 1.91001 -0.00004 0.00138 0.00094 0.00233 1.91234 A18 1.87986 0.00001 -0.00146 -0.00109 -0.00258 1.87728 A19 2.17594 -0.00075 0.00136 -0.00172 -0.00037 2.17557 A20 2.01284 0.00028 0.00042 0.00187 0.00228 2.01512 A21 2.09425 0.00047 -0.00171 -0.00013 -0.00184 2.09241 A22 2.12566 -0.00009 -0.00049 0.00011 -0.00041 2.12526 A23 2.12842 0.00011 0.00064 -0.00001 0.00060 2.12902 A24 2.02907 -0.00001 -0.00017 0.00003 -0.00016 2.02891 D1 3.14075 0.00000 -0.00074 0.00133 0.00060 3.14135 D2 0.00654 -0.00007 0.00104 -0.00006 0.00098 0.00753 D3 -0.00460 -0.00001 -0.00001 0.00100 0.00099 -0.00360 D4 -3.13881 -0.00009 0.00177 -0.00039 0.00138 -3.13742 D5 2.05557 -0.00016 -0.00083 -0.00169 -0.00252 2.05305 D6 -2.13037 -0.00031 -0.00320 -0.00204 -0.00524 -2.13561 D7 -0.08314 0.00056 -0.00179 0.00312 0.00133 -0.08181 D8 -1.07893 -0.00023 0.00087 -0.00302 -0.00215 -1.08108 D9 1.01832 -0.00037 -0.00149 -0.00338 -0.00487 1.01344 D10 3.06554 0.00049 -0.00009 0.00178 0.00170 3.06724 D11 -1.21585 0.00043 0.02169 0.00716 0.02885 -1.18699 D12 0.89284 0.00058 0.02366 0.00951 0.03316 0.92600 D13 2.94847 0.00018 0.01926 0.00597 0.02525 2.97372 D14 2.97149 0.00001 0.02327 0.00516 0.02843 2.99992 D15 -1.20301 0.00016 0.02524 0.00751 0.03274 -1.17027 D16 0.85262 -0.00024 0.02084 0.00398 0.02483 0.87745 D17 0.92824 0.00002 0.02334 0.00372 0.02706 0.95530 D18 3.03693 0.00017 0.02530 0.00607 0.03136 3.06830 D19 -1.19062 -0.00023 0.02090 0.00253 0.02345 -1.16717 D20 -2.12073 -0.00002 -0.05376 0.01848 -0.03528 -2.15601 D21 1.00156 0.00007 -0.05034 0.02033 -0.03001 0.97155 D22 2.05780 -0.00009 -0.05427 0.01828 -0.03599 2.02180 D23 -1.10310 0.00001 -0.05085 0.02013 -0.03072 -1.13383 D24 0.00197 0.00001 -0.05369 0.01798 -0.03570 -0.03373 D25 3.12426 0.00010 -0.05027 0.01983 -0.03043 3.09383 D26 3.12226 0.00040 0.00210 0.01001 0.01211 3.13437 D27 -0.01016 -0.00016 0.00908 -0.00841 0.00067 -0.00949 D28 0.00082 0.00030 -0.00150 0.00806 0.00657 0.00739 D29 -3.13160 -0.00025 0.00548 -0.01036 -0.00487 -3.13647 Item Value Threshold Converged? Maximum Force 0.005948 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.059401 0.001800 NO RMS Displacement 0.021300 0.001200 NO Predicted change in Energy=-9.322917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.710749 -0.281983 -0.413459 2 6 0 -5.967229 0.778606 -0.177564 3 1 0 -7.581713 -0.503006 0.175080 4 1 0 -6.482531 -0.970507 -1.204591 5 1 0 -5.100050 0.969847 -0.787587 6 6 0 -6.219034 1.786647 0.915010 7 6 0 -5.059882 1.835364 1.936885 8 6 0 -4.974698 0.560699 2.748749 9 6 0 -5.020497 0.506059 4.062861 10 1 0 -4.962347 -0.425978 4.592082 11 1 0 -5.116009 1.390424 4.666564 12 1 0 -4.883400 -0.345985 2.177543 13 1 0 -4.126399 1.988193 1.400709 14 1 0 -5.197548 2.681037 2.601809 15 1 0 -6.325597 2.770933 0.464738 16 1 0 -7.146416 1.560844 1.428740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316555 0.000000 3 H 1.074155 2.091279 0.000000 4 H 1.073330 2.092778 1.824897 0.000000 5 H 2.073982 1.077359 3.042150 2.418702 0.000000 6 C 2.507159 1.507737 2.765303 3.487698 2.195023 7 C 3.568282 2.531977 3.864138 4.445865 2.858930 8 C 3.704530 3.097726 3.814677 4.499672 3.562133 9 C 4.849268 4.353364 4.763704 5.662494 4.873220 10 H 5.304063 5.020989 5.135846 6.017383 5.559508 11 H 5.580930 4.956255 5.462435 6.473935 5.470366 12 H 3.171213 2.825936 3.363838 3.792899 3.251207 13 H 3.888928 2.709741 4.432542 4.592695 2.602626 14 H 4.490112 3.454933 4.659548 5.428963 3.798116 15 H 3.199980 2.123758 3.518580 4.099959 2.512806 16 H 2.641878 2.140699 2.453696 3.712535 3.073923 6 7 8 9 10 6 C 0.000000 7 C 1.546038 0.000000 8 C 2.532571 1.513654 0.000000 9 C 3.603520 2.507663 1.316044 0.000000 10 H 4.471669 3.489018 2.090828 1.073382 0.000000 11 H 3.930370 2.766273 2.094380 1.075027 1.824411 12 H 2.815320 2.201668 1.075494 2.073450 2.417153 13 H 2.157694 1.087305 2.138822 3.175403 4.088018 14 H 2.165330 1.084545 2.137074 2.626128 3.697303 15 H 1.087621 2.155120 3.453515 4.447407 5.395707 16 H 1.083948 2.164993 2.731130 3.545517 4.327164 11 12 13 14 15 11 H 0.000000 12 H 3.043755 0.000000 13 H 3.464457 2.573889 0.000000 14 H 2.436297 3.072711 1.752151 0.000000 15 H 4.585220 3.837813 2.514993 2.418191 0.000000 16 H 3.825584 3.052531 3.050231 2.535549 1.751388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284877 -0.965229 -0.132402 2 6 0 1.697036 0.133039 0.293704 3 1 0 2.062694 -1.387429 -1.094790 4 1 0 3.013238 -1.485511 0.459911 5 1 0 1.943616 0.528958 1.264863 6 6 0 0.663196 0.915795 -0.475542 7 6 0 -0.697727 0.954424 0.257009 8 6 0 -1.352786 -0.409628 0.294514 9 6 0 -2.555566 -0.675100 -0.168972 10 1 0 -2.973090 -1.662938 -0.124282 11 1 0 -3.175665 0.083594 -0.611175 12 1 0 -0.759202 -1.195815 0.726086 13 1 0 -0.539101 1.309805 1.272279 14 1 0 -1.356201 1.660145 -0.237569 15 1 0 1.018660 1.936097 -0.600241 16 1 0 0.530860 0.493287 -1.464944 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0817789 1.9190575 1.6508929 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 217.6262578736 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: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003982 0.000803 -0.000336 Ang= -0.47 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=4722999. 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) = -231.692604182 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 0.000159304 0.000210928 -0.000050266 2 6 0.000398974 -0.001098964 -0.000325425 3 1 -0.000203315 -0.000157652 0.000133574 4 1 0.000035642 0.000065429 -0.000130317 5 1 -0.000096140 -0.000151849 -0.000093429 6 6 -0.003071355 0.001922681 -0.002351898 7 6 0.002072811 -0.002408826 0.003737092 8 6 0.000040908 0.001394452 -0.001615347 9 6 -0.000065782 0.000550728 0.000223245 10 1 -0.000002809 -0.000082447 0.000019029 11 1 -0.000055295 -0.000130508 -0.000085051 12 1 0.000104307 0.000322906 0.000037032 13 1 -0.000086490 0.000061861 -0.000022160 14 1 0.000086085 -0.000008162 -0.000196396 15 1 0.000290412 -0.000120040 0.000390771 16 1 0.000392743 -0.000370537 0.000329546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737092 RMS 0.001022583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002946672 RMS 0.000517388 Search for a local minimum. Step number 20 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 18 19 20 DE= -1.20D-04 DEPred=-9.32D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.7128D+00 3.6252D-01 Trust test= 1.29D+00 RLast= 1.21D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00333 0.00417 0.01919 0.03038 Eigenvalues --- 0.03254 0.03682 0.04221 0.04600 0.05451 Eigenvalues --- 0.06307 0.06746 0.07060 0.09379 0.10325 Eigenvalues --- 0.13013 0.13652 0.15110 0.15419 0.15889 Eigenvalues --- 0.16010 0.16075 0.16275 0.17976 0.21563 Eigenvalues --- 0.22474 0.22644 0.33657 0.33866 0.33920 Eigenvalues --- 0.35316 0.36591 0.37131 0.37230 0.37235 Eigenvalues --- 0.37246 0.37311 0.37525 0.41036 0.47550 Eigenvalues --- 0.60827 0.63328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-3.16293473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41602 -0.41602 Iteration 1 RMS(Cart)= 0.01046962 RMS(Int)= 0.00005625 Iteration 2 RMS(Cart)= 0.00007491 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48793 -0.00008 -0.00008 -0.00021 -0.00030 2.48763 R2 2.02986 0.00027 0.00028 0.00015 0.00043 2.03029 R3 2.02830 0.00006 0.00003 0.00008 0.00011 2.02841 R4 2.03591 -0.00005 0.00018 -0.00005 0.00014 2.03605 R5 2.84921 0.00114 0.00068 0.00097 0.00164 2.85085 R6 2.92159 0.00295 0.00311 0.00431 0.00742 2.92901 R7 2.05531 -0.00030 -0.00032 -0.00060 -0.00092 2.05439 R8 2.04836 -0.00010 0.00002 -0.00022 -0.00020 2.04816 R9 2.86039 -0.00249 -0.00553 -0.00253 -0.00806 2.85233 R10 2.05471 -0.00005 0.00024 -0.00018 0.00006 2.05477 R11 2.04949 -0.00014 0.00005 -0.00016 -0.00011 2.04939 R12 2.48696 0.00015 0.00027 0.00015 0.00041 2.48738 R13 2.03239 -0.00028 -0.00025 -0.00030 -0.00054 2.03184 R14 2.02840 0.00008 0.00005 0.00006 0.00011 2.02851 R15 2.03151 -0.00015 -0.00009 -0.00014 -0.00023 2.03128 A1 2.12410 0.00019 0.00050 0.00041 0.00091 2.12501 A2 2.12793 -0.00019 -0.00069 -0.00043 -0.00112 2.12681 A3 2.03115 0.00001 0.00019 0.00003 0.00022 2.03137 A4 2.08992 -0.00026 -0.00039 -0.00045 -0.00085 2.08907 A5 2.18232 0.00012 0.00158 -0.00059 0.00099 2.18331 A6 2.01093 0.00014 -0.00119 0.00105 -0.00014 2.01079 A7 1.95499 -0.00008 -0.00039 -0.00125 -0.00164 1.95335 A8 1.89802 0.00034 0.00100 0.00208 0.00307 1.90109 A9 1.92522 0.00003 0.00029 -0.00020 0.00008 1.92530 A10 1.89503 -0.00019 -0.00124 -0.00041 -0.00165 1.89338 A11 1.91215 -0.00032 -0.00120 -0.00222 -0.00342 1.90873 A12 1.87644 0.00023 0.00163 0.00218 0.00381 1.88025 A13 1.94999 0.00042 0.00239 0.00031 0.00270 1.95269 A14 1.89883 -0.00010 -0.00155 -0.00049 -0.00205 1.89677 A15 1.91201 -0.00023 -0.00191 -0.00129 -0.00322 1.90879 A16 1.91192 -0.00010 0.00104 0.00049 0.00154 1.91345 A17 1.91234 -0.00002 0.00097 0.00109 0.00206 1.91440 A18 1.87728 0.00001 -0.00107 -0.00013 -0.00122 1.87605 A19 2.17557 -0.00046 -0.00015 -0.00117 -0.00133 2.17425 A20 2.01512 0.00009 0.00095 0.00079 0.00174 2.01685 A21 2.09241 0.00037 -0.00076 0.00036 -0.00040 2.09201 A22 2.12526 -0.00003 -0.00017 0.00010 -0.00009 2.12517 A23 2.12902 0.00002 0.00025 -0.00020 0.00004 2.12906 A24 2.02891 0.00001 -0.00007 0.00012 0.00004 2.02895 D1 3.14135 0.00000 0.00025 -0.00105 -0.00081 3.14054 D2 0.00753 -0.00009 0.00041 -0.00208 -0.00167 0.00586 D3 -0.00360 -0.00004 0.00041 0.00031 0.00073 -0.00288 D4 -3.13742 -0.00013 0.00057 -0.00071 -0.00014 -3.13756 D5 2.05305 -0.00008 -0.00105 -0.00361 -0.00466 2.04840 D6 -2.13561 -0.00014 -0.00218 -0.00352 -0.00570 -2.14131 D7 -0.08181 0.00036 0.00055 0.00025 0.00080 -0.08101 D8 -1.08108 -0.00016 -0.00090 -0.00458 -0.00548 -1.08656 D9 1.01344 -0.00022 -0.00203 -0.00449 -0.00653 1.00692 D10 3.06724 0.00028 0.00071 -0.00073 -0.00002 3.06722 D11 -1.18699 0.00018 0.01200 -0.00041 0.01159 -1.17540 D12 0.92600 0.00026 0.01379 0.00007 0.01386 0.93986 D13 2.97372 0.00009 0.01050 -0.00111 0.00940 2.98312 D14 2.99992 -0.00007 0.01183 -0.00195 0.00988 3.00979 D15 -1.17027 0.00000 0.01362 -0.00147 0.01214 -1.15813 D16 0.87745 -0.00017 0.01033 -0.00265 0.00769 0.88514 D17 0.95530 -0.00006 0.01126 -0.00309 0.00816 0.96346 D18 3.06830 0.00001 0.01305 -0.00261 0.01043 3.07873 D19 -1.16717 -0.00016 0.00976 -0.00379 0.00598 -1.16119 D20 -2.15601 0.00012 -0.01468 0.02731 0.01263 -2.14337 D21 0.97155 0.00013 -0.01248 0.02569 0.01321 0.98476 D22 2.02180 0.00004 -0.01497 0.02740 0.01242 2.03422 D23 -1.13383 0.00005 -0.01278 0.02578 0.01299 -1.12083 D24 -0.03373 0.00010 -0.01485 0.02663 0.01178 -0.02195 D25 3.09383 0.00011 -0.01266 0.02501 0.01235 3.10618 D26 3.13437 0.00000 0.00504 -0.00710 -0.00207 3.13230 D27 -0.00949 0.00006 0.00028 0.00377 0.00405 -0.00544 D28 0.00739 -0.00001 0.00273 -0.00542 -0.00268 0.00471 D29 -3.13647 0.00006 -0.00203 0.00546 0.00343 -3.13303 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.045023 0.001800 NO RMS Displacement 0.010491 0.001200 NO Predicted change in Energy=-3.283260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.713938 -0.283994 -0.406353 2 6 0 -5.969259 0.776664 -0.175350 3 1 0 -7.584259 -0.503314 0.184184 4 1 0 -6.486016 -0.975353 -1.195173 5 1 0 -5.102823 0.964146 -0.787720 6 6 0 -6.218286 1.790854 0.913364 7 6 0 -5.056764 1.836092 1.938649 8 6 0 -4.966800 0.562254 2.743323 9 6 0 -5.025424 0.502827 4.056938 10 1 0 -4.964941 -0.430566 4.583622 11 1 0 -5.139834 1.383713 4.662226 12 1 0 -4.859819 -0.341508 2.170753 13 1 0 -4.124655 1.995833 1.402028 14 1 0 -5.197961 2.679969 2.605019 15 1 0 -6.318375 2.774932 0.462322 16 1 0 -7.144942 1.568645 1.429736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316399 0.000000 3 H 1.074381 2.091850 0.000000 4 H 1.073388 2.092042 1.825263 0.000000 5 H 2.073400 1.077431 3.042296 2.416795 0.000000 6 C 2.508449 1.508607 2.767813 3.488482 2.195767 7 C 3.569317 2.534566 3.865126 4.446102 2.862779 8 C 3.699877 3.093469 3.812574 4.492661 3.556444 9 C 4.836438 4.344890 4.749545 5.648275 4.867188 10 H 5.289643 5.011375 5.120662 6.000412 5.551176 11 H 5.563231 4.945563 5.439572 6.456510 5.466198 12 H 3.175302 2.825839 3.375680 3.791535 3.242892 13 H 3.895156 2.716074 4.438214 4.598851 2.610784 14 H 4.489056 3.456577 4.657054 5.427884 3.803128 15 H 3.204387 2.126401 3.525155 4.103660 2.513785 16 H 2.643720 2.141440 2.457114 3.714331 3.074538 6 7 8 9 10 6 C 0.000000 7 C 1.549965 0.000000 8 C 2.534646 1.509390 0.000000 9 C 3.600554 2.503143 1.316264 0.000000 10 H 4.469495 3.484545 2.091027 1.073442 0.000000 11 H 3.922090 2.762140 2.094498 1.074906 1.824383 12 H 2.823727 2.198773 1.075206 2.073167 2.416800 13 H 2.159653 1.087339 2.136219 3.176318 4.088524 14 H 2.166400 1.084489 2.134779 2.622553 3.693859 15 H 1.087136 2.156994 3.453356 4.444709 5.393711 16 H 1.083840 2.165874 2.735442 3.539847 4.323916 11 12 13 14 15 11 H 0.000000 12 H 3.043392 0.000000 13 H 3.469030 2.567989 0.000000 14 H 2.432233 3.071197 1.751347 0.000000 15 H 4.578607 3.841656 2.510468 2.419813 0.000000 16 H 3.808366 3.069134 3.050475 2.531219 1.753349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280079 -0.967602 -0.134650 2 6 0 1.695385 0.131649 0.292765 3 1 0 2.056805 -1.389170 -1.097315 4 1 0 3.006375 -1.490254 0.458218 5 1 0 1.943634 0.524984 1.264628 6 6 0 0.663879 0.920299 -0.475299 7 6 0 -0.701430 0.955100 0.257582 8 6 0 -1.350865 -0.406705 0.302067 9 6 0 -2.547611 -0.679428 -0.173300 10 1 0 -2.962970 -1.668078 -0.125076 11 1 0 -3.162190 0.072493 -0.634092 12 1 0 -0.761801 -1.187143 0.749267 13 1 0 -0.543809 1.317945 1.270402 14 1 0 -1.359719 1.657671 -0.241581 15 1 0 1.017402 1.941463 -0.594081 16 1 0 0.529653 0.500211 -1.465359 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0434648 1.9254434 1.6549251 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 217.6620621818 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: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000144 -0.000206 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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) = -231.692646083 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000021855 -0.000026919 0.000097637 2 6 0.000407686 -0.000219668 -0.000265234 3 1 -0.000090867 -0.000038941 0.000001168 4 1 -0.000035901 0.000025320 -0.000075941 5 1 -0.000111451 -0.000113137 -0.000032683 6 6 -0.001434223 0.000646906 -0.000961259 7 6 0.001025078 -0.000297542 0.001201888 8 6 0.000055347 0.000124326 -0.000156077 9 6 -0.000542701 0.000133301 0.000056193 10 1 0.000152164 -0.000018917 0.000021970 11 1 0.000154187 -0.000032707 -0.000048592 12 1 0.000101546 0.000154134 -0.000049871 13 1 -0.000053180 -0.000033207 -0.000057875 14 1 0.000082034 -0.000020495 -0.000050168 15 1 0.000076131 -0.000089743 0.000207979 16 1 0.000192294 -0.000192711 0.000110866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434223 RMS 0.000379945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001337413 RMS 0.000196595 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -4.19D-05 DEPred=-3.28D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 4.7128D+00 1.4242D-01 Trust test= 1.28D+00 RLast= 4.75D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00216 0.00301 0.00471 0.01917 0.03034 Eigenvalues --- 0.03257 0.03901 0.04201 0.04600 0.05382 Eigenvalues --- 0.06079 0.06752 0.07093 0.09065 0.10284 Eigenvalues --- 0.12970 0.13679 0.15241 0.15434 0.15932 Eigenvalues --- 0.16009 0.16044 0.16272 0.17956 0.21654 Eigenvalues --- 0.22541 0.22816 0.30416 0.33866 0.33893 Eigenvalues --- 0.34178 0.36606 0.37086 0.37222 0.37233 Eigenvalues --- 0.37245 0.37272 0.37454 0.40953 0.43469 Eigenvalues --- 0.60857 0.63328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-5.76606628D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48691 -0.57908 0.09217 Iteration 1 RMS(Cart)= 0.01048145 RMS(Int)= 0.00005983 Iteration 2 RMS(Cart)= 0.00008501 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48763 0.00009 -0.00013 0.00024 0.00011 2.48775 R2 2.03029 0.00008 0.00015 0.00005 0.00020 2.03048 R3 2.02841 0.00003 0.00005 0.00005 0.00010 2.02851 R4 2.03605 -0.00009 0.00003 -0.00021 -0.00018 2.03587 R5 2.85085 0.00048 0.00065 0.00074 0.00139 2.85224 R6 2.92901 0.00134 0.00292 0.00195 0.00488 2.93389 R7 2.05439 -0.00017 -0.00038 -0.00031 -0.00069 2.05370 R8 2.04816 -0.00007 -0.00010 -0.00019 -0.00030 2.04786 R9 2.85233 -0.00040 -0.00270 -0.00001 -0.00271 2.84963 R10 2.05477 -0.00002 -0.00002 -0.00007 -0.00009 2.05468 R11 2.04939 -0.00006 -0.00006 -0.00005 -0.00012 2.04927 R12 2.48738 0.00004 0.00014 0.00004 0.00019 2.48757 R13 2.03184 -0.00009 -0.00021 -0.00007 -0.00028 2.03157 R14 2.02851 0.00004 0.00004 0.00004 0.00009 2.02860 R15 2.03128 -0.00007 -0.00009 -0.00009 -0.00018 2.03109 A1 2.12501 0.00007 0.00033 0.00018 0.00051 2.12552 A2 2.12681 -0.00004 -0.00039 0.00001 -0.00038 2.12642 A3 2.03137 -0.00003 0.00006 -0.00020 -0.00013 2.03123 A4 2.08907 -0.00007 -0.00033 -0.00010 -0.00043 2.08864 A5 2.18331 -0.00014 0.00013 -0.00040 -0.00026 2.18304 A6 2.01079 0.00020 0.00020 0.00049 0.00069 2.01148 A7 1.95335 0.00008 -0.00071 0.00002 -0.00069 1.95266 A8 1.90109 0.00010 0.00127 0.00076 0.00203 1.90312 A9 1.92530 -0.00002 -0.00003 -0.00041 -0.00044 1.92486 A10 1.89338 -0.00010 -0.00053 -0.00008 -0.00061 1.89277 A11 1.90873 -0.00016 -0.00140 -0.00107 -0.00247 1.90625 A12 1.88025 0.00010 0.00149 0.00083 0.00232 1.88257 A13 1.95269 -0.00002 0.00079 -0.00128 -0.00049 1.95220 A14 1.89677 -0.00001 -0.00066 -0.00018 -0.00084 1.89594 A15 1.90879 0.00000 -0.00114 0.00034 -0.00080 1.90800 A16 1.91345 0.00005 0.00052 0.00082 0.00134 1.91479 A17 1.91440 -0.00001 0.00079 0.00007 0.00085 1.91526 A18 1.87605 -0.00001 -0.00036 0.00029 -0.00007 1.87599 A19 2.17425 -0.00011 -0.00061 -0.00014 -0.00075 2.17350 A20 2.01685 -0.00007 0.00063 -0.00032 0.00032 2.01717 A21 2.09201 0.00018 -0.00003 0.00044 0.00042 2.09243 A22 2.12517 0.00001 0.00000 0.00017 0.00015 2.12532 A23 2.12906 -0.00002 -0.00004 -0.00021 -0.00026 2.12881 A24 2.02895 0.00002 0.00004 0.00008 0.00011 2.02905 D1 3.14054 0.00005 -0.00045 0.00149 0.00104 3.14158 D2 0.00586 0.00000 -0.00090 0.00207 0.00117 0.00702 D3 -0.00288 -0.00005 0.00026 -0.00118 -0.00092 -0.00379 D4 -3.13756 -0.00009 -0.00019 -0.00060 -0.00080 -3.13836 D5 2.04840 -0.00002 -0.00203 -0.00076 -0.00280 2.04560 D6 -2.14131 -0.00003 -0.00229 -0.00035 -0.00264 -2.14395 D7 -0.08101 0.00014 0.00027 0.00088 0.00115 -0.07985 D8 -1.08656 -0.00006 -0.00247 -0.00021 -0.00267 -1.08924 D9 1.00692 -0.00007 -0.00273 0.00021 -0.00252 1.00440 D10 3.06722 0.00010 -0.00017 0.00144 0.00127 3.06849 D11 -1.17540 0.00001 0.00298 -0.00444 -0.00146 -1.17686 D12 0.93986 0.00005 0.00369 -0.00435 -0.00067 0.93919 D13 2.98312 0.00004 0.00225 -0.00392 -0.00167 2.98146 D14 3.00979 -0.00010 0.00219 -0.00534 -0.00316 3.00664 D15 -1.15813 -0.00005 0.00290 -0.00526 -0.00236 -1.16049 D16 0.88514 -0.00006 0.00146 -0.00482 -0.00336 0.88177 D17 0.96346 -0.00008 0.00148 -0.00570 -0.00422 0.95925 D18 3.07873 -0.00003 0.00219 -0.00561 -0.00342 3.07530 D19 -1.16119 -0.00004 0.00075 -0.00517 -0.00442 -1.16562 D20 -2.14337 0.00008 0.00940 0.01303 0.02244 -2.12094 D21 0.98476 0.00008 0.00920 0.01229 0.02148 1.00624 D22 2.03422 0.00007 0.00936 0.01354 0.02291 2.05713 D23 -1.12083 0.00007 0.00916 0.01279 0.02195 -1.09888 D24 -0.02195 0.00005 0.00903 0.01266 0.02169 -0.00026 D25 3.10618 0.00005 0.00882 0.01192 0.02073 3.12692 D26 3.13230 0.00013 -0.00212 0.00469 0.00257 3.13487 D27 -0.00544 -0.00013 0.00191 -0.00685 -0.00494 -0.01039 D28 0.00471 0.00013 -0.00191 0.00547 0.00356 0.00827 D29 -3.13303 -0.00013 0.00212 -0.00607 -0.00395 -3.13698 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.047954 0.001800 NO RMS Displacement 0.010488 0.001200 NO Predicted change in Energy=-1.064291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.715696 -0.284723 -0.402331 2 6 0 -5.971880 0.777522 -0.175529 3 1 0 -7.583070 -0.505667 0.192113 4 1 0 -6.490802 -0.975115 -1.192937 5 1 0 -5.109327 0.966250 -0.792808 6 6 0 -6.217394 1.791599 0.915106 7 6 0 -5.049839 1.835833 1.937485 8 6 0 -4.958844 0.563038 2.741009 9 6 0 -5.036885 0.502055 4.053641 10 1 0 -4.972406 -0.430756 4.580977 11 1 0 -5.165210 1.381809 4.657612 12 1 0 -4.834662 -0.338875 2.169271 13 1 0 -4.120266 1.995173 1.396459 14 1 0 -5.188036 2.680333 2.603594 15 1 0 -6.319673 2.776417 0.467063 16 1 0 -7.140107 1.566302 1.436842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316459 0.000000 3 H 1.074484 2.092287 0.000000 4 H 1.073441 2.091921 1.825320 0.000000 5 H 2.073120 1.077334 3.042369 2.416086 0.000000 6 C 2.508995 1.509342 2.768613 3.489026 2.196812 7 C 3.570235 2.536733 3.866032 4.447173 2.866046 8 C 3.699434 3.094906 3.811241 4.493188 3.559928 9 C 4.826294 4.340044 4.733916 5.641143 4.869168 10 H 5.281453 5.008317 5.107182 5.994993 5.554093 11 H 5.548365 4.937118 5.417498 6.445247 5.466525 12 H 3.186590 2.835083 3.389796 3.801584 3.248493 13 H 3.894846 2.717038 4.437979 4.598589 2.613392 14 H 4.490088 3.458126 4.658543 5.428918 3.805237 15 H 3.206751 2.128254 3.527583 4.105956 2.515734 16 H 2.643667 2.141652 2.457360 3.714315 3.074975 6 7 8 9 10 6 C 0.000000 7 C 1.552547 0.000000 8 C 2.535198 1.507958 0.000000 9 C 3.592621 2.501449 1.316363 0.000000 10 H 4.464019 3.483026 2.091242 1.073488 0.000000 11 H 3.909139 2.760170 2.094359 1.074809 1.824400 12 H 2.832631 2.197586 1.075060 2.073381 2.417384 13 H 2.161270 1.087292 2.135893 3.182799 4.092973 14 H 2.168045 1.084426 2.134092 2.621140 3.692616 15 H 1.086770 2.158545 3.452786 4.436419 5.387520 16 H 1.083683 2.166221 2.732270 3.521903 4.309612 11 12 13 14 15 11 H 0.000000 12 H 3.043330 0.000000 13 H 3.478972 2.560348 0.000000 14 H 2.430160 3.070689 1.751215 0.000000 15 H 4.564912 3.848092 2.512272 2.419628 0.000000 16 H 3.782541 3.079161 3.050411 2.532382 1.754413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277133 -0.969219 -0.134031 2 6 0 1.696292 0.133725 0.289293 3 1 0 2.049256 -1.396602 -1.093161 4 1 0 3.006321 -1.488420 0.458415 5 1 0 1.950452 0.532584 1.257261 6 6 0 0.661401 0.919002 -0.479118 7 6 0 -0.703049 0.956740 0.260647 8 6 0 -1.351510 -0.403700 0.312005 9 6 0 -2.540433 -0.682666 -0.179374 10 1 0 -2.957581 -1.670216 -0.123617 11 1 0 -3.149111 0.064427 -0.655376 12 1 0 -0.769112 -1.178152 0.777613 13 1 0 -0.540269 1.323744 1.271099 14 1 0 -1.362505 1.658139 -0.238491 15 1 0 1.012523 1.939717 -0.605313 16 1 0 0.521013 0.491480 -1.464960 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0163313 1.9290203 1.6581330 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 217.6620864152 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: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001487 -0.000146 -0.000176 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=4722999. 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) = -231.692659208 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000073651 0.000074380 0.000015234 2 6 0.000227627 0.000050447 0.000021778 3 1 0.000023733 -0.000015460 0.000010907 4 1 -0.000013476 -0.000004435 -0.000003708 5 1 -0.000049131 -0.000038816 -0.000018900 6 6 -0.000359650 -0.000031170 -0.000219164 7 6 0.000273002 0.000308230 -0.000002310 8 6 0.000008281 -0.000221536 0.000276758 9 6 0.000133397 -0.000000086 -0.000021801 10 1 -0.000085460 -0.000007702 -0.000008390 11 1 -0.000056203 0.000000526 -0.000016284 12 1 0.000006750 0.000020216 -0.000048256 13 1 -0.000028098 -0.000065615 -0.000010987 14 1 -0.000009055 -0.000015552 -0.000018669 15 1 -0.000023718 -0.000023454 0.000037816 16 1 0.000025652 -0.000029972 0.000005977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359650 RMS 0.000110586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000281794 RMS 0.000061262 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -1.31D-05 DEPred=-1.06D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 4.7128D+00 1.6715D-01 Trust test= 1.23D+00 RLast= 5.57D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00215 0.00240 0.00394 0.01922 0.03048 Eigenvalues --- 0.03259 0.04117 0.04310 0.04665 0.05331 Eigenvalues --- 0.06098 0.06736 0.07145 0.08987 0.10211 Eigenvalues --- 0.12941 0.13685 0.15231 0.15381 0.15887 Eigenvalues --- 0.16009 0.16022 0.16271 0.17902 0.21487 Eigenvalues --- 0.22499 0.22777 0.30400 0.33868 0.33872 Eigenvalues --- 0.34148 0.36532 0.37017 0.37213 0.37232 Eigenvalues --- 0.37249 0.37260 0.37370 0.40761 0.41690 Eigenvalues --- 0.60842 0.63344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-6.27567190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15299 0.02924 -0.38312 0.20090 Iteration 1 RMS(Cart)= 0.00616478 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48775 -0.00001 0.00000 0.00000 0.00000 2.48775 R2 2.03048 -0.00001 -0.00003 0.00003 0.00000 2.03048 R3 2.02851 0.00000 0.00002 0.00000 0.00002 2.02853 R4 2.03587 -0.00004 -0.00009 -0.00004 -0.00013 2.03574 R5 2.85224 -0.00004 0.00019 -0.00026 -0.00007 2.85217 R6 2.93389 0.00028 0.00060 0.00043 0.00103 2.93492 R7 2.05370 -0.00003 -0.00012 0.00000 -0.00012 2.05358 R8 2.04786 -0.00001 -0.00009 0.00000 -0.00009 2.04777 R9 2.84963 0.00027 0.00079 0.00010 0.00089 2.85051 R10 2.05468 -0.00003 -0.00012 -0.00006 -0.00018 2.05451 R11 2.04927 -0.00002 -0.00006 -0.00005 -0.00011 2.04916 R12 2.48757 -0.00005 -0.00002 -0.00007 -0.00009 2.48748 R13 2.03157 0.00001 -0.00002 0.00002 0.00000 2.03157 R14 2.02860 0.00000 0.00001 -0.00001 0.00000 2.02860 R15 2.03109 0.00000 -0.00003 0.00000 -0.00002 2.03107 A1 2.12552 0.00000 0.00000 -0.00001 -0.00001 2.12552 A2 2.12642 0.00001 0.00007 0.00003 0.00010 2.12652 A3 2.03123 -0.00001 -0.00007 -0.00001 -0.00009 2.03114 A4 2.08864 0.00003 -0.00003 0.00005 0.00002 2.08866 A5 2.18304 -0.00016 -0.00062 -0.00012 -0.00075 2.18230 A6 2.01148 0.00013 0.00065 0.00008 0.00074 2.01221 A7 1.95266 -0.00001 -0.00022 -0.00001 -0.00023 1.95244 A8 1.90312 0.00001 0.00039 0.00010 0.00049 1.90361 A9 1.92486 0.00001 -0.00019 0.00005 -0.00014 1.92472 A10 1.89277 0.00001 0.00021 0.00001 0.00022 1.89299 A11 1.90625 -0.00001 -0.00042 -0.00013 -0.00056 1.90570 A12 1.88257 0.00000 0.00026 -0.00002 0.00024 1.88282 A13 1.95220 -0.00008 -0.00074 -0.00033 -0.00107 1.95114 A14 1.89594 0.00003 0.00025 0.00002 0.00027 1.89621 A15 1.90800 0.00000 0.00021 -0.00008 0.00014 1.90814 A16 1.91479 0.00002 -0.00002 0.00013 0.00011 1.91490 A17 1.91526 0.00002 0.00004 0.00003 0.00006 1.91532 A18 1.87599 0.00001 0.00028 0.00025 0.00054 1.87653 A19 2.17350 0.00003 -0.00028 0.00021 -0.00007 2.17343 A20 2.01717 -0.00007 -0.00009 -0.00035 -0.00044 2.01673 A21 2.09243 0.00004 0.00036 0.00013 0.00049 2.09291 A22 2.12532 0.00001 0.00009 0.00000 0.00009 2.12541 A23 2.12881 -0.00002 -0.00015 -0.00002 -0.00017 2.12863 A24 2.02905 0.00001 0.00006 0.00002 0.00008 2.02914 D1 3.14158 -0.00001 -0.00011 -0.00005 -0.00016 3.14143 D2 0.00702 -0.00004 -0.00032 -0.00113 -0.00146 0.00557 D3 -0.00379 0.00001 -0.00021 0.00095 0.00074 -0.00305 D4 -3.13836 -0.00002 -0.00042 -0.00014 -0.00056 -3.13891 D5 2.04560 0.00001 -0.00077 0.00064 -0.00013 2.04548 D6 -2.14395 0.00002 -0.00039 0.00072 0.00033 -2.14362 D7 -0.07985 0.00003 0.00006 0.00078 0.00084 -0.07902 D8 -1.08924 -0.00002 -0.00097 -0.00040 -0.00137 -1.09061 D9 1.00440 -0.00001 -0.00060 -0.00033 -0.00092 1.00348 D10 3.06849 0.00000 -0.00015 -0.00026 -0.00041 3.06808 D11 -1.17686 -0.00002 -0.00391 -0.00004 -0.00395 -1.18082 D12 0.93919 -0.00003 -0.00424 -0.00008 -0.00431 0.93488 D13 2.98146 0.00001 -0.00361 0.00019 -0.00343 2.97803 D14 3.00664 -0.00003 -0.00440 -0.00017 -0.00457 3.00207 D15 -1.16049 -0.00003 -0.00473 -0.00020 -0.00492 -1.16541 D16 0.88177 0.00000 -0.00410 0.00006 -0.00404 0.87773 D17 0.95925 -0.00003 -0.00459 -0.00008 -0.00467 0.95458 D18 3.07530 -0.00003 -0.00492 -0.00011 -0.00503 3.07028 D19 -1.16562 0.00000 -0.00430 0.00016 -0.00415 -1.16976 D20 -2.12094 0.00005 0.01282 -0.00045 0.01237 -2.10857 D21 1.00624 0.00002 0.01172 -0.00089 0.01083 1.01707 D22 2.05713 0.00005 0.01300 -0.00035 0.01265 2.06978 D23 -1.09888 0.00002 0.01190 -0.00079 0.01111 -1.08777 D24 -0.00026 0.00001 0.01264 -0.00075 0.01189 0.01163 D25 3.12692 -0.00002 0.01154 -0.00119 0.01035 3.13727 D26 3.13487 -0.00009 -0.00242 -0.00042 -0.00283 3.13203 D27 -0.01039 0.00003 -0.00015 -0.00057 -0.00072 -0.01111 D28 0.00827 -0.00006 -0.00126 0.00004 -0.00122 0.00705 D29 -3.13698 0.00007 0.00100 -0.00011 0.00089 -3.13610 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.025489 0.001800 NO RMS Displacement 0.006166 0.001200 NO Predicted change in Energy=-1.835478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.716089 -0.284371 -0.400730 2 6 0 -5.972924 0.778727 -0.175791 3 1 0 -7.580217 -0.507698 0.197539 4 1 0 -6.493501 -0.973611 -1.193006 5 1 0 -5.113641 0.969801 -0.796779 6 6 0 -6.216756 1.790982 0.916859 7 6 0 -5.045464 1.835769 1.935763 8 6 0 -4.954339 0.563205 2.740517 9 6 0 -5.042108 0.502200 4.052486 10 1 0 -4.979666 -0.430372 4.580489 11 1 0 -5.178698 1.381642 4.655073 12 1 0 -4.822857 -0.338116 2.169475 13 1 0 -4.117374 1.992953 1.391759 14 1 0 -5.180852 2.681087 2.601314 15 1 0 -6.322717 2.776262 0.470847 16 1 0 -7.136894 1.562733 1.441753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.074485 2.092285 0.000000 4 H 1.073451 2.091989 1.825278 0.000000 5 H 2.073075 1.077266 3.042312 2.416165 0.000000 6 C 2.508479 1.509304 2.767738 3.488709 2.197216 7 C 3.570039 2.536962 3.865000 4.447316 2.867287 8 C 3.699943 3.096581 3.809042 4.494821 3.564149 9 C 4.822036 4.338342 4.724670 5.639126 4.872283 10 H 5.277217 5.007063 5.096969 5.993334 5.558188 11 H 5.540786 4.932701 5.404304 6.440182 5.467773 12 H 3.192674 2.840821 3.394160 3.808042 3.254822 13 H 3.892627 2.715626 4.435166 4.596465 2.613253 14 H 4.490341 3.458130 4.658694 5.429247 3.805267 15 H 3.206535 2.128530 3.527095 4.105986 2.516356 16 H 2.642652 2.141480 2.455868 3.713347 3.075085 6 7 8 9 10 6 C 0.000000 7 C 1.553092 0.000000 8 C 2.535126 1.508427 0.000000 9 C 3.587884 2.501786 1.316316 0.000000 10 H 4.459483 3.483433 2.091252 1.073489 0.000000 11 H 3.901200 2.760187 2.094207 1.074796 1.824437 12 H 2.836382 2.197715 1.075060 2.073627 2.417869 13 H 2.161881 1.087198 2.136314 3.186996 4.096835 14 H 2.168588 1.084366 2.134505 2.621583 3.693073 15 H 1.086707 2.159139 3.452750 4.431643 5.382885 16 H 1.083635 2.166258 2.729358 3.511237 4.298578 11 12 13 14 15 11 H 0.000000 12 H 3.043417 0.000000 13 H 3.485589 2.556645 0.000000 14 H 2.430327 3.070868 1.751438 0.000000 15 H 4.556478 3.851528 2.514993 2.419050 0.000000 16 H 3.767327 3.081814 3.050425 2.534048 1.754479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275758 -0.969842 -0.133077 2 6 0 1.696943 0.135354 0.287144 3 1 0 2.043187 -1.402391 -1.088760 4 1 0 3.007299 -1.486344 0.458845 5 1 0 1.955702 0.539343 1.251685 6 6 0 0.659636 0.916657 -0.481984 7 6 0 -0.702764 0.958140 0.262490 8 6 0 -1.352494 -0.402074 0.317481 9 6 0 -2.537530 -0.683603 -0.181636 10 1 0 -2.954649 -1.671125 -0.125171 11 1 0 -3.142078 0.060968 -0.666736 12 1 0 -0.773282 -1.173779 0.791548 13 1 0 -0.536216 1.326126 1.271869 14 1 0 -1.362847 1.659447 -0.235816 15 1 0 1.010124 1.936619 -0.615277 16 1 0 0.515463 0.483349 -1.464696 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062088 1.9304246 1.6597328 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 217.6659289639 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: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001120 -0.000148 -0.000007 Ang= 0.13 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) = -231.692661168 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 0.000002556 -0.000023837 0.000030841 2 6 0.000007682 0.000059313 -0.000015390 3 1 0.000005792 0.000009935 -0.000013238 4 1 -0.000009068 0.000002149 -0.000003774 5 1 0.000000810 -0.000009640 0.000005265 6 6 -0.000059396 -0.000058349 -0.000028639 7 6 0.000114498 0.000042406 0.000038028 8 6 0.000003494 0.000006514 0.000019074 9 6 -0.000000589 -0.000020430 -0.000010632 10 1 -0.000003058 0.000002609 -0.000002784 11 1 -0.000001453 0.000006910 0.000002312 12 1 -0.000014968 -0.000012351 -0.000004265 13 1 -0.000016043 -0.000007022 -0.000009178 14 1 -0.000027285 0.000001203 -0.000002987 15 1 -0.000001600 -0.000005567 -0.000003434 16 1 -0.000001371 0.000006157 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114498 RMS 0.000026074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000061140 RMS 0.000013123 Search for a local minimum. Step number 23 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 17 18 19 20 21 22 23 DE= -1.96D-06 DEPred=-1.84D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 4.7128D+00 9.4728D-02 Trust test= 1.07D+00 RLast= 3.16D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00214 0.00256 0.00374 0.01963 0.03059 Eigenvalues --- 0.03257 0.04194 0.04373 0.04753 0.05363 Eigenvalues --- 0.06077 0.06719 0.07068 0.08974 0.10245 Eigenvalues --- 0.12940 0.13701 0.15083 0.15332 0.15873 Eigenvalues --- 0.16010 0.16033 0.16271 0.17862 0.21593 Eigenvalues --- 0.22403 0.22708 0.30340 0.33867 0.33887 Eigenvalues --- 0.34119 0.36551 0.36924 0.37193 0.37232 Eigenvalues --- 0.37246 0.37251 0.37382 0.39345 0.41125 Eigenvalues --- 0.60851 0.63333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.56288145D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01206 -0.00185 -0.01935 0.00971 -0.00056 Iteration 1 RMS(Cart)= 0.00031467 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48775 0.00001 0.00000 0.00001 0.00001 2.48777 R2 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R3 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R4 2.03574 0.00000 0.00000 0.00000 -0.00001 2.03573 R5 2.85217 -0.00003 0.00000 -0.00001 -0.00001 2.85216 R6 2.93492 0.00006 0.00000 0.00016 0.00016 2.93508 R7 2.05358 0.00000 0.00000 0.00000 0.00000 2.05357 R8 2.04777 0.00000 0.00000 0.00000 -0.00001 2.04777 R9 2.85051 0.00002 0.00005 -0.00007 -0.00003 2.85049 R10 2.05451 -0.00001 0.00000 -0.00002 -0.00003 2.05448 R11 2.04916 0.00000 0.00000 0.00001 0.00000 2.04916 R12 2.48748 -0.00001 0.00000 -0.00001 -0.00001 2.48747 R13 2.03157 0.00001 0.00000 0.00002 0.00003 2.03160 R14 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 R15 2.03107 0.00001 0.00000 0.00002 0.00002 2.03109 A1 2.12552 -0.00001 0.00000 -0.00002 -0.00003 2.12549 A2 2.12652 0.00001 0.00001 0.00003 0.00004 2.12656 A3 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A4 2.08866 0.00001 0.00000 0.00000 0.00000 2.08866 A5 2.18230 -0.00003 -0.00002 -0.00007 -0.00009 2.18221 A6 2.01221 0.00002 0.00002 0.00007 0.00008 2.01230 A7 1.95244 0.00000 0.00000 -0.00003 -0.00003 1.95241 A8 1.90361 -0.00001 0.00000 -0.00003 -0.00003 1.90358 A9 1.92472 0.00000 -0.00001 0.00008 0.00007 1.92478 A10 1.89299 0.00000 0.00001 -0.00002 -0.00001 1.89298 A11 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A12 1.88282 0.00000 -0.00001 0.00000 -0.00001 1.88281 A13 1.95114 -0.00004 -0.00004 -0.00020 -0.00024 1.95089 A14 1.89621 0.00000 0.00001 -0.00005 -0.00004 1.89617 A15 1.90814 0.00000 0.00002 -0.00010 -0.00008 1.90806 A16 1.91490 0.00002 0.00000 0.00012 0.00012 1.91502 A17 1.91532 0.00002 -0.00001 0.00011 0.00010 1.91543 A18 1.87653 0.00001 0.00002 0.00013 0.00015 1.87668 A19 2.17343 0.00001 0.00000 0.00006 0.00006 2.17349 A20 2.01673 0.00000 -0.00002 -0.00001 -0.00003 2.01671 A21 2.09291 -0.00001 0.00001 -0.00005 -0.00004 2.09287 A22 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12540 A23 2.12863 0.00000 0.00000 0.00000 -0.00001 2.12863 A24 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 D1 3.14143 0.00001 0.00002 0.00006 0.00007 3.14150 D2 0.00557 0.00001 0.00001 0.00044 0.00045 0.00601 D3 -0.00305 -0.00001 -0.00001 -0.00040 -0.00041 -0.00346 D4 -3.13891 0.00000 -0.00001 -0.00002 -0.00004 -3.13895 D5 2.04548 0.00000 0.00001 0.00005 0.00007 2.04554 D6 -2.14362 0.00000 0.00003 -0.00001 0.00002 -2.14361 D7 -0.07902 -0.00001 0.00002 0.00002 0.00003 -0.07898 D8 -1.09061 0.00001 0.00001 0.00042 0.00043 -1.09019 D9 1.00348 0.00000 0.00002 0.00036 0.00038 1.00385 D10 3.06808 0.00000 0.00001 0.00038 0.00039 3.06848 D11 -1.18082 -0.00001 -0.00015 -0.00036 -0.00051 -1.18133 D12 0.93488 -0.00001 -0.00017 -0.00037 -0.00054 0.93435 D13 2.97803 0.00000 -0.00013 -0.00030 -0.00043 2.97760 D14 3.00207 0.00000 -0.00016 -0.00029 -0.00045 3.00162 D15 -1.16541 0.00000 -0.00018 -0.00030 -0.00047 -1.16589 D16 0.87773 0.00001 -0.00014 -0.00023 -0.00036 0.87737 D17 0.95458 0.00000 -0.00016 -0.00028 -0.00044 0.95413 D18 3.07028 0.00000 -0.00017 -0.00029 -0.00046 3.06981 D19 -1.16976 0.00001 -0.00014 -0.00022 -0.00035 -1.17012 D20 -2.10857 0.00001 0.00024 -0.00035 -0.00011 -2.10868 D21 1.01707 0.00000 0.00021 -0.00058 -0.00037 1.01670 D22 2.06978 0.00002 0.00025 -0.00024 0.00001 2.06979 D23 -1.08777 0.00001 0.00022 -0.00047 -0.00025 -1.08802 D24 0.01163 -0.00001 0.00024 -0.00054 -0.00031 0.01132 D25 3.13727 -0.00002 0.00021 -0.00077 -0.00056 3.13670 D26 3.13203 -0.00001 0.00002 -0.00021 -0.00020 3.13184 D27 -0.01111 0.00000 -0.00010 -0.00004 -0.00014 -0.01125 D28 0.00705 0.00000 0.00005 0.00002 0.00007 0.00712 D29 -3.13610 0.00001 -0.00006 0.00019 0.00013 -3.13597 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.824331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5531 -DE/DX = 0.0001 ! ! R7 R(6,15) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,16) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5084 -DE/DX = 0.0 ! ! R10 R(7,13) 1.0872 -DE/DX = 0.0 ! ! R11 R(7,14) 1.0844 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3163 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0751 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7831 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8407 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.376 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6714 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.0365 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2914 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.8664 -DE/DX = 0.0 ! ! A8 A(2,6,15) 109.069 -DE/DX = 0.0 ! ! A9 A(2,6,16) 110.2781 -DE/DX = 0.0 ! ! A10 A(7,6,15) 108.4604 -DE/DX = 0.0 ! ! A11 A(7,6,16) 109.1884 -DE/DX = 0.0 ! ! A12 A(15,6,16) 107.8774 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.7919 -DE/DX = 0.0 ! ! A14 A(6,7,13) 108.6447 -DE/DX = 0.0 ! ! A15 A(6,7,14) 109.3284 -DE/DX = 0.0 ! ! A16 A(8,7,13) 109.7156 -DE/DX = 0.0 ! ! A17 A(8,7,14) 109.7399 -DE/DX = 0.0 ! ! A18 A(13,7,14) 107.5171 -DE/DX = 0.0 ! ! A19 A(7,8,9) 124.5283 -DE/DX = 0.0 ! ! A20 A(7,8,12) 115.5503 -DE/DX = 0.0 ! ! A21 A(9,8,12) 119.9152 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.7771 -DE/DX = 0.0 ! ! A23 A(8,9,11) 121.9618 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.2611 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9907 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.3189 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1748 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.8465 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 117.1971 -DE/DX = 0.0 ! ! D6 D(1,2,6,15) -122.8206 -DE/DX = 0.0 ! ! D7 D(1,2,6,16) -4.5273 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -62.4874 -DE/DX = 0.0 ! ! D9 D(5,2,6,15) 57.4949 -DE/DX = 0.0 ! ! D10 D(5,2,6,16) 175.7882 -DE/DX = 0.0 ! ! D11 D(2,6,7,8) -67.6558 -DE/DX = 0.0 ! ! D12 D(2,6,7,13) 53.5649 -DE/DX = 0.0 ! ! D13 D(2,6,7,14) 170.6285 -DE/DX = 0.0 ! ! D14 D(15,6,7,8) 172.006 -DE/DX = 0.0 ! ! D15 D(15,6,7,13) -66.7733 -DE/DX = 0.0 ! ! D16 D(15,6,7,14) 50.2904 -DE/DX = 0.0 ! ! D17 D(16,6,7,8) 54.6931 -DE/DX = 0.0 ! ! D18 D(16,6,7,13) 175.9138 -DE/DX = 0.0 ! ! D19 D(16,6,7,14) -67.0225 -DE/DX = 0.0 ! ! D20 D(6,7,8,9) -120.8121 -DE/DX = 0.0 ! ! D21 D(6,7,8,12) 58.2738 -DE/DX = 0.0 ! ! D22 D(13,7,8,9) 118.5894 -DE/DX = 0.0 ! ! D23 D(13,7,8,12) -62.3246 -DE/DX = 0.0 ! ! D24 D(14,7,8,9) 0.6662 -DE/DX = 0.0 ! ! D25 D(14,7,8,12) 179.7521 -DE/DX = 0.0 ! ! D26 D(7,8,9,10) 179.4524 -DE/DX = 0.0 ! ! D27 D(7,8,9,11) -0.6365 -DE/DX = 0.0 ! ! D28 D(12,8,9,10) 0.4038 -DE/DX = 0.0 ! ! D29 D(12,8,9,11) -179.685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.716089 -0.284371 -0.400730 2 6 0 -5.972924 0.778727 -0.175791 3 1 0 -7.580217 -0.507698 0.197539 4 1 0 -6.493501 -0.973611 -1.193006 5 1 0 -5.113641 0.969801 -0.796779 6 6 0 -6.216756 1.790982 0.916859 7 6 0 -5.045464 1.835769 1.935763 8 6 0 -4.954339 0.563205 2.740517 9 6 0 -5.042108 0.502200 4.052486 10 1 0 -4.979666 -0.430372 4.580489 11 1 0 -5.178698 1.381642 4.655073 12 1 0 -4.822857 -0.338116 2.169475 13 1 0 -4.117374 1.992953 1.391759 14 1 0 -5.180852 2.681087 2.601314 15 1 0 -6.322717 2.776262 0.470847 16 1 0 -7.136894 1.562733 1.441753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.074485 2.092285 0.000000 4 H 1.073451 2.091989 1.825278 0.000000 5 H 2.073075 1.077266 3.042312 2.416165 0.000000 6 C 2.508479 1.509304 2.767738 3.488709 2.197216 7 C 3.570039 2.536962 3.865000 4.447316 2.867287 8 C 3.699943 3.096581 3.809042 4.494821 3.564149 9 C 4.822036 4.338342 4.724670 5.639126 4.872283 10 H 5.277217 5.007063 5.096969 5.993334 5.558188 11 H 5.540786 4.932701 5.404304 6.440182 5.467773 12 H 3.192674 2.840821 3.394160 3.808042 3.254822 13 H 3.892627 2.715626 4.435166 4.596465 2.613253 14 H 4.490341 3.458130 4.658694 5.429247 3.805267 15 H 3.206535 2.128530 3.527095 4.105986 2.516356 16 H 2.642652 2.141480 2.455868 3.713347 3.075085 6 7 8 9 10 6 C 0.000000 7 C 1.553092 0.000000 8 C 2.535126 1.508427 0.000000 9 C 3.587884 2.501786 1.316316 0.000000 10 H 4.459483 3.483433 2.091252 1.073489 0.000000 11 H 3.901200 2.760187 2.094207 1.074796 1.824437 12 H 2.836382 2.197715 1.075060 2.073627 2.417869 13 H 2.161881 1.087198 2.136314 3.186996 4.096835 14 H 2.168588 1.084366 2.134505 2.621583 3.693073 15 H 1.086707 2.159139 3.452750 4.431643 5.382885 16 H 1.083635 2.166258 2.729358 3.511237 4.298578 11 12 13 14 15 11 H 0.000000 12 H 3.043417 0.000000 13 H 3.485589 2.556645 0.000000 14 H 2.430327 3.070868 1.751438 0.000000 15 H 4.556478 3.851528 2.514993 2.419050 0.000000 16 H 3.767327 3.081814 3.050425 2.534048 1.754479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275758 -0.969842 -0.133077 2 6 0 1.696943 0.135354 0.287144 3 1 0 2.043187 -1.402391 -1.088760 4 1 0 3.007299 -1.486344 0.458845 5 1 0 1.955702 0.539343 1.251685 6 6 0 0.659636 0.916657 -0.481984 7 6 0 -0.702764 0.958140 0.262490 8 6 0 -1.352494 -0.402074 0.317481 9 6 0 -2.537530 -0.683603 -0.181636 10 1 0 -2.954649 -1.671125 -0.125171 11 1 0 -3.142078 0.060968 -0.666736 12 1 0 -0.773282 -1.173779 0.791548 13 1 0 -0.536216 1.326126 1.271869 14 1 0 -1.362847 1.659447 -0.235816 15 1 0 1.010124 1.936619 -0.615277 16 1 0 0.515463 0.483349 -1.464696 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062088 1.9304246 1.6597328 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16829 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97709 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74782 -0.65287 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54807 -0.52245 -0.50765 -0.47396 Alpha occ. eigenvalues -- -0.46476 -0.36989 -0.35247 Alpha virt. eigenvalues -- 0.18425 0.19626 0.29150 0.30098 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33293 0.35812 0.36379 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38939 0.43561 0.50521 0.52542 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86673 0.87431 0.94279 Alpha virt. eigenvalues -- 0.95007 0.96968 1.01305 1.02705 1.04079 Alpha virt. eigenvalues -- 1.08680 1.10369 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17223 1.19480 1.29574 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40004 1.40323 1.43617 Alpha virt. eigenvalues -- 1.44693 1.53736 1.59663 1.63877 1.66008 Alpha virt. eigenvalues -- 1.73931 1.77058 2.01317 2.08163 2.33005 Alpha virt. eigenvalues -- 2.48424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195622 0.541995 0.399402 0.395999 -0.041065 -0.078867 2 C 0.541995 5.288854 -0.054371 -0.051587 0.397754 0.270182 3 H 0.399402 -0.054371 0.464947 -0.021368 0.002299 -0.001786 4 H 0.395999 -0.051587 -0.021368 0.466350 -0.002097 0.002579 5 H -0.041065 0.397754 0.002299 -0.002097 0.460437 -0.040641 6 C -0.078867 0.270182 -0.001786 0.002579 -0.040641 5.455922 7 C 0.000613 -0.091499 0.000001 -0.000071 0.000040 0.248801 8 C 0.000112 -0.000169 0.000067 0.000002 0.000154 -0.090435 9 C 0.000054 0.000198 0.000004 0.000000 0.000000 0.000542 10 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 11 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000013 12 H 0.001669 0.004255 0.000050 0.000035 0.000078 -0.001717 13 H 0.000180 -0.001455 0.000006 0.000000 0.001978 -0.048726 14 H -0.000048 0.003526 0.000000 0.000001 -0.000038 -0.037507 15 H 0.001059 -0.048679 0.000055 -0.000063 -0.000655 0.386857 16 H 0.001850 -0.048858 0.002247 0.000054 0.002210 0.388728 7 8 9 10 11 12 1 C 0.000613 0.000112 0.000054 0.000000 0.000000 0.001669 2 C -0.091499 -0.000169 0.000198 0.000001 -0.000001 0.004255 3 H 0.000001 0.000067 0.000004 0.000000 0.000000 0.000050 4 H -0.000071 0.000002 0.000000 0.000000 0.000000 0.000035 5 H 0.000040 0.000154 0.000000 0.000000 0.000000 0.000078 6 C 0.248801 -0.090435 0.000542 -0.000070 0.000013 -0.001717 7 C 5.462705 0.265671 -0.080384 0.002671 -0.001841 -0.039525 8 C 0.265671 5.290673 0.544561 -0.051770 -0.054819 0.394996 9 C -0.080384 0.544561 5.195740 0.396774 0.399799 -0.038967 10 H 0.002671 -0.051770 0.396774 0.467847 -0.021973 -0.001941 11 H -0.001841 -0.054819 0.399799 -0.021973 0.472540 0.002189 12 H -0.039525 0.394996 -0.038967 -0.001941 0.002189 0.441877 13 H 0.383749 -0.048387 0.000667 -0.000066 0.000083 -0.000052 14 H 0.393973 -0.050615 0.001972 0.000058 0.002397 0.002173 15 H -0.044849 0.004085 -0.000026 0.000001 -0.000001 0.000020 16 H -0.041358 -0.000313 0.000864 -0.000011 0.000046 0.000337 13 14 15 16 1 C 0.000180 -0.000048 0.001059 0.001850 2 C -0.001455 0.003526 -0.048679 -0.048858 3 H 0.000006 0.000000 0.000055 0.002247 4 H 0.000000 0.000001 -0.000063 0.000054 5 H 0.001978 -0.000038 -0.000655 0.002210 6 C -0.048726 -0.037507 0.386857 0.388728 7 C 0.383749 0.393973 -0.044849 -0.041358 8 C -0.048387 -0.050615 0.004085 -0.000313 9 C 0.000667 0.001972 -0.000026 0.000864 10 H -0.000066 0.000058 0.000001 -0.000011 11 H 0.000083 0.002397 -0.000001 0.000046 12 H -0.000052 0.002173 0.000020 0.000337 13 H 0.514324 -0.023303 -0.000460 0.003159 14 H -0.023303 0.491689 -0.002191 -0.000749 15 H -0.000460 -0.002191 0.503818 -0.021916 16 H 0.003159 -0.000749 -0.021916 0.489442 Mulliken charges: 1 1 C -0.418574 2 C -0.210147 3 H 0.208449 4 H 0.210167 5 H 0.219546 6 C -0.453875 7 C -0.458700 8 C -0.203814 9 C -0.421799 10 H 0.208479 11 H 0.201569 12 H 0.234523 13 H 0.218302 14 H 0.218662 15 H 0.222945 16 H 0.224268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000041 2 C 0.009399 6 C -0.006661 7 C -0.021736 8 C 0.030709 9 C -0.011751 Electronic spatial extent (au): = 771.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1583 Y= 0.2968 Z= 0.0521 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0505 YY= -37.4383 ZZ= -39.2165 XY= -0.8889 XZ= 2.1016 YZ= 0.1615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1487 YY= 1.4635 ZZ= -0.3147 XY= -0.8889 XZ= 2.1016 YZ= 0.1615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7486 YYY= -0.4717 ZZZ= 0.0858 XYY= -0.1288 XXY= -4.9295 XXZ= -1.0546 XZZ= 4.0000 YZZ= 0.8124 YYZ= -0.1297 XYZ= 1.8116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7750 YYYY= -212.9246 ZZZZ= -90.0209 XXXY= -11.2014 XXXZ= 30.2970 YYYX= 2.8041 YYYZ= -1.4258 ZZZX= 2.5803 ZZZY= 2.9649 XXYY= -148.5140 XXZZ= -145.8470 YYZZ= -50.9659 XXYZ= -1.3058 YYXZ= -0.0261 ZZXY= -3.3524 N-N= 2.176659289639D+02 E-N=-9.735487643440D+02 KE= 2.312811620116D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|MYH11|05-Nov-2014| 0||# opt hf/3-21g geom=connectivity||gauche3||0,1|C,-6.7160889245,-0.2 843711869,-0.4007295135|C,-5.9729239682,0.7787274722,-0.1757907426|H,- 7.5802167306,-0.5076976544,0.1975392748|H,-6.4935010846,-0.9736106579, -1.1930057957|H,-5.1136413372,0.9698005511,-0.7967794543|C,-6.21675620 31,1.7909823621,0.9168594002|C,-5.0454641979,1.8357692448,1.9357628771 |C,-4.9543386962,0.5632045314,2.7405165042|C,-5.0421076836,0.502200049 3,4.0524857715|H,-4.9796657218,-0.4303723114,4.5804891822|H,-5.1786984 96,1.3816417111,4.655072848|H,-4.8228570303,-0.3381160029,2.1694753044 |H,-4.1173739273,1.9929534955,1.3917590049|H,-5.1808515645,2.681086922 2,2.6013139796|H,-6.3227169434,2.7762624018,0.4708470585|H,-7.13689415 07,1.5627331019,1.4417527405||Version=EM64W-G09RevD.01|State=1-A|HF=-2 31.6926612|RMSD=7.766e-009|RMSF=2.607e-005|Dipole=0.013289,0.1039326,- 0.0833819|Quadrupole=-1.2017923,1.1726171,0.0291752,0.4458121,-1.37701 9,0.6095256|PG=C01 [X(C6H10)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 05 18:50:36 2014.