Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12311 0.49242 0. H 0.23355 -0.51639 0. H -1.19311 0.49244 0. C 0.39024 1.21838 1.2574 H 1.46023 1.21667 1.25838 H 0.03518 2.22775 1.25643 C 0.39024 1.21838 -1.2574 H 1.00512 2.0883 -1.15712 C 0.06587 0.75922 -2.4905 H 0.32801 1.32292 -3.36137 H -0.45416 -0.17022 -2.59357 C -0.1254 0.49405 2.51481 H -0.74201 -0.37465 2.41452 C 0.19912 0.95311 3.7479 H 0.08162 0.32366 4.60516 H 0.57413 1.94842 3.86464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4713 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(4,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 59.8889 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.1111 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 59.8889 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -120.0129 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 59.9871 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 119.9871 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -60.0129 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.0129 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 179.9871 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -0.0204 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 179.9796 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -120.0204 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 59.9796 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 119.9796 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -60.0204 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 173.0776 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -6.9224 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -6.9224 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 173.0776 estimate D2E/DX2 ! ! D26 D(4,12,14,15) -163.0614 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 16.9386 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 16.9386 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -163.0614 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123106 0.492424 0.000000 2 1 0 0.233548 -0.516386 0.000000 3 1 0 -1.193106 0.492437 0.000000 4 6 0 0.390236 1.218381 1.257405 5 1 0 1.460234 1.216673 1.258383 6 1 0 0.035180 2.227754 1.256428 7 6 0 0.390236 1.218381 -1.257405 8 1 0 1.005122 2.088299 -1.157121 9 6 0 0.065871 0.759215 -2.490499 10 1 0 0.328013 1.322923 -3.361370 11 1 0 -0.454158 -0.170217 -2.593574 12 6 0 -0.125403 0.494051 2.514808 13 1 0 -0.742014 -0.374646 2.414522 14 6 0 0.199117 0.953106 3.747903 15 1 0 0.081621 0.323659 4.605161 16 1 0 0.574125 1.948415 3.864637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468153 3.024609 1.070000 0.000000 6 H 2.148263 3.024609 2.469538 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514810 2.733878 8 H 2.271265 2.952734 2.952611 2.639087 2.607972 9 C 2.511867 2.803188 2.803352 3.789833 4.025871 10 H 3.491711 3.832856 3.781840 4.620377 4.757660 11 H 2.697279 2.705439 2.777010 4.179862 4.519507 12 C 2.514810 2.733878 2.732078 1.540000 2.148263 13 H 2.639086 2.608013 2.604849 2.271265 2.952770 14 C 3.789832 4.025837 4.024584 2.511867 2.803140 15 H 4.612798 4.683617 4.781310 3.478971 3.728133 16 H 4.188253 4.596374 4.492037 2.713747 2.848367 6 7 8 9 10 6 H 0.000000 7 C 2.732079 0.000000 8 H 2.604890 1.070000 0.000000 9 C 4.024551 1.355200 2.103938 0.000000 10 H 4.714713 2.107479 2.429607 1.070000 0.000000 11 H 4.562042 2.103938 3.048572 1.070000 1.852234 12 C 2.148263 3.875581 4.159661 5.015974 5.951645 13 H 2.952575 4.159660 4.677095 5.098780 6.114542 14 C 2.803400 5.015975 5.098781 6.242837 7.120051 15 H 3.852499 5.938472 6.096778 7.109033 8.032736 16 H 2.677918 5.177072 5.042160 6.485389 7.257202 11 12 13 14 15 11 H 0.000000 12 C 5.161870 0.000000 13 H 5.020526 1.070000 0.000000 14 C 6.473249 1.355200 2.103938 0.000000 15 H 7.235521 2.107479 2.442315 1.070000 0.000000 16 H 6.874188 2.103938 3.038366 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625818 0.448242 -0.018200 2 1 0 -0.621182 1.103494 0.827686 3 1 0 -0.622474 1.027318 -0.917955 4 6 0 0.625818 -0.448167 0.019991 5 1 0 0.623462 -1.025825 0.920661 6 1 0 0.620196 -1.104751 -0.824855 7 6 0 -1.888939 -0.431859 0.021141 8 1 0 -1.795538 -1.496773 0.067334 9 6 0 -3.118376 0.137782 -0.002543 10 1 0 -3.993260 -0.472446 -0.086799 11 1 0 -3.214525 1.201421 0.063239 12 6 0 1.888935 0.431809 -0.022162 13 1 0 1.795531 1.496629 -0.070466 14 6 0 3.118373 -0.137823 0.001713 15 1 0 3.979568 0.449488 0.243184 16 1 0 3.228258 -1.178459 -0.221675 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9299027 1.2870855 1.2279691 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 210.5384664180 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721954. 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) = -231.670170144 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17737 -11.17725 -11.16596 -11.16569 -11.15945 Alpha occ. eigenvalues -- -11.15929 -1.09370 -1.04151 -0.97237 -0.85524 Alpha occ. eigenvalues -- -0.77470 -0.75037 -0.63964 -0.63543 -0.61694 Alpha occ. eigenvalues -- -0.58790 -0.56022 -0.52205 -0.50335 -0.48889 Alpha occ. eigenvalues -- -0.45959 -0.35150 -0.34597 Alpha virt. eigenvalues -- 0.16060 0.18613 0.28463 0.29573 0.30544 Alpha virt. eigenvalues -- 0.31598 0.32557 0.34199 0.36164 0.37242 Alpha virt. eigenvalues -- 0.39310 0.42027 0.45154 0.46734 0.50737 Alpha virt. eigenvalues -- 0.57506 0.57851 0.88774 0.90079 0.94300 Alpha virt. eigenvalues -- 0.95770 0.99932 1.00168 1.03331 1.05679 Alpha virt. eigenvalues -- 1.06803 1.09117 1.09665 1.10090 1.14908 Alpha virt. eigenvalues -- 1.19910 1.22307 1.29130 1.33244 1.34006 Alpha virt. eigenvalues -- 1.37814 1.39146 1.40977 1.41544 1.43916 Alpha virt. eigenvalues -- 1.44128 1.46459 1.58549 1.63823 1.65156 Alpha virt. eigenvalues -- 1.73333 1.75738 2.01463 2.05279 2.14939 Alpha virt. eigenvalues -- 2.63160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447313 0.386509 0.389059 0.240864 -0.046182 -0.042490 2 H 0.386509 0.490787 -0.023752 -0.043950 -0.001918 0.003195 3 H 0.389059 -0.023752 0.487593 -0.044617 0.003107 -0.001920 4 C 0.240864 -0.043950 -0.044617 5.450067 0.391760 0.383521 5 H -0.046182 -0.001918 0.003107 0.391760 0.485134 -0.023815 6 H -0.042490 0.003195 -0.001920 0.383521 -0.023815 0.493800 7 C 0.272293 -0.045402 -0.043833 -0.075827 -0.000327 -0.000986 8 H -0.033415 0.001688 0.001493 -0.003154 0.001065 0.001135 9 C -0.087440 -0.000930 -0.002626 0.003444 0.000035 0.000072 10 H 0.002537 -0.000019 -0.000012 -0.000069 0.000000 0.000000 11 H -0.001177 0.000950 0.000578 0.000010 0.000002 0.000002 12 C -0.075610 -0.000749 -0.000532 0.271314 -0.043265 -0.046136 13 H -0.002965 0.001220 0.000983 -0.034362 0.001347 0.001854 14 C 0.003513 0.000076 0.000029 -0.088619 -0.003725 0.000230 15 H -0.000072 0.000000 0.000000 0.002664 -0.000010 -0.000024 16 H 0.000019 0.000002 0.000001 -0.001379 0.000362 0.001247 7 8 9 10 11 12 1 C 0.272293 -0.033415 -0.087440 0.002537 -0.001177 -0.075610 2 H -0.045402 0.001688 -0.000930 -0.000019 0.000950 -0.000749 3 H -0.043833 0.001493 -0.002626 -0.000012 0.000578 -0.000532 4 C -0.075827 -0.003154 0.003444 -0.000069 0.000010 0.271314 5 H -0.000327 0.001065 0.000035 0.000000 0.000002 -0.043265 6 H -0.000986 0.001135 0.000072 0.000000 0.000002 -0.046136 7 C 5.283709 0.399794 0.540668 -0.050037 -0.055159 0.004526 8 H 0.399794 0.447041 -0.039711 -0.001391 0.002026 0.000062 9 C 0.540668 -0.039711 5.218112 0.393774 0.400272 -0.000073 10 H -0.050037 -0.001391 0.393774 0.463826 -0.019230 0.000000 11 H -0.055159 0.002026 0.400272 -0.019230 0.464822 0.000001 12 C 0.004526 0.000062 -0.000073 0.000000 0.000001 5.288981 13 H 0.000060 0.000002 -0.000001 0.000000 0.000000 0.398787 14 C -0.000074 -0.000001 0.000000 0.000000 0.000000 0.540145 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.050621 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.056204 13 14 15 16 1 C -0.002965 0.003513 -0.000072 0.000019 2 H 0.001220 0.000076 0.000000 0.000002 3 H 0.000983 0.000029 0.000000 0.000001 4 C -0.034362 -0.088619 0.002664 -0.001379 5 H 0.001347 -0.003725 -0.000010 0.000362 6 H 0.001854 0.000230 -0.000024 0.001247 7 C 0.000060 -0.000074 0.000000 0.000001 8 H 0.000002 -0.000001 0.000000 0.000000 9 C -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398787 0.540145 -0.050621 -0.056204 13 H 0.448829 -0.040296 -0.001569 0.002143 14 C -0.040296 5.224114 0.392622 0.398899 15 H -0.001569 0.392622 0.465683 -0.019869 16 H 0.002143 0.398899 -0.019869 0.467357 Mulliken charges: 1 1 C -0.452757 2 H 0.232292 3 H 0.234450 4 C -0.451667 5 H 0.236430 6 H 0.230318 7 C -0.229406 8 H 0.223367 9 C -0.425596 10 H 0.210622 11 H 0.206904 12 C -0.230627 13 H 0.223967 14 C -0.426914 15 H 0.211196 16 H 0.207421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013985 4 C 0.015081 7 C -0.006039 9 C -0.008070 12 C -0.006660 14 C -0.008297 Electronic spatial extent (au): = 962.7556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0040 Y= -0.0002 Z= 0.0075 Tot= 0.0085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3208 YY= -36.1117 ZZ= -42.2640 XY= -0.0751 XZ= 0.3448 YZ= 0.3274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0886 YY= 3.1204 ZZ= -3.0318 XY= -0.0751 XZ= 0.3448 YZ= 0.3274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5064 YYY= 0.1038 ZZZ= 0.0356 XYY= -0.3276 XXY= -0.3033 XXZ= 0.9785 XZZ= 0.4468 YZZ= -0.0340 YYZ= -0.2134 XYZ= 0.9264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1109.1170 YYYY= -108.0282 ZZZZ= -56.8247 XXXY= 6.7274 XXXZ= 12.7729 YYYX= -0.1107 YYYZ= 0.4904 ZZZX= 0.7127 ZZZY= 0.0491 XXYY= -198.3508 XXZZ= -233.8870 YYZZ= -27.8348 XXYZ= 6.2315 YYXZ= -1.6378 ZZXY= -2.2838 N-N= 2.105384664180D+02 E-N=-9.591478197884D+02 KE= 2.311393156610D+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 0.024283669 0.027749482 -0.008474408 2 1 0.001778713 -0.010430381 0.000361464 3 1 -0.009531214 -0.000916565 -0.000674367 4 6 -0.029503178 -0.024237836 0.008239334 5 1 0.008947112 0.000418126 0.001408538 6 1 -0.001401565 0.011284137 -0.000964753 7 6 -0.024397129 -0.035156280 -0.043332200 8 1 -0.002620184 0.004906669 0.003755526 9 6 0.017161750 0.023873936 0.045575049 10 1 0.002766561 -0.004847260 -0.004833808 11 1 -0.005656878 0.000636183 -0.004796466 12 6 0.023846041 0.034415638 0.041500795 13 1 0.008313264 -0.009283202 -0.004020515 14 6 -0.016904462 -0.022912637 -0.043849535 15 1 -0.009949776 0.006632174 0.006391893 16 1 0.012867276 -0.002132182 0.003713454 ------------------------------------------------------------------- Cartesian Forces: Max 0.045575049 RMS 0.018779160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042784056 RMS 0.009281183 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.42059174D-02 EMin= 2.36824119D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06554810 RMS(Int)= 0.00513871 Iteration 2 RMS(Cart)= 0.00591952 RMS(Int)= 0.00015262 Iteration 3 RMS(Cart)= 0.00005286 RMS(Int)= 0.00014474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01043 0.00000 0.02630 0.02630 2.04830 R2 2.02201 0.00953 0.00000 0.02404 0.02404 2.04604 R3 2.91018 0.00614 0.00000 0.01984 0.01984 2.93001 R4 2.91018 -0.00627 0.00000 -0.02028 -0.02028 2.88990 R5 2.02201 0.00895 0.00000 0.02257 0.02257 2.04457 R6 2.02201 0.01111 0.00000 0.02802 0.02802 2.05003 R7 2.91018 -0.00619 0.00000 -0.02002 -0.02002 2.89016 R8 2.02201 0.00284 0.00000 0.00715 0.00715 2.02916 R9 2.56096 -0.04278 0.00000 -0.07593 -0.07593 2.48503 R10 2.02201 0.00206 0.00000 0.00519 0.00519 2.02720 R11 2.02201 0.00266 0.00000 0.00671 0.00671 2.02871 R12 2.02201 0.00312 0.00000 0.00788 0.00788 2.02988 R13 2.56096 -0.04029 0.00000 -0.07150 -0.07150 2.48946 R14 2.02201 0.00231 0.00000 0.00583 0.00583 2.02784 R15 2.02201 0.00293 0.00000 0.00739 0.00739 2.02940 A1 1.91063 0.00088 0.00000 -0.01531 -0.01562 1.89502 A2 1.91063 -0.00346 0.00000 -0.01052 -0.01081 1.89983 A3 1.91063 -0.00323 0.00000 -0.00709 -0.00737 1.90327 A4 1.91063 -0.00279 0.00000 -0.00833 -0.00834 1.90229 A5 1.91063 -0.00440 0.00000 -0.01776 -0.01794 1.89269 A6 1.91063 0.01300 0.00000 0.05901 0.05885 1.96949 A7 1.91063 -0.00231 0.00000 -0.00713 -0.00691 1.90372 A8 1.91063 -0.00387 0.00000 -0.01088 -0.01145 1.89919 A9 1.91063 0.01307 0.00000 0.05938 0.05918 1.96982 A10 1.91063 0.00084 0.00000 -0.01585 -0.01612 1.89451 A11 1.91063 -0.00539 0.00000 -0.02701 -0.02708 1.88355 A12 1.91063 -0.00234 0.00000 0.00149 0.00108 1.91171 A13 2.09241 -0.01073 0.00000 -0.04867 -0.04867 2.04374 A14 2.09836 0.01437 0.00000 0.05885 0.05885 2.15721 A15 2.09241 -0.00364 0.00000 -0.01019 -0.01019 2.08223 A16 2.09836 0.00353 0.00000 0.01914 0.01914 2.11750 A17 2.09241 0.00311 0.00000 0.01687 0.01687 2.10929 A18 2.09241 -0.00664 0.00000 -0.03602 -0.03602 2.05639 A19 2.09241 -0.01089 0.00000 -0.04965 -0.04967 2.04275 A20 2.09836 0.01418 0.00000 0.05808 0.05806 2.15642 A21 2.09241 -0.00329 0.00000 -0.00843 -0.00845 2.08397 A22 2.09836 0.00372 0.00000 0.02020 0.02020 2.11855 A23 2.09241 0.00313 0.00000 0.01698 0.01698 2.10939 A24 2.09241 -0.00685 0.00000 -0.03717 -0.03717 2.05524 D1 1.04526 0.00251 0.00000 0.02862 0.02863 1.07389 D2 3.13965 -0.00025 0.00000 -0.00182 -0.00182 3.13783 D3 -1.04914 0.00252 0.00000 0.02970 0.02966 -1.01948 D4 3.13965 -0.00025 0.00000 -0.00168 -0.00167 3.13798 D5 -1.04914 -0.00300 0.00000 -0.03212 -0.03212 -1.08126 D6 1.04526 -0.00023 0.00000 -0.00060 -0.00064 1.04461 D7 -1.04914 0.00062 0.00000 0.00760 0.00764 -1.04149 D8 1.04526 -0.00214 0.00000 -0.02284 -0.02281 1.02245 D9 3.13965 0.00063 0.00000 0.00868 0.00867 -3.13486 D10 -2.09462 -0.00182 0.00000 -0.01967 -0.01968 -2.11430 D11 1.04697 -0.00197 0.00000 -0.02380 -0.02378 1.02319 D12 2.09417 0.00178 0.00000 0.01430 0.01414 2.10832 D13 -1.04742 0.00163 0.00000 0.01016 0.01005 -1.03738 D14 -0.00022 -0.00007 0.00000 -0.00076 -0.00065 -0.00087 D15 3.14137 -0.00022 0.00000 -0.00489 -0.00475 3.13662 D16 -0.00036 0.00008 0.00000 0.00026 -0.00003 -0.00039 D17 3.14124 0.00049 0.00000 0.01151 0.01113 -3.13082 D18 -2.09475 -0.00179 0.00000 -0.01084 -0.01057 -2.10532 D19 1.04684 -0.00139 0.00000 0.00042 0.00059 1.04743 D20 2.09404 0.00191 0.00000 0.02420 0.02437 2.11841 D21 -1.04755 0.00232 0.00000 0.03546 0.03552 -1.01203 D22 3.02077 0.00444 0.00000 0.08772 0.08774 3.10852 D23 -0.12082 0.00447 0.00000 0.08818 0.08821 -0.03261 D24 -0.12082 0.00429 0.00000 0.08358 0.08356 -0.03726 D25 3.02077 0.00432 0.00000 0.08405 0.08402 3.10480 D26 -2.84596 -0.01095 0.00000 -0.21615 -0.21622 -3.06218 D27 0.29563 -0.01097 0.00000 -0.21673 -0.21680 0.07883 D28 0.29563 -0.01054 0.00000 -0.20489 -0.20482 0.09082 D29 -2.84596 -0.01057 0.00000 -0.20547 -0.20540 -3.05136 Item Value Threshold Converged? Maximum Force 0.042784 0.000450 NO RMS Force 0.009281 0.000300 NO Maximum Displacement 0.296881 0.001800 NO RMS Displacement 0.068040 0.001200 NO Predicted change in Energy=-1.517722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110631 0.497840 -0.015253 2 1 0 0.266080 -0.518501 -0.011876 3 1 0 -1.192840 0.464571 -0.015468 4 6 0 0.371911 1.215290 1.271781 5 1 0 1.453411 1.246043 1.275128 6 1 0 -0.002242 2.233538 1.265947 7 6 0 0.352149 1.197430 -1.293953 8 1 0 0.944144 2.085829 -1.178617 9 6 0 0.067376 0.766273 -2.503205 10 1 0 0.385847 1.302666 -3.375928 11 1 0 -0.493968 -0.137368 -2.647538 12 6 0 -0.082770 0.510750 2.550831 13 1 0 -0.671329 -0.380291 2.434724 14 6 0 0.199278 0.946343 3.761680 15 1 0 -0.075482 0.386626 4.635028 16 1 0 0.714584 1.877429 3.905996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083916 0.000000 3 H 1.082720 1.759231 0.000000 4 C 1.550496 2.159863 2.160796 0.000000 5 H 2.161277 2.485910 3.046142 1.081942 0.000000 6 H 2.160061 3.046070 2.487728 1.084828 1.759021 7 C 1.529269 2.143723 2.135088 2.565872 2.795589 8 H 2.233310 2.933188 2.923713 2.662657 2.643002 9 C 2.508715 2.810134 2.804997 3.813775 4.053033 10 H 3.491185 3.827250 3.806225 4.648551 4.772339 11 H 2.734842 2.769413 2.789004 4.235622 4.592757 12 C 2.566267 2.783616 2.796476 1.529405 2.127892 13 H 2.662308 2.623678 2.643711 2.233084 2.916186 14 C 3.816074 4.048451 4.054250 2.510325 2.801002 15 H 4.651743 4.746539 4.783479 3.492603 3.790124 16 H 4.237976 4.614256 4.583919 2.737689 2.804636 6 7 8 9 10 6 H 0.000000 7 C 2.784277 0.000000 8 H 2.625521 1.073784 0.000000 9 C 4.045271 1.315022 2.065062 0.000000 10 H 4.750172 2.084905 2.398585 1.072747 0.000000 11 H 4.601994 2.080815 3.027952 1.073548 1.838022 12 C 2.150676 3.929764 4.176626 5.062718 5.997766 13 H 2.940377 4.176092 4.663447 5.122835 6.141144 14 C 2.815344 5.064172 5.124431 6.268860 7.148931 15 H 3.842805 5.999424 6.142101 7.149749 8.076346 16 H 2.758716 5.256731 5.094058 6.536926 7.311965 11 12 13 14 15 11 H 0.000000 12 C 5.254729 0.000000 13 H 5.091155 1.074168 0.000000 14 C 6.537055 1.317364 2.068508 0.000000 15 H 7.313376 2.087903 2.405105 1.073086 0.000000 16 H 6.961954 2.083280 3.030296 1.073912 1.837984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642245 0.435232 -0.010704 2 1 0 -0.634002 1.088666 0.854067 3 1 0 -0.642432 1.046118 -0.904629 4 6 0 0.641431 -0.434214 0.006059 5 1 0 0.644761 -1.042610 0.900732 6 1 0 0.630722 -1.090621 -0.857578 7 6 0 -1.924192 -0.398435 0.005840 8 1 0 -1.813000 -1.466259 0.025868 9 6 0 -3.131421 0.122969 0.001317 10 1 0 -4.006639 -0.497068 -0.016915 11 1 0 -3.271533 1.187242 0.015402 12 6 0 1.923752 0.399261 -0.000996 13 1 0 1.811802 1.467464 -0.016704 14 6 0 3.132556 -0.124420 -0.001163 15 1 0 4.008516 0.491725 0.066459 16 1 0 3.272517 -1.187021 -0.068818 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9607813 1.2650246 1.2109268 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 210.6230013607 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001921 -0.000045 -0.000206 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721845. 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) = -231.684222112 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.005390042 0.005798253 -0.000032845 2 1 -0.001395696 -0.001508612 0.000359377 3 1 -0.001582304 -0.001990120 0.001181356 4 6 -0.006338737 -0.004997008 0.000213611 5 1 0.002085684 0.002169442 -0.001824883 6 1 0.001381906 0.000893115 0.000176141 7 6 -0.000704633 -0.003069847 0.004317583 8 1 -0.000492972 0.002284715 0.001895635 9 6 0.000771198 0.001061398 0.001972699 10 1 0.000290467 -0.002254440 -0.001365630 11 1 -0.001658473 0.000196664 -0.003278256 12 6 -0.000249425 0.004932066 -0.001830860 13 1 0.002699373 -0.003396795 -0.001591373 14 6 -0.001448610 -0.001934653 -0.004302401 15 1 -0.002189765 0.003188018 0.001128303 16 1 0.003441947 -0.001372196 0.002981542 ------------------------------------------------------------------- Cartesian Forces: Max 0.006338737 RMS 0.002627205 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 0.004623744 RMS 0.001895074 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= -1.41D-02 DEPred=-1.52D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 5.0454D-01 1.5117D+00 Trust test= 9.26D-01 RLast= 5.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01242 Eigenvalues --- 0.02681 0.02681 0.02681 0.03092 0.03976 Eigenvalues --- 0.04012 0.05297 0.05325 0.09210 0.09241 Eigenvalues --- 0.12763 0.12816 0.15163 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.21206 0.22000 Eigenvalues --- 0.22024 0.23403 0.28158 0.28519 0.28949 Eigenvalues --- 0.36638 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37350 Eigenvalues --- 0.53608 0.55169 RFO step: Lambda=-1.96419385D-03 EMin= 2.36823407D-03 Quartic linear search produced a step of 0.16335. Iteration 1 RMS(Cart)= 0.03543216 RMS(Int)= 0.00100802 Iteration 2 RMS(Cart)= 0.00106038 RMS(Int)= 0.00005431 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00005429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04830 0.00093 0.00430 -0.00100 0.00329 2.05160 R2 2.04604 0.00164 0.00393 0.00153 0.00546 2.05150 R3 2.93001 -0.00462 0.00324 -0.02163 -0.01839 2.91162 R4 2.88990 -0.00432 -0.00331 -0.01435 -0.01766 2.87224 R5 2.04457 0.00214 0.00369 0.00329 0.00698 2.05155 R6 2.05003 0.00036 0.00458 -0.00302 0.00156 2.05158 R7 2.89016 -0.00435 -0.00327 -0.01449 -0.01776 2.87239 R8 2.02916 0.00182 0.00117 0.00458 0.00575 2.03491 R9 2.48503 0.00291 -0.01240 0.01717 0.00476 2.48980 R10 2.02720 0.00007 0.00085 -0.00055 0.00030 2.02750 R11 2.02871 0.00114 0.00110 0.00254 0.00364 2.03235 R12 2.02988 0.00151 0.00129 0.00351 0.00480 2.03468 R13 2.48946 -0.00026 -0.01168 0.00975 -0.00193 2.48753 R14 2.02784 -0.00018 0.00095 -0.00143 -0.00048 2.02736 R15 2.02940 0.00086 0.00121 0.00158 0.00278 2.03218 A1 1.89502 -0.00149 -0.00255 -0.01491 -0.01757 1.87745 A2 1.89983 0.00106 -0.00177 0.00497 0.00318 1.90301 A3 1.90327 0.00126 -0.00120 0.01002 0.00876 1.91203 A4 1.90229 0.00041 -0.00136 0.00143 0.00012 1.90240 A5 1.89269 0.00204 -0.00293 0.02166 0.01870 1.91139 A6 1.96949 -0.00326 0.00961 -0.02324 -0.01362 1.95587 A7 1.90372 0.00000 -0.00113 0.00005 -0.00099 1.90273 A8 1.89919 0.00142 -0.00187 0.00524 0.00326 1.90245 A9 1.96982 -0.00331 0.00967 -0.02368 -0.01402 1.95580 A10 1.89451 -0.00147 -0.00263 -0.01433 -0.01704 1.87748 A11 1.88355 0.00267 -0.00442 0.03195 0.02753 1.91108 A12 1.91171 0.00072 0.00018 0.00082 0.00090 1.91262 A13 2.04374 -0.00295 -0.00795 -0.01100 -0.01896 2.02478 A14 2.15721 0.00242 0.00961 0.00346 0.01305 2.17026 A15 2.08223 0.00053 -0.00166 0.00758 0.00590 2.08812 A16 2.11750 0.00085 0.00313 0.00299 0.00611 2.12362 A17 2.10929 0.00279 0.00276 0.01720 0.01996 2.12925 A18 2.05639 -0.00364 -0.00588 -0.02019 -0.02607 2.03032 A19 2.04275 -0.00271 -0.00811 -0.00902 -0.01725 2.02549 A20 2.15642 0.00248 0.00948 0.00399 0.01335 2.16977 A21 2.08397 0.00023 -0.00138 0.00532 0.00382 2.08779 A22 2.11855 0.00069 0.00330 0.00162 0.00492 2.12347 A23 2.10939 0.00271 0.00277 0.01659 0.01936 2.12875 A24 2.05524 -0.00339 -0.00607 -0.01821 -0.02429 2.03095 D1 1.07389 0.00112 0.00468 0.01829 0.02297 1.09686 D2 3.13783 0.00016 -0.00030 0.00410 0.00380 -3.14155 D3 -1.01948 -0.00011 0.00484 -0.00683 -0.00199 -1.02148 D4 3.13798 0.00017 -0.00027 0.00402 0.00375 -3.14145 D5 -1.08126 -0.00079 -0.00525 -0.01017 -0.01541 -1.09667 D6 1.04461 -0.00106 -0.00011 -0.02110 -0.02121 1.02340 D7 -1.04149 0.00092 0.00125 0.01732 0.01858 -1.02291 D8 1.02245 -0.00004 -0.00373 0.00314 -0.00058 1.02187 D9 -3.13486 -0.00031 0.00142 -0.00780 -0.00638 -3.14124 D10 -2.11430 -0.00011 -0.00321 -0.01285 -0.01600 -2.13030 D11 1.02319 0.00002 -0.00388 -0.00140 -0.00528 1.01792 D12 2.10832 -0.00019 0.00231 -0.01294 -0.01068 2.09764 D13 -1.03738 -0.00007 0.00164 -0.00150 0.00005 -1.03733 D14 -0.00087 -0.00003 -0.00011 -0.01481 -0.01485 -0.01573 D15 3.13662 0.00009 -0.00078 -0.00336 -0.00413 3.13249 D16 -0.00039 0.00017 0.00000 0.04174 0.04159 0.04121 D17 -3.13082 -0.00016 0.00182 0.01047 0.01227 -3.11856 D18 -2.10532 0.00043 -0.00173 0.03472 0.03300 -2.07232 D19 1.04743 0.00009 0.00010 0.00345 0.00367 1.05110 D20 2.11841 0.00027 0.00398 0.03308 0.03702 2.15543 D21 -1.01203 -0.00007 0.00580 0.00182 0.00769 -1.00434 D22 3.10852 0.00120 0.01433 0.02024 0.03453 -3.14014 D23 -0.03261 0.00122 0.01441 0.02112 0.03549 0.00288 D24 -0.03726 0.00131 0.01365 0.03188 0.04557 0.00831 D25 3.10480 0.00134 0.01372 0.03276 0.04652 -3.13187 D26 -3.06218 -0.00286 -0.03532 -0.04530 -0.08054 3.14047 D27 0.07883 -0.00296 -0.03541 -0.04924 -0.08457 -0.00574 D28 0.09082 -0.00318 -0.03346 -0.07718 -0.11072 -0.01990 D29 -3.05136 -0.00328 -0.03355 -0.08112 -0.11475 3.11708 Item Value Threshold Converged? Maximum Force 0.004624 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.140672 0.001800 NO RMS Displacement 0.035465 0.001200 NO Predicted change in Energy=-1.366706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111117 0.490661 -0.003910 2 1 0 0.265577 -0.527511 0.005066 3 1 0 -1.195320 0.439145 0.015991 4 6 0 0.379766 1.219239 1.261853 5 1 0 1.463983 1.271055 1.242195 6 1 0 0.002758 2.237284 1.252367 7 6 0 0.340731 1.188973 -1.276059 8 1 0 0.917658 2.088232 -1.141740 9 6 0 0.064968 0.767471 -2.493520 10 1 0 0.407537 1.294237 -3.363169 11 1 0 -0.515363 -0.120344 -2.671408 12 6 0 -0.071749 0.520540 2.534006 13 1 0 -0.627541 -0.391925 2.400603 14 6 0 0.191368 0.950211 3.750111 15 1 0 -0.149923 0.422941 4.619869 16 1 0 0.762183 1.844262 3.927021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085658 0.000000 3 H 1.085608 1.751788 0.000000 4 C 1.540762 2.154922 2.154440 0.000000 5 H 2.154700 2.490282 3.044264 1.085633 0.000000 6 H 2.154505 3.044491 2.489442 1.085652 1.751822 7 C 1.519924 2.143186 2.142682 2.538393 2.758630 8 H 2.214784 2.929588 2.919675 2.611845 2.578642 9 C 2.511133 2.821375 2.827326 3.795527 4.020747 10 H 3.492758 3.831961 3.836542 4.625714 4.725039 11 H 2.766276 2.817652 2.827982 4.250444 4.601097 12 C 2.538397 2.758213 2.758521 1.520006 2.142550 13 H 2.612917 2.560203 2.588325 2.215235 2.912368 14 C 3.794121 4.026727 4.015936 2.509840 2.830571 15 H 4.624437 4.729947 4.721102 3.491551 3.838316 16 H 4.248189 4.610169 4.593727 2.764058 2.833616 6 7 8 9 10 6 H 0.000000 7 C 2.757920 0.000000 8 H 2.567295 1.076826 0.000000 9 C 4.024412 1.317543 2.073354 0.000000 10 H 4.728251 2.090830 2.413586 1.072905 0.000000 11 H 4.606828 2.096235 3.044871 1.075474 1.825190 12 C 2.143679 3.890185 4.116757 5.035443 5.966992 13 H 2.937425 4.117601 4.592060 5.077028 6.093899 14 C 2.816177 5.034054 5.074721 6.247584 7.124874 15 H 3.828213 5.965694 6.091720 7.124969 8.049771 16 H 2.808018 5.261090 5.077010 6.547438 7.319507 11 12 13 14 15 11 H 0.000000 12 C 5.263446 0.000000 13 H 5.080515 1.076706 0.000000 14 C 6.548393 1.316342 2.071982 0.000000 15 H 7.320616 2.089607 2.411901 1.072833 0.000000 16 H 7.002218 2.094796 3.043323 1.075385 1.825411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631860 0.440281 -0.005477 2 1 0 -0.619658 1.092316 0.862483 3 1 0 -0.612897 1.070594 -0.889158 4 6 0 0.632349 -0.440339 0.009761 5 1 0 0.613628 -1.070914 0.893291 6 1 0 0.619637 -1.092097 -0.858393 7 6 0 -1.905507 -0.389158 -0.000694 8 1 0 -1.773129 -1.457814 -0.002865 9 6 0 -3.122058 0.116729 -0.001452 10 1 0 -3.992836 -0.510047 0.003392 11 1 0 -3.298039 1.177686 -0.008237 12 6 0 1.906001 0.389244 0.005468 13 1 0 1.774598 1.457558 0.032556 14 6 0 3.121160 -0.116661 -0.008827 15 1 0 3.992049 0.509846 -0.012323 16 1 0 3.296138 -1.177706 -0.013417 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0334967 1.2773784 1.2222875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2223730948 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= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002219 0.000150 -0.000472 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685340409 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 0.000803877 0.001409701 -0.001000757 2 1 -0.000272304 -0.000115060 -0.000067780 3 1 -0.000092616 -0.000329782 0.000027230 4 6 -0.000969095 -0.001432824 0.000904684 5 1 0.000128331 0.000275019 -0.000079736 6 1 0.000326123 0.000080025 0.000174124 7 6 -0.001598144 -0.001500697 -0.002009455 8 1 0.000183099 -0.000538238 -0.000583073 9 6 0.000814752 0.001211785 0.001763279 10 1 -0.000149029 0.000140569 -0.000338006 11 1 0.000438136 0.000059075 0.000102458 12 6 0.002157515 0.000640210 0.000619040 13 1 -0.000815557 0.000818660 0.000422857 14 6 -0.000486538 -0.000755231 -0.000405074 15 1 0.000351303 -0.000216602 0.000445947 16 1 -0.000819853 0.000253393 0.000024263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157515 RMS 0.000817101 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 0.002094259 RMS 0.000569283 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.12D-03 DEPred=-1.37D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2837D-01 Trust test= 8.18D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01254 0.01286 Eigenvalues --- 0.02677 0.02681 0.02681 0.03684 0.04013 Eigenvalues --- 0.04086 0.05164 0.05333 0.09097 0.09138 Eigenvalues --- 0.12668 0.12703 0.14680 0.15999 0.16000 Eigenvalues --- 0.16000 0.16015 0.16083 0.20705 0.21966 Eigenvalues --- 0.22001 0.23932 0.28206 0.28519 0.29763 Eigenvalues --- 0.36610 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37428 Eigenvalues --- 0.53610 0.55962 RFO step: Lambda=-1.20361978D-04 EMin= 2.36336754D-03 Quartic linear search produced a step of -0.11661. Iteration 1 RMS(Cart)= 0.01693113 RMS(Int)= 0.00017092 Iteration 2 RMS(Cart)= 0.00025512 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05160 0.00001 -0.00038 0.00057 0.00018 2.05178 R2 2.05150 0.00011 -0.00064 0.00116 0.00053 2.05203 R3 2.91162 0.00153 0.00214 0.00158 0.00373 2.91534 R4 2.87224 0.00051 0.00206 -0.00141 0.00065 2.87289 R5 2.05155 0.00014 -0.00081 0.00150 0.00069 2.05224 R6 2.05158 -0.00004 -0.00018 0.00014 -0.00004 2.05155 R7 2.87239 0.00047 0.00207 -0.00155 0.00052 2.87292 R8 2.03491 -0.00042 -0.00067 -0.00003 -0.00070 2.03420 R9 2.48980 -0.00209 -0.00056 -0.00255 -0.00311 2.48669 R10 2.02750 0.00030 -0.00003 0.00075 0.00071 2.02821 R11 2.03235 -0.00030 -0.00042 -0.00010 -0.00053 2.03182 R12 2.03468 -0.00033 -0.00056 0.00004 -0.00052 2.03416 R13 2.48753 -0.00037 0.00023 -0.00086 -0.00064 2.48689 R14 2.02736 0.00036 0.00006 0.00076 0.00081 2.02817 R15 2.03218 -0.00022 -0.00032 -0.00006 -0.00038 2.03180 A1 1.87745 0.00000 0.00205 -0.00709 -0.00504 1.87241 A2 1.90301 -0.00033 -0.00037 -0.00033 -0.00070 1.90231 A3 1.91203 -0.00048 -0.00102 -0.00017 -0.00119 1.91084 A4 1.90240 -0.00035 -0.00001 -0.00048 -0.00051 1.90190 A5 1.91139 -0.00038 -0.00218 0.00281 0.00063 1.91201 A6 1.95587 0.00148 0.00159 0.00474 0.00631 1.96218 A7 1.90273 -0.00040 0.00012 -0.00095 -0.00086 1.90188 A8 1.90245 -0.00026 -0.00038 0.00023 -0.00015 1.90230 A9 1.95580 0.00151 0.00164 0.00479 0.00642 1.96221 A10 1.87748 0.00001 0.00199 -0.00694 -0.00495 1.87252 A11 1.91108 -0.00036 -0.00321 0.00449 0.00127 1.91235 A12 1.91262 -0.00056 -0.00011 -0.00212 -0.00223 1.91039 A13 2.02478 -0.00001 0.00221 -0.00239 -0.00019 2.02459 A14 2.17026 0.00110 -0.00152 0.00660 0.00507 2.17533 A15 2.08812 -0.00109 -0.00069 -0.00417 -0.00487 2.08326 A16 2.12362 0.00026 -0.00071 0.00248 0.00176 2.12538 A17 2.12925 -0.00019 -0.00233 0.00237 0.00004 2.12928 A18 2.03032 -0.00008 0.00304 -0.00484 -0.00180 2.02852 A19 2.02549 -0.00021 0.00201 -0.00301 -0.00110 2.02439 A20 2.16977 0.00122 -0.00156 0.00719 0.00552 2.17529 A21 2.08779 -0.00100 -0.00045 -0.00378 -0.00433 2.08346 A22 2.12347 0.00031 -0.00057 0.00254 0.00195 2.12542 A23 2.12875 -0.00009 -0.00226 0.00283 0.00056 2.12931 A24 2.03095 -0.00022 0.00283 -0.00533 -0.00251 2.02844 D1 1.09686 0.00038 -0.00268 0.00894 0.00627 1.10312 D2 -3.14155 0.00002 -0.00044 0.00021 -0.00023 3.14141 D3 -1.02148 0.00012 0.00023 0.00082 0.00105 -1.02042 D4 -3.14145 0.00000 -0.00044 -0.00001 -0.00045 3.14129 D5 -1.09667 -0.00036 0.00180 -0.00874 -0.00694 -1.10362 D6 1.02340 -0.00026 0.00247 -0.00813 -0.00566 1.01774 D7 -1.02291 0.00024 -0.00217 0.00629 0.00412 -1.01879 D8 1.02187 -0.00013 0.00007 -0.00244 -0.00237 1.01949 D9 -3.14124 -0.00002 0.00074 -0.00183 -0.00109 3.14085 D10 -2.13030 -0.00019 0.00187 -0.00947 -0.00760 -2.13791 D11 1.01792 -0.00035 0.00062 -0.01862 -0.01801 0.99991 D12 2.09764 0.00031 0.00124 -0.00242 -0.00117 2.09647 D13 -1.03733 0.00015 -0.00001 -0.01157 -0.01157 -1.04890 D14 -0.01573 0.00004 0.00173 -0.00687 -0.00514 -0.02086 D15 3.13249 -0.00012 0.00048 -0.01602 -0.01554 3.11695 D16 0.04121 -0.00017 -0.00485 0.01780 0.01295 0.05416 D17 -3.11856 0.00027 -0.00143 0.04340 0.04198 -3.07658 D18 -2.07232 -0.00041 -0.00385 0.01277 0.00891 -2.06341 D19 1.05110 0.00003 -0.00043 0.03836 0.03793 1.08904 D20 2.15543 0.00012 -0.00432 0.01979 0.01547 2.17089 D21 -1.00434 0.00056 -0.00090 0.04539 0.04449 -0.95984 D22 -3.14014 -0.00009 -0.00403 0.00579 0.00176 -3.13838 D23 0.00288 -0.00020 -0.00414 0.00220 -0.00194 0.00093 D24 0.00831 -0.00026 -0.00531 -0.00368 -0.00899 -0.00069 D25 -3.13187 -0.00037 -0.00543 -0.00727 -0.01269 3.13863 D26 3.14047 0.00012 0.00939 -0.01757 -0.00817 3.13230 D27 -0.00574 0.00048 0.00986 -0.00665 0.00322 -0.00252 D28 -0.01990 0.00059 0.01291 0.00890 0.02180 0.00190 D29 3.11708 0.00095 0.01338 0.01982 0.03320 -3.13291 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.069643 0.001800 NO RMS Displacement 0.016892 0.001200 NO Predicted change in Energy=-8.071469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112087 0.493220 -0.006129 2 1 0 0.254581 -0.528746 -0.005457 3 1 0 -1.196598 0.446841 0.022800 4 6 0 0.393334 1.208852 1.263694 5 1 0 1.477971 1.254950 1.234893 6 1 0 0.026858 2.230758 1.262917 7 6 0 0.333439 1.190931 -1.281246 8 1 0 0.914793 2.087376 -1.150230 9 6 0 0.060261 0.771159 -2.498107 10 1 0 0.401235 1.299296 -3.368016 11 1 0 -0.514279 -0.119687 -2.677937 12 6 0 -0.053038 0.511749 2.538865 13 1 0 -0.607601 -0.401486 2.407857 14 6 0 0.182909 0.954802 3.755376 15 1 0 -0.161590 0.428826 4.625184 16 1 0 0.725329 1.865627 3.934814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085754 0.000000 3 H 1.085887 1.748854 0.000000 4 C 1.542734 2.156210 2.156006 0.000000 5 H 2.156074 2.493336 3.045576 1.085999 0.000000 6 H 2.156112 3.045569 2.493410 1.085632 1.748918 7 C 1.520269 2.142696 2.143646 2.545707 2.764961 8 H 2.214674 2.930952 2.919816 2.621212 2.588226 9 C 2.513346 2.817946 2.835462 3.801797 4.022344 10 H 3.495074 3.830150 3.844135 4.632599 4.727378 11 H 2.770555 2.810805 2.842620 4.257373 4.600971 12 C 2.545746 2.766013 2.764512 1.520283 2.143987 13 H 2.621709 2.565860 2.599052 2.214535 2.910195 14 C 3.801184 4.043503 4.011632 2.513424 2.849581 15 H 4.632025 4.746891 4.717362 3.495139 3.855479 16 H 4.256266 4.634691 4.583734 2.770642 2.868618 6 7 8 9 10 6 H 0.000000 7 C 2.765501 0.000000 8 H 2.575319 1.076453 0.000000 9 C 4.034458 1.315898 2.068677 0.000000 10 H 4.738493 2.090682 2.409022 1.073281 0.000000 11 H 4.620363 2.094539 3.040932 1.075194 1.824250 12 C 2.142292 3.899217 4.126586 5.044920 5.976440 13 H 2.939750 4.126842 4.601315 5.088184 6.105007 14 C 2.804419 5.044400 5.087568 6.257381 7.135058 15 H 3.819333 5.975932 6.104489 7.134962 8.060132 16 H 2.785716 5.274094 5.093402 6.559165 7.331923 11 12 13 14 15 11 H 0.000000 12 C 5.275080 0.000000 13 H 5.094450 1.076430 0.000000 14 C 6.559582 1.316004 2.068872 0.000000 15 H 7.332178 2.090787 2.409333 1.073264 0.000000 16 H 7.014740 2.094640 3.041069 1.075184 1.824180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634107 0.438655 -0.010384 2 1 0 -0.629432 1.103104 0.848305 3 1 0 -0.606966 1.060897 -0.899895 4 6 0 0.634267 -0.438770 0.026765 5 1 0 0.607255 -1.060844 0.916533 6 1 0 0.629488 -1.103272 -0.831729 7 6 0 -1.910703 -0.386874 -0.005777 8 1 0 -1.781584 -1.455527 0.001884 9 6 0 -3.126670 0.116128 -0.006390 10 1 0 -3.997692 -0.510939 -0.000069 11 1 0 -3.304609 1.176486 -0.011156 12 6 0 1.910914 0.386701 0.021117 13 1 0 1.781906 1.455103 0.045073 14 6 0 3.126388 -0.115908 -0.022178 15 1 0 3.997296 0.511232 -0.032633 16 1 0 3.303812 -1.175836 -0.055234 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1030686 1.2724832 1.2181303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0553611156 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001851 0.000119 0.000035 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721926. 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) = -231.685414227 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000178840 0.000005398 -0.000104789 2 1 0.000017209 -0.000073389 -0.000025717 3 1 -0.000039419 0.000116913 -0.000022432 4 6 0.000265106 -0.000069901 0.000161906 5 1 0.000046856 -0.000214065 -0.000013407 6 1 0.000093012 0.000120003 0.000052773 7 6 0.000291213 -0.000201336 0.000474902 8 1 -0.000153544 0.000146984 -0.000098819 9 6 0.000049001 -0.000177234 -0.000115323 10 1 -0.000071737 0.000122996 0.000081377 11 1 -0.000035408 0.000006795 0.000032329 12 6 -0.000812295 0.000615133 -0.000425776 13 1 0.000471677 -0.000359280 0.000136295 14 6 -0.000316808 0.000262216 -0.000023824 15 1 0.000270674 -0.000259806 -0.000067310 16 1 0.000103303 -0.000041424 -0.000042184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812295 RMS 0.000234585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499440 RMS 0.000137604 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.38D-05 DEPred=-8.07D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 1.2250D+00 2.8120D-01 Trust test= 9.15D-01 RLast= 9.37D-02 DXMaxT set to 7.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.00237 0.00237 0.01251 0.01708 Eigenvalues --- 0.02681 0.02681 0.02894 0.03575 0.03964 Eigenvalues --- 0.04094 0.05320 0.05381 0.09163 0.09200 Eigenvalues --- 0.12744 0.12762 0.14869 0.15848 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.20463 0.21963 Eigenvalues --- 0.22000 0.24095 0.28285 0.28519 0.30887 Eigenvalues --- 0.36600 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37281 0.37446 Eigenvalues --- 0.53616 0.55939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.92160040D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92776 0.07224 Iteration 1 RMS(Cart)= 0.02853716 RMS(Int)= 0.00042567 Iteration 2 RMS(Cart)= 0.00056614 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05178 0.00007 -0.00001 0.00039 0.00037 2.05215 R2 2.05203 0.00003 -0.00004 0.00053 0.00049 2.05252 R3 2.91534 -0.00012 -0.00027 0.00159 0.00132 2.91667 R4 2.87289 -0.00034 -0.00005 -0.00103 -0.00107 2.87182 R5 2.05224 0.00004 -0.00005 0.00066 0.00061 2.05285 R6 2.05155 0.00008 0.00000 0.00024 0.00024 2.05179 R7 2.87292 -0.00037 -0.00004 -0.00121 -0.00125 2.87167 R8 2.03420 0.00003 0.00005 -0.00025 -0.00020 2.03400 R9 2.48669 0.00003 0.00022 -0.00185 -0.00162 2.48506 R10 2.02821 -0.00003 -0.00005 0.00037 0.00032 2.02853 R11 2.03182 0.00001 0.00004 -0.00023 -0.00019 2.03163 R12 2.03416 0.00005 0.00004 -0.00011 -0.00007 2.03408 R13 2.48689 -0.00013 0.00005 -0.00072 -0.00068 2.48621 R14 2.02817 -0.00001 -0.00006 0.00046 0.00040 2.02857 R15 2.03180 0.00001 0.00003 -0.00015 -0.00012 2.03168 A1 1.87241 0.00001 0.00036 -0.00276 -0.00239 1.87002 A2 1.90231 0.00005 0.00005 -0.00006 -0.00001 1.90230 A3 1.91084 0.00006 0.00009 -0.00028 -0.00019 1.91065 A4 1.90190 0.00007 0.00004 -0.00017 -0.00013 1.90176 A5 1.91201 0.00001 -0.00005 0.00022 0.00018 1.91219 A6 1.96218 -0.00018 -0.00046 0.00277 0.00231 1.96450 A7 1.90188 0.00006 0.00006 -0.00073 -0.00067 1.90121 A8 1.90230 0.00007 0.00001 0.00067 0.00068 1.90297 A9 1.96221 -0.00021 -0.00046 0.00272 0.00226 1.96447 A10 1.87252 0.00000 0.00036 -0.00278 -0.00242 1.87010 A11 1.91235 -0.00001 -0.00009 0.00034 0.00025 1.91260 A12 1.91039 0.00009 0.00016 -0.00048 -0.00032 1.91007 A13 2.02459 0.00015 0.00001 0.00027 0.00028 2.02487 A14 2.17533 -0.00009 -0.00037 0.00302 0.00266 2.17799 A15 2.08326 -0.00006 0.00035 -0.00328 -0.00293 2.08033 A16 2.12538 -0.00011 -0.00013 0.00057 0.00044 2.12582 A17 2.12928 0.00002 0.00000 0.00052 0.00052 2.12980 A18 2.02852 0.00009 0.00013 -0.00109 -0.00096 2.02756 A19 2.02439 0.00018 0.00008 -0.00010 -0.00003 2.02436 A20 2.17529 -0.00008 -0.00040 0.00335 0.00294 2.17823 A21 2.08346 -0.00009 0.00031 -0.00316 -0.00286 2.08060 A22 2.12542 -0.00012 -0.00014 0.00065 0.00050 2.12592 A23 2.12931 0.00001 -0.00004 0.00078 0.00073 2.13004 A24 2.02844 0.00011 0.00018 -0.00139 -0.00121 2.02723 D1 1.10312 -0.00008 -0.00045 0.00331 0.00286 1.10598 D2 3.14141 -0.00001 0.00002 -0.00005 -0.00004 3.14137 D3 -1.02042 0.00002 -0.00008 0.00160 0.00152 -1.01890 D4 3.14129 -0.00001 0.00003 -0.00011 -0.00008 3.14120 D5 -1.10362 0.00006 0.00050 -0.00348 -0.00297 -1.10659 D6 1.01774 0.00009 0.00041 -0.00182 -0.00141 1.01633 D7 -1.01879 -0.00007 -0.00030 0.00187 0.00158 -1.01721 D8 1.01949 -0.00001 0.00017 -0.00149 -0.00132 1.01818 D9 3.14085 0.00003 0.00008 0.00017 0.00024 3.14110 D10 -2.13791 -0.00009 0.00055 -0.02789 -0.02734 -2.16525 D11 0.99991 0.00004 0.00130 -0.02488 -0.02357 0.97633 D12 2.09647 -0.00014 0.00008 -0.02452 -0.02444 2.07204 D13 -1.04890 -0.00001 0.00084 -0.02151 -0.02067 -1.06957 D14 -0.02086 -0.00011 0.00037 -0.02631 -0.02594 -0.04680 D15 3.11695 0.00002 0.00112 -0.02330 -0.02217 3.09477 D16 0.05416 0.00028 -0.00094 0.07193 0.07099 0.12515 D17 -3.07658 -0.00007 -0.00303 0.06294 0.05991 -3.01667 D18 -2.06341 0.00035 -0.00064 0.07080 0.07017 -1.99325 D19 1.08904 -0.00001 -0.00274 0.06182 0.05908 1.14812 D20 2.17089 0.00030 -0.00112 0.07425 0.07314 2.24403 D21 -0.95984 -0.00006 -0.00321 0.06527 0.06205 -0.89779 D22 -3.13838 -0.00017 -0.00013 -0.00631 -0.00643 3.13837 D23 0.00093 -0.00004 0.00014 -0.00380 -0.00366 -0.00272 D24 -0.00069 -0.00004 0.00065 -0.00320 -0.00255 -0.00324 D25 3.13863 0.00009 0.00092 -0.00069 0.00023 3.13885 D26 3.13230 0.00050 0.00059 0.01665 0.01723 -3.13366 D27 -0.00252 0.00009 -0.00023 0.00953 0.00929 0.00677 D28 0.00190 0.00013 -0.00158 0.00736 0.00579 0.00770 D29 -3.13291 -0.00028 -0.00240 0.00025 -0.00214 -3.13506 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.113060 0.001800 NO RMS Displacement 0.028527 0.001200 NO Predicted change in Energy=-3.791939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118673 0.498736 -0.006256 2 1 0 0.226428 -0.530894 -0.013893 3 1 0 -1.203820 0.472426 0.032230 4 6 0 0.411470 1.196818 1.264105 5 1 0 1.496796 1.222495 1.225265 6 1 0 0.066963 2.226442 1.272260 7 6 0 0.328516 1.192385 -1.282329 8 1 0 0.907898 2.090289 -1.153464 9 6 0 0.057541 0.772922 -2.498862 10 1 0 0.396000 1.303299 -3.368601 11 1 0 -0.514916 -0.118836 -2.680208 12 6 0 -0.036284 0.503582 2.540110 13 1 0 -0.551021 -0.433076 2.412303 14 6 0 0.162230 0.966469 3.755533 15 1 0 -0.169111 0.432090 4.625591 16 1 0 0.665500 1.899322 3.935498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085951 0.000000 3 H 1.086148 1.747680 0.000000 4 C 1.543434 2.156967 2.156715 0.000000 5 H 2.156435 2.494738 3.046188 1.086324 0.000000 6 H 2.157321 3.046723 2.495823 1.085762 1.747724 7 C 1.519700 2.142205 2.143469 2.547789 2.766552 8 H 2.214267 2.938303 2.912508 2.624761 2.599657 9 C 2.513824 2.811322 2.843898 3.803271 4.017797 10 H 3.495364 3.827151 3.849081 4.633955 4.724604 11 H 2.772800 2.797967 2.860332 4.259899 4.593351 12 C 2.547703 2.768048 2.766509 1.519621 2.143826 13 H 2.627666 2.549592 2.628845 2.213888 2.888517 14 C 3.801150 4.056450 3.996643 2.514437 2.872085 15 H 4.632601 4.754850 4.708632 3.495922 3.868101 16 H 4.256055 4.657942 4.556961 2.773876 2.914535 6 7 8 9 10 6 H 0.000000 7 C 2.768323 0.000000 8 H 2.570962 1.076347 0.000000 9 C 4.041555 1.315039 2.066073 0.000000 10 H 4.743211 2.090308 2.405873 1.073452 0.000000 11 H 4.632593 2.093977 3.039010 1.075093 1.823765 12 C 2.141577 3.901099 4.129359 5.047037 5.978234 13 H 2.958824 4.131103 4.605487 5.093557 6.109885 14 C 2.786261 5.045666 5.090898 6.258264 7.135922 15 H 3.810546 5.977391 6.107950 7.136201 8.061356 16 H 2.749199 5.276272 5.098310 6.560441 7.333331 11 12 13 14 15 11 H 0.000000 12 C 5.279035 0.000000 13 H 5.102325 1.076390 0.000000 14 C 6.561644 1.315646 2.066814 0.000000 15 H 7.334699 2.090929 2.406867 1.073476 0.000000 16 H 7.016689 2.094684 3.039758 1.075120 1.823616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634217 0.437428 -0.022704 2 1 0 -0.638060 1.126949 0.816246 3 1 0 -0.597298 1.035562 -0.928567 4 6 0 0.634727 -0.437978 0.052359 5 1 0 0.597457 -1.035670 0.958710 6 1 0 0.639090 -1.127810 -0.786087 7 6 0 -1.911803 -0.385401 -0.008024 8 1 0 -1.784907 -1.454148 0.006116 9 6 0 -3.127409 0.116215 -0.011456 10 1 0 -3.998311 -0.511293 -0.003488 11 1 0 -3.306795 1.176176 -0.022833 12 6 0 1.912244 0.384801 0.036981 13 1 0 1.786627 1.452082 0.098194 14 6 0 3.126492 -0.115161 -0.044044 15 1 0 3.997737 0.511961 -0.043856 16 1 0 3.304261 -1.173230 -0.113111 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0930731 1.2714586 1.2176388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0318988457 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004388 0.000140 0.000052 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721899. 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) = -231.685508928 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.000637073 -0.000816389 0.000369183 2 1 0.000083938 0.000034494 -0.000005663 3 1 0.000078438 0.000360773 0.000006880 4 6 0.000205125 0.001044035 -0.000217470 5 1 -0.000034349 -0.000596041 0.000013327 6 1 0.000133253 0.000046045 -0.000008011 7 6 0.000745430 0.000909455 0.001350053 8 1 -0.000134662 0.000299066 0.000179175 9 6 -0.000442289 -0.000779728 -0.001186544 10 1 0.000082922 0.000021634 0.000247575 11 1 -0.000093332 -0.000101071 0.000041457 12 6 -0.000615071 -0.000611608 -0.000775506 13 1 0.000541854 -0.000485327 -0.000095395 14 6 0.000149698 0.000630144 0.000489480 15 1 -0.000140087 -0.000030780 -0.000296023 16 1 0.000076204 0.000075298 -0.000112517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350053 RMS 0.000483876 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 0.001197614 RMS 0.000310105 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.47D-05 DEPred=-3.79D-05 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.2250D+00 5.2230D-01 Trust test= 2.50D+00 RLast= 1.74D-01 DXMaxT set to 7.28D-01 ITU= 1 1 1 1 0 Eigenvalues --- -0.01065 0.00100 0.00237 0.00237 0.01249 Eigenvalues --- 0.02205 0.02681 0.02681 0.03623 0.03940 Eigenvalues --- 0.03946 0.04702 0.05313 0.09186 0.09221 Eigenvalues --- 0.12335 0.12763 0.14173 0.15706 0.15999 Eigenvalues --- 0.16000 0.16000 0.16032 0.19601 0.21959 Eigenvalues --- 0.21999 0.23519 0.27955 0.28502 0.29395 Eigenvalues --- 0.36563 0.37180 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37339 Eigenvalues --- 0.53445 0.54336 Use linear search instead of GDIIS. RFO step: Lambda=-1.06806872D-02 EMin=-1.06468168D-02 I= 1 Eig= -1.06D-02 Dot1= 3.60D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.60D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.01D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08202812 RMS(Int)= 0.01607764 Iteration 2 RMS(Cart)= 0.02745177 RMS(Int)= 0.00222899 Iteration 3 RMS(Cart)= 0.00070855 RMS(Int)= 0.00217771 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00217771 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05215 -0.00001 0.00000 -0.00398 -0.00398 2.04817 R2 2.05252 -0.00009 0.00000 -0.00409 -0.00409 2.04843 R3 2.91667 -0.00068 0.00000 -0.00914 -0.00914 2.90753 R4 2.87182 -0.00032 0.00000 0.00876 0.00876 2.88058 R5 2.05285 -0.00005 0.00000 -0.00262 -0.00262 2.05023 R6 2.05179 0.00000 0.00000 -0.00455 -0.00455 2.04724 R7 2.87167 -0.00047 0.00000 0.00364 0.00364 2.87531 R8 2.03400 0.00020 0.00000 0.00210 0.00210 2.03610 R9 2.48506 0.00120 0.00000 0.01864 0.01864 2.50371 R10 2.02853 -0.00016 0.00000 -0.00217 -0.00217 2.02636 R11 2.03163 0.00013 0.00000 0.00139 0.00139 2.03302 R12 2.03408 0.00017 0.00000 0.00131 0.00131 2.03539 R13 2.48621 0.00033 0.00000 0.01182 0.01182 2.49804 R14 2.02857 -0.00018 0.00000 -0.00289 -0.00289 2.02568 R15 2.03168 0.00008 0.00000 0.00041 0.00041 2.03210 A1 1.87002 0.00004 0.00000 0.01028 0.01026 1.88028 A2 1.90230 0.00014 0.00000 -0.00152 -0.00152 1.90078 A3 1.91065 0.00025 0.00000 0.00489 0.00484 1.91549 A4 1.90176 0.00018 0.00000 -0.00134 -0.00135 1.90041 A5 1.91219 0.00014 0.00000 0.00270 0.00265 1.91483 A6 1.96450 -0.00072 0.00000 -0.01386 -0.01389 1.95060 A7 1.90121 0.00025 0.00000 0.00240 0.00228 1.90348 A8 1.90297 0.00009 0.00000 -0.00358 -0.00353 1.89944 A9 1.96447 -0.00075 0.00000 -0.01336 -0.01341 1.95106 A10 1.87010 0.00004 0.00000 0.01211 0.01213 1.88223 A11 1.91260 0.00002 0.00000 -0.00980 -0.00987 1.90273 A12 1.91007 0.00038 0.00000 0.01347 0.01347 1.92354 A13 2.02487 0.00016 0.00000 -0.00351 -0.00436 2.02051 A14 2.17799 -0.00063 0.00000 -0.01607 -0.01695 2.16103 A15 2.08033 0.00048 0.00000 0.01958 0.01867 2.09900 A16 2.12582 -0.00022 0.00000 -0.00227 -0.00303 2.12279 A17 2.12980 0.00005 0.00000 -0.00152 -0.00228 2.12752 A18 2.02756 0.00018 0.00000 0.00382 0.00305 2.03062 A19 2.02436 0.00023 0.00000 -0.00402 -0.01151 2.01285 A20 2.17823 -0.00068 0.00000 -0.01769 -0.02531 2.15292 A21 2.08060 0.00045 0.00000 0.02176 0.01373 2.09433 A22 2.12592 -0.00025 0.00000 -0.00277 -0.00931 2.11661 A23 2.13004 -0.00001 0.00000 -0.00286 -0.00940 2.12064 A24 2.02723 0.00025 0.00000 0.00584 -0.00084 2.02638 D1 1.10598 -0.00027 0.00000 -0.01484 -0.01482 1.09116 D2 3.14137 -0.00003 0.00000 -0.00101 -0.00101 3.14036 D3 -1.01890 0.00002 0.00000 0.00474 0.00476 -1.01414 D4 3.14120 -0.00004 0.00000 -0.00414 -0.00415 3.13705 D5 -1.10659 0.00020 0.00000 0.00968 0.00966 -1.09693 D6 1.01633 0.00025 0.00000 0.01543 0.01543 1.03175 D7 -1.01721 -0.00021 0.00000 -0.01082 -0.01081 -1.02803 D8 1.01818 0.00003 0.00000 0.00301 0.00300 1.02118 D9 3.14110 0.00008 0.00000 0.00876 0.00877 -3.13332 D10 -2.16525 0.00001 0.00000 -0.00468 -0.00489 -2.17013 D11 0.97633 0.00006 0.00000 -0.08329 -0.08305 0.89328 D12 2.07204 -0.00027 0.00000 -0.02153 -0.02177 2.05027 D13 -1.06957 -0.00023 0.00000 -0.10014 -0.09993 -1.16950 D14 -0.04680 -0.00012 0.00000 -0.01244 -0.01267 -0.05948 D15 3.09477 -0.00007 0.00000 -0.09105 -0.09083 3.00394 D16 0.12515 0.00033 0.00000 0.02653 0.02759 0.15274 D17 -3.01667 0.00022 0.00000 0.25862 0.25771 -2.75896 D18 -1.99325 0.00050 0.00000 0.03932 0.04025 -1.95300 D19 1.14812 0.00038 0.00000 0.27141 0.27037 1.41849 D20 2.24403 0.00021 0.00000 0.02252 0.02349 2.26752 D21 -0.89779 0.00010 0.00000 0.25462 0.25361 -0.64418 D22 3.13837 0.00003 0.00000 0.08953 0.08980 -3.05502 D23 -0.00272 0.00000 0.00000 0.01417 0.01448 0.01176 D24 -0.00324 0.00007 0.00000 0.00861 0.00830 0.00506 D25 3.13885 0.00004 0.00000 -0.06675 -0.06702 3.07183 D26 -3.13366 -0.00004 0.00000 -0.25730 -0.25738 2.89214 D27 0.00677 0.00004 0.00000 -0.03556 -0.03682 -0.03005 D28 0.00770 -0.00016 0.00000 -0.01828 -0.01702 -0.00932 D29 -3.13506 -0.00008 0.00000 0.20346 0.20354 -2.93152 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.338886 0.001800 NO RMS Displacement 0.104631 0.001200 NO Predicted change in Energy=-2.218094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122936 0.507257 0.013278 2 1 0 0.190684 -0.528818 -0.040677 3 1 0 -1.202106 0.520694 0.114392 4 6 0 0.502333 1.153034 1.261994 5 1 0 1.582880 1.136915 1.165842 6 1 0 0.189097 2.188808 1.314022 7 6 0 0.282996 1.235427 -1.262885 8 1 0 0.888632 2.116163 -1.127160 9 6 0 0.006555 0.796529 -2.482034 10 1 0 0.376062 1.295244 -3.356439 11 1 0 -0.541722 -0.114168 -2.647645 12 6 0 0.106844 0.419678 2.535135 13 1 0 -0.415590 -0.510601 2.387658 14 6 0 0.143070 0.974365 3.734485 15 1 0 -0.347452 0.520420 4.572569 16 1 0 0.486170 1.983522 3.876744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083845 0.000000 3 H 1.083981 1.750825 0.000000 4 C 1.538597 2.150047 2.149874 0.000000 5 H 2.152831 2.483660 3.039972 1.084936 0.000000 6 H 2.148700 3.036561 2.481363 1.083352 1.752446 7 C 1.524337 2.148226 2.147851 2.535727 2.756468 8 H 2.216404 2.943383 2.908292 2.604785 2.588198 9 C 2.515359 2.784003 2.877217 3.793499 3.988441 10 H 3.496414 3.788910 3.890657 4.622346 4.683215 11 H 2.764428 2.739459 2.909984 4.240416 4.541126 12 C 2.533817 2.746176 2.753825 1.521548 2.137305 13 H 2.599878 2.502941 2.617235 2.208480 2.863744 14 C 3.759831 4.063702 3.888494 2.504836 2.949136 15 H 4.564835 4.761569 4.539359 3.475952 3.963841 16 H 4.180518 4.663191 4.375549 2.743517 3.044422 6 7 8 9 10 6 H 0.000000 7 C 2.749219 0.000000 8 H 2.540472 1.077456 0.000000 9 C 4.047444 1.324906 2.086906 0.000000 10 H 4.758846 2.096475 2.430292 1.072304 0.000000 11 H 4.640323 2.102172 3.054859 1.075827 1.825146 12 C 2.151209 3.888628 4.111162 5.032301 5.962359 13 H 2.967347 4.106471 4.577645 5.059714 6.073091 14 C 2.708437 5.006140 5.049273 6.220560 7.102003 15 H 3.699937 5.912802 6.046587 7.068874 7.999562 16 H 2.588037 5.197760 5.021815 6.486373 7.266689 11 12 13 14 15 11 H 0.000000 12 C 5.250413 0.000000 13 H 5.052460 1.077082 0.000000 14 C 6.510409 1.321904 2.081145 0.000000 15 H 7.250651 2.089898 2.416916 1.071944 0.000000 16 H 6.929972 2.095092 3.041577 1.075338 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617912 0.434241 -0.048173 2 1 0 -0.657516 1.167937 0.748597 3 1 0 -0.529383 0.970077 -0.986287 4 6 0 0.631170 -0.443366 0.143870 5 1 0 0.547646 -0.977605 1.084454 6 1 0 0.668855 -1.176990 -0.652388 7 6 0 -1.896787 -0.395266 -0.048572 8 1 0 -1.763222 -1.461931 0.024226 9 6 0 -3.114429 0.126954 -0.045512 10 1 0 -3.989636 -0.487600 0.033043 11 1 0 -3.276904 1.190413 -0.053236 12 6 0 1.907196 0.385319 0.155943 13 1 0 1.763354 1.452479 0.180145 14 6 0 3.101075 -0.114687 -0.112531 15 1 0 3.938109 0.522824 -0.317513 16 1 0 3.236818 -1.158773 -0.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1684950 1.2860951 1.2336281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2900873702 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009200 0.000576 0.000442 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681521652 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.000016363 0.004541870 -0.002434947 2 1 -0.000289060 -0.000928571 -0.001267498 3 1 -0.001444002 -0.000354016 0.000074038 4 6 0.007431550 -0.006875389 0.002236574 5 1 0.001367740 0.001057339 -0.002323594 6 1 0.000614253 0.000696314 0.002285021 7 6 0.000953267 -0.010942699 -0.008286130 8 1 -0.003024898 0.000837190 -0.001819406 9 6 0.006922533 0.002613391 0.010495999 10 1 -0.002338627 0.002006386 -0.000773692 11 1 -0.001274653 0.001618019 0.000365763 12 6 -0.016442155 0.015837049 0.002813256 13 1 0.007709569 -0.004031621 0.002854880 14 6 -0.012693158 0.000420761 -0.009177383 15 1 0.007206317 -0.004149736 0.003644492 16 1 0.005284961 -0.002346287 0.001312628 ------------------------------------------------------------------- Cartesian Forces: Max 0.016442155 RMS 0.005610966 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 0.012039670 RMS 0.003083872 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 2 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08817 0.00087 0.00237 0.00237 0.01282 Eigenvalues --- 0.02062 0.02682 0.02710 0.03478 0.04048 Eigenvalues --- 0.04288 0.04818 0.05354 0.09024 0.09053 Eigenvalues --- 0.10610 0.12661 0.13166 0.15126 0.15790 Eigenvalues --- 0.15951 0.16000 0.16016 0.17404 0.21839 Eigenvalues --- 0.21977 0.22086 0.26850 0.28218 0.28535 Eigenvalues --- 0.36595 0.36917 0.37228 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37284 Eigenvalues --- 0.52494 0.53674 RFO step: Lambda=-8.82055476D-02 EMin=-8.81657166D-02 I= 1 Eig= -8.82D-02 Dot1= 1.12D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.12D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.69D-06. Quartic linear search produced a step of -0.95814. Iteration 1 RMS(Cart)= 0.12023390 RMS(Int)= 0.02976020 Iteration 2 RMS(Cart)= 0.04758728 RMS(Int)= 0.00397047 Iteration 3 RMS(Cart)= 0.00299143 RMS(Int)= 0.00320048 Iteration 4 RMS(Cart)= 0.00000981 RMS(Int)= 0.00320047 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00320047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04817 0.00087 0.00381 -0.00337 0.00045 2.04862 R2 2.04843 0.00144 0.00392 -0.01648 -0.01256 2.03587 R3 2.90753 0.00341 0.00876 -0.09497 -0.08621 2.82132 R4 2.88058 -0.00150 -0.00840 -0.02777 -0.03616 2.84442 R5 2.05023 0.00155 0.00251 -0.02135 -0.01884 2.03140 R6 2.04724 0.00060 0.00436 0.00399 0.00835 2.05559 R7 2.87531 0.00077 -0.00349 -0.02696 -0.03045 2.84486 R8 2.03610 -0.00125 -0.00201 0.01752 0.01552 2.05161 R9 2.50371 -0.01204 -0.01786 0.08980 0.07193 2.57564 R10 2.02636 0.00076 0.00208 -0.02172 -0.01964 2.00672 R11 2.03302 -0.00078 -0.00133 0.01290 0.01158 2.04459 R12 2.03539 -0.00065 -0.00125 0.01408 0.01283 2.04822 R13 2.49804 -0.00638 -0.01133 0.01521 0.00388 2.50192 R14 2.02568 0.00131 0.00277 -0.02323 -0.02046 2.00522 R15 2.03210 -0.00034 -0.00040 0.00941 0.00902 2.04111 A1 1.88028 -0.00002 -0.00983 0.06729 0.05595 1.93623 A2 1.90078 0.00034 0.00146 0.02080 0.02147 1.92225 A3 1.91549 -0.00150 -0.00464 0.03646 0.03123 1.94672 A4 1.90041 -0.00054 0.00130 0.02829 0.02652 1.92693 A5 1.91483 -0.00055 -0.00253 -0.00180 -0.00556 1.90928 A6 1.95060 0.00221 0.01331 -0.14333 -0.13134 1.81926 A7 1.90348 -0.00170 -0.00218 0.03693 0.03127 1.93476 A8 1.89944 0.00140 0.00339 0.01076 0.01432 1.91376 A9 1.95106 0.00120 0.01285 -0.14864 -0.13698 1.81409 A10 1.88223 -0.00035 -0.01162 0.06508 0.05194 1.93417 A11 1.90273 0.00179 0.00946 -0.02148 -0.01333 1.88940 A12 1.92354 -0.00240 -0.01290 0.06483 0.05096 1.97450 A13 2.02051 0.00053 0.00418 0.03519 0.03807 2.05858 A14 2.16103 0.00273 0.01624 -0.13969 -0.12483 2.03620 A15 2.09900 -0.00310 -0.01789 0.10772 0.08832 2.18732 A16 2.12279 0.00046 0.00290 -0.05289 -0.05092 2.07188 A17 2.12752 -0.00034 0.00219 -0.00865 -0.00739 2.12013 A18 2.03062 0.00013 -0.00293 0.06381 0.05996 2.09057 A19 2.01285 0.00044 0.01103 0.07063 0.07064 2.08349 A20 2.15292 0.00530 0.02425 -0.13888 -0.12589 2.02703 A21 2.09433 -0.00424 -0.01315 0.09481 0.07002 2.16435 A22 2.11661 0.00207 0.00892 -0.05049 -0.05002 2.06659 A23 2.12064 0.00077 0.00900 -0.01504 -0.01447 2.10617 A24 2.02638 -0.00050 0.00081 0.08595 0.07826 2.10464 D1 1.09116 0.00076 0.01420 -0.11302 -0.09933 0.99183 D2 3.14036 0.00018 0.00097 -0.00812 -0.00743 3.13293 D3 -1.01414 -0.00111 -0.00456 -0.01599 -0.02033 -1.03447 D4 3.13705 0.00062 0.00398 -0.00496 -0.00100 3.13605 D5 -1.09693 0.00004 -0.00925 0.09994 0.09090 -1.00604 D6 1.03175 -0.00125 -0.01478 0.09207 0.07799 1.10974 D7 -1.02803 0.00099 0.01036 -0.08038 -0.07045 -1.09847 D8 1.02118 0.00041 -0.00287 0.02452 0.02145 1.04263 D9 -3.13332 -0.00088 -0.00840 0.01665 0.00855 -3.12478 D10 -2.17013 -0.00200 0.00468 -0.00281 0.00318 -2.16695 D11 0.89328 0.00026 0.07957 0.05019 0.12873 1.02202 D12 2.05027 -0.00074 0.02086 -0.10564 -0.08270 1.96757 D13 -1.16950 0.00151 0.09575 -0.05263 0.04286 -1.12665 D14 -0.05948 -0.00114 0.01214 -0.04604 -0.03378 -0.09325 D15 3.00394 0.00111 0.08703 0.00697 0.09178 3.09572 D16 0.15274 0.00351 -0.02643 0.13501 0.10895 0.26169 D17 -2.75896 -0.00323 -0.24692 -0.01005 -0.25367 -3.01263 D18 -1.95300 0.00367 -0.03856 0.19792 0.15677 -1.79623 D19 1.41849 -0.00307 -0.25905 0.05285 -0.20585 1.21264 D20 2.26752 0.00443 -0.02250 0.09351 0.06882 2.33634 D21 -0.64418 -0.00231 -0.24300 -0.05156 -0.29381 -0.93799 D22 -3.05502 -0.00391 -0.08604 -0.01218 -0.09980 3.12837 D23 0.01176 0.00040 -0.01387 0.02787 0.01238 0.02414 D24 0.00506 -0.00139 -0.00795 0.03936 0.03302 0.03808 D25 3.07183 0.00292 0.06422 0.07941 0.14520 -3.06615 D26 2.89214 0.01159 0.24661 0.06252 0.31012 -3.08092 D27 -0.03005 -0.00130 0.03528 -0.06105 -0.02393 -0.05398 D28 -0.00932 0.00390 0.01631 -0.08404 -0.06958 -0.07890 D29 -2.93152 -0.00899 -0.19502 -0.20761 -0.40362 2.94804 Item Value Threshold Converged? Maximum Force 0.012040 0.000450 NO RMS Force 0.003084 0.000300 NO Maximum Displacement 0.394514 0.001800 NO RMS Displacement 0.151385 0.001200 NO Predicted change in Energy=-1.677782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140597 0.489090 0.050158 2 1 0 0.215092 -0.534970 0.054527 3 1 0 -1.217391 0.522669 0.056627 4 6 0 0.410339 1.229556 1.223681 5 1 0 1.484774 1.195921 1.227319 6 1 0 0.055766 2.257776 1.206736 7 6 0 0.375980 1.248428 -1.142396 8 1 0 0.924540 2.167713 -0.961653 9 6 0 0.062242 0.746312 -2.370052 10 1 0 0.399844 1.263183 -3.234071 11 1 0 -0.547311 -0.140984 -2.478545 12 6 0 -0.089851 0.451014 2.411123 13 1 0 -0.487793 -0.546317 2.263642 14 6 0 0.136068 0.989945 3.599138 15 1 0 -0.151121 0.445349 4.463376 16 1 0 0.694937 1.909785 3.689669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084081 0.000000 3 H 1.077336 1.780621 0.000000 4 C 1.492976 2.125699 2.123960 0.000000 5 H 2.127710 2.446123 3.020842 1.074968 0.000000 6 H 2.122377 3.025294 2.440138 1.087771 1.780457 7 C 1.505201 2.153838 2.122077 2.366402 2.616817 8 H 2.230708 2.973287 2.886336 2.433152 2.459642 9 C 2.442279 2.746567 2.752499 3.642748 3.894461 10 H 3.417230 3.752648 3.740656 4.457892 4.591906 11 H 2.637565 2.674497 2.704910 4.062260 4.432845 12 C 2.361818 2.572684 2.611538 1.505436 2.106116 13 H 2.468223 2.318268 2.558507 2.245414 2.828494 14 C 3.594810 3.859518 3.820940 2.403213 2.736231 15 H 4.413447 4.531345 4.534572 3.380213 3.702915 16 H 3.995314 4.406965 4.333599 2.573869 2.682650 6 7 8 9 10 6 H 0.000000 7 C 2.576770 0.000000 8 H 2.337690 1.085667 0.000000 9 C 3.883038 1.362971 2.178882 0.000000 10 H 4.563812 2.091863 2.501473 1.061913 0.000000 11 H 4.438361 2.137341 3.130079 1.081952 1.854618 12 C 2.176269 3.671562 3.918120 4.792700 5.724303 13 H 3.045562 3.945670 4.445579 4.841958 5.855514 14 C 2.708769 4.754631 4.775944 5.974616 6.843755 15 H 3.732747 5.687482 5.792627 6.843380 7.760355 16 H 2.587391 4.887533 4.664123 6.202757 6.960126 11 12 13 14 15 11 H 0.000000 12 C 4.946573 0.000000 13 H 4.759850 1.083871 0.000000 14 C 6.219665 1.323958 2.129049 0.000000 15 H 6.977895 2.053175 2.436304 1.061117 0.000000 16 H 6.617832 2.092507 3.076498 1.080109 1.859841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575919 0.457911 -0.039846 2 1 0 -0.568895 1.149986 0.794550 3 1 0 -0.565243 0.986479 -0.978545 4 6 0 0.592408 -0.467256 0.049903 5 1 0 0.591849 -0.994611 0.986627 6 1 0 0.572787 -1.163399 -0.785709 7 6 0 -1.773568 -0.452599 0.007466 8 1 0 -1.598709 -1.524074 0.001253 9 6 0 -2.997935 0.146159 -0.002776 10 1 0 -3.865364 -0.466066 0.017357 11 1 0 -3.100426 1.221435 -0.065207 12 6 0 1.784956 0.451232 0.026545 13 1 0 1.643064 1.511342 0.202073 14 6 0 2.969889 -0.133355 -0.057462 15 1 0 3.837446 0.476498 -0.020110 16 1 0 3.054493 -1.210143 -0.055267 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0011915 1.4162634 1.3414616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8623299480 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= 6.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007318 -0.000286 -0.000313 Ang= 0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000033 -0.000814 -0.000766 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=4722434. 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) = -231.658415254 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0010 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 0.020516522 0.026093620 -0.023525932 2 1 -0.002772682 0.000647466 -0.002505151 3 1 -0.004357821 -0.003943633 0.002339039 4 6 -0.021669999 -0.028124223 0.018547247 5 1 0.006662757 0.003920010 -0.004311739 6 1 0.002641046 -0.003811569 0.005510120 7 6 -0.030819120 -0.044377757 -0.069657285 8 1 -0.002671655 -0.009775939 -0.008766724 9 6 0.020412558 0.035949827 0.045121480 10 1 -0.000713973 -0.001127296 -0.013056615 11 1 0.006378115 0.004895273 -0.000253561 12 6 0.023257242 0.031457620 0.034370133 13 1 -0.002845591 0.011012373 0.002959050 14 6 -0.005214252 -0.024216112 -0.006314002 15 1 0.000174905 0.003186826 0.015555258 16 1 -0.008978050 -0.001786486 0.003988681 ------------------------------------------------------------------- Cartesian Forces: Max 0.069657285 RMS 0.020016957 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 0.051615123 RMS 0.016824341 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 Iteration 1 RMS(Cart)= 0.13879817 RMS(Int)= 0.03072133 Iteration 2 RMS(Cart)= 0.04327039 RMS(Int)= 0.00228884 Iteration 3 RMS(Cart)= 0.00255689 RMS(Int)= 0.00000762 Iteration 4 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 3 4 7 6 5 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95814. Iteration 1 RMS(Cart)= 0.08502420 RMS(Int)= 0.01436786 Iteration 2 RMS(Cart)= 0.02294608 RMS(Int)= 0.00660708 Iteration 3 RMS(Cart)= 0.00055350 RMS(Int)= 0.00659580 Iteration 4 RMS(Cart)= 0.00000496 RMS(Int)= 0.00659580 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00659580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04817 0.00087 0.00381 0.00000 0.00426 2.05243 R2 2.04843 0.00144 0.00392 0.00000 -0.00863 2.03979 R3 2.90753 0.00341 0.00876 0.00000 -0.07745 2.83007 R4 2.88058 -0.00150 -0.00840 0.00000 -0.04456 2.83602 R5 2.05023 0.00155 0.00251 0.00000 -0.01633 2.03391 R6 2.04724 0.00060 0.00436 0.00000 0.01271 2.05995 R7 2.87531 0.00077 -0.00349 0.00000 -0.03394 2.84137 R8 2.03610 -0.00125 -0.00201 0.00000 0.01351 2.04960 R9 2.50371 -0.01204 -0.01786 0.00000 0.05407 2.55778 R10 2.02636 0.00076 0.00208 0.00000 -0.01756 2.00880 R11 2.03302 -0.00078 -0.00133 0.00000 0.01025 2.04327 R12 2.03539 -0.00065 -0.00125 0.00000 0.01158 2.04697 R13 2.49804 -0.00638 -0.01133 0.00000 -0.00745 2.49059 R14 2.02568 0.00131 0.00277 0.00000 -0.01769 2.00799 R15 2.03210 -0.00034 -0.00040 0.00000 0.00862 2.04071 A1 1.88028 -0.00002 -0.00983 0.00000 0.04632 1.92660 A2 1.90078 0.00034 0.00146 0.00000 0.02296 1.92374 A3 1.91549 -0.00150 -0.00464 0.00000 0.02706 1.94255 A4 1.90041 -0.00054 0.00130 0.00000 0.02825 1.92866 A5 1.91483 -0.00055 -0.00253 0.00000 -0.00746 1.90737 A6 1.95060 0.00221 0.01331 0.00000 -0.11759 1.83302 A7 1.90348 -0.00170 -0.00218 0.00000 0.03045 1.93394 A8 1.89944 0.00140 0.00339 0.00000 0.01721 1.91665 A9 1.95106 0.00120 0.01285 0.00000 -0.12361 1.82745 A10 1.88223 -0.00035 -0.01162 0.00000 0.04044 1.92267 A11 1.90273 0.00179 0.00946 0.00000 -0.00320 1.89953 A12 1.92354 -0.00240 -0.01290 0.00000 0.03831 1.96185 A13 2.02051 0.00053 0.00418 0.00000 0.03947 2.05998 A14 2.16103 0.00273 0.01624 0.00000 -0.11140 2.04963 A15 2.09900 -0.00310 -0.01789 0.00000 0.06756 2.16655 A16 2.12279 0.00046 0.00290 0.00000 -0.05024 2.07255 A17 2.12752 -0.00034 0.00219 0.00000 -0.00742 2.12009 A18 2.03062 0.00013 -0.00293 0.00000 0.05479 2.08541 A19 2.01285 0.00044 0.01103 0.00000 0.05715 2.07000 A20 2.15292 0.00530 0.02425 0.00000 -0.12507 2.02785 A21 2.09433 -0.00424 -0.01315 0.00000 0.03312 2.12745 A22 2.11661 0.00207 0.00892 0.00000 -0.06021 2.05641 A23 2.12064 0.00077 0.00900 0.00000 -0.02453 2.09612 A24 2.02638 -0.00050 0.00081 0.00000 0.05895 2.08533 D1 1.09116 0.00076 0.01420 0.00000 -0.08526 1.00590 D2 3.14036 0.00018 0.00097 0.00000 -0.00644 3.13392 D3 -1.01414 -0.00111 -0.00456 0.00000 -0.02514 -1.03928 D4 3.13705 0.00062 0.00398 0.00000 0.00308 3.14013 D5 -1.09693 0.00004 -0.00925 0.00000 0.08190 -1.01503 D6 1.03175 -0.00125 -0.01478 0.00000 0.06320 1.09495 D7 -1.02803 0.00099 0.01036 0.00000 -0.06010 -1.08812 D8 1.02118 0.00041 -0.00287 0.00000 0.01872 1.03990 D9 -3.13332 -0.00088 -0.00840 0.00000 0.00002 -3.13330 D10 -2.17013 -0.00200 0.00468 0.00000 0.00799 -2.16214 D11 0.89328 0.00026 0.07957 0.00000 0.20789 1.10117 D12 2.05027 -0.00074 0.02086 0.00000 -0.06160 1.98867 D13 -1.16950 0.00151 0.09575 0.00000 0.13830 -1.03120 D14 -0.05948 -0.00114 0.01214 0.00000 -0.02119 -0.08066 D15 3.00394 0.00111 0.08703 0.00000 0.17871 -3.10053 D16 0.15274 0.00351 -0.02643 0.00000 0.08091 0.23365 D17 -2.75896 -0.00323 -0.24692 0.00000 -0.50073 3.02349 D18 -1.95300 0.00367 -0.03856 0.00000 0.11800 -1.83500 D19 1.41849 -0.00307 -0.25905 0.00000 -0.46364 0.95485 D20 2.26752 0.00443 -0.02250 0.00000 0.04592 2.31344 D21 -0.64418 -0.00231 -0.24300 0.00000 -0.53572 -1.17990 D22 3.22817 -0.00391 -0.08604 0.00000 -0.18597 3.04220 D23 0.01176 0.00040 -0.01387 0.00000 -0.00183 0.00993 D24 0.00506 -0.00139 -0.00795 0.00000 0.02540 0.03046 D25 -3.21136 0.00292 0.06422 0.00000 0.20955 -3.00181 D26 -3.39104 0.01159 0.24661 0.00000 0.55115 -2.83989 D27 -0.03005 -0.00130 0.03528 0.00000 0.01134 -0.01871 D28 -0.00932 0.00390 0.01631 0.00000 -0.05326 -0.06258 D29 3.35167 -0.00899 -0.19502 0.00000 -0.59306 2.75860 Item Value Threshold Converged? Maximum Force 0.051615 0.000450 NO RMS Force 0.016824 0.000300 NO Maximum Displacement 0.337780 0.001800 NO RMS Displacement 0.102337 0.001200 NO Predicted change in Energy=-3.055099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135019 0.485041 0.048615 2 1 0 0.246704 -0.530024 0.108128 3 1 0 -1.212882 0.478653 -0.008864 4 6 0 0.322477 1.280372 1.232247 5 1 0 1.396907 1.288733 1.295068 6 1 0 -0.057699 2.299583 1.161910 7 6 0 0.420631 1.207383 -1.143757 8 1 0 0.941914 2.143456 -0.975241 9 6 0 0.111644 0.719832 -2.368025 10 1 0 0.416524 1.265810 -3.227649 11 1 0 -0.518637 -0.150708 -2.486372 12 6 0 -0.227652 0.544342 2.422373 13 1 0 -0.614653 -0.457198 2.279228 14 6 0 0.159537 0.978840 3.604879 15 1 0 0.027624 0.332876 4.438195 16 1 0 0.848097 1.807479 3.678543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086100 0.000000 3 H 1.079412 1.778063 0.000000 4 C 1.497611 2.132350 2.130829 0.000000 5 H 2.132220 2.457574 3.027782 1.076297 0.000000 6 H 2.130250 3.034764 2.453761 1.090080 1.776353 7 C 1.500759 2.148500 2.118347 2.379150 2.628231 8 H 2.226748 2.967238 2.889394 2.449820 2.468172 9 C 2.440516 2.776997 2.716280 3.649741 3.923493 10 H 3.412873 3.792264 3.692581 4.460911 4.627812 11 H 2.641495 2.731494 2.648795 4.072295 4.476671 12 C 2.376305 2.595189 2.624100 1.503590 2.112848 13 H 2.468501 2.336859 2.543434 2.234620 2.839580 14 C 3.602445 3.809401 3.897801 2.397259 2.638625 15 H 4.395227 4.420641 4.619138 3.356008 3.559191 16 H 3.986444 4.309693 4.428361 2.557046 2.500248 6 7 8 9 10 6 H 0.000000 7 C 2.595727 0.000000 8 H 2.364533 1.084604 0.000000 9 C 3.871011 1.353518 2.157754 0.000000 10 H 4.534512 2.084715 2.473791 1.063014 0.000000 11 H 4.418863 2.128204 3.111256 1.081249 1.852172 12 C 2.167608 3.684722 3.933043 4.805604 5.732210 13 H 3.026291 3.944549 4.447231 4.848697 5.861550 14 C 2.785615 4.761296 4.790192 5.978708 6.843378 15 H 3.822206 5.663691 5.780952 6.817728 7.732190 16 H 2.719573 4.878260 4.666839 6.187594 6.940832 11 12 13 14 15 11 H 0.000000 12 C 4.966240 0.000000 13 H 4.776410 1.083209 0.000000 14 C 6.232105 1.317962 2.102124 0.000000 15 H 6.962892 2.042895 2.387022 1.062585 0.000000 16 H 6.611250 2.081037 3.037512 1.079900 1.850595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580244 0.458602 -0.013417 2 1 0 -0.528875 1.103896 0.858689 3 1 0 -0.622852 1.049014 -0.916040 4 6 0 0.599200 -0.463757 -0.045096 5 1 0 0.647204 -1.053993 0.853644 6 1 0 0.536998 -1.113319 -0.918294 7 6 0 -1.778129 -0.443533 0.045745 8 1 0 -1.614183 -1.513530 -0.022043 9 6 0 -2.999386 0.139921 0.034650 10 1 0 -3.861592 -0.479720 -0.016767 11 1 0 -3.111478 1.213743 -0.024007 12 6 0 1.794725 0.446892 -0.092224 13 1 0 1.654108 1.498903 0.124204 14 6 0 2.972994 -0.134208 0.012789 15 1 0 3.806224 0.475723 0.263388 16 1 0 3.039485 -1.204220 0.142543 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1211206 1.4121475 1.3389624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9440424648 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= 7.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003829 -0.001149 -0.000329 Ang= -0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009287 -0.000794 0.000011 Ang= -1.07 deg. Keep R1 ints in memory in canonical form, NReq=4722462. 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) = -231.655406190 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0009 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 0.021214794 0.020069777 -0.018663289 2 1 -0.002534508 0.001264927 -0.001315948 3 1 -0.002650768 -0.003271077 0.002376276 4 6 -0.030720189 -0.016438169 0.012495040 5 1 0.004664880 0.002701063 -0.002583624 6 1 0.002603388 -0.004002678 0.002928347 7 6 -0.029410365 -0.034368725 -0.062377566 8 1 0.000303567 -0.010239807 -0.006801452 9 6 0.014179785 0.032906623 0.036973313 10 1 0.001418085 -0.002688928 -0.012283106 11 1 0.007333566 0.003126208 -0.000620659 12 6 0.035590628 0.014636609 0.025887973 13 1 -0.010368281 0.012331667 0.001798078 14 6 0.004831320 -0.024736166 -0.000999340 15 1 -0.004508487 0.005870061 0.016788354 16 1 -0.011947415 0.002838616 0.006397602 ------------------------------------------------------------------- Cartesian Forces: Max 0.062377566 RMS 0.017802925 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 0.047012872 RMS 0.015760988 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 2 3 4 7 6 8 5 ITU= 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98459. Iteration 1 RMS(Cart)= 0.15176275 RMS(Int)= 0.02730499 Iteration 2 RMS(Cart)= 0.03600419 RMS(Int)= 0.00170612 Iteration 3 RMS(Cart)= 0.00185028 RMS(Int)= 0.00008005 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00007996 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05243 -0.00215 -0.00028 0.00000 -0.00028 2.05215 R2 2.03979 0.00254 0.01253 0.00000 0.01253 2.05233 R3 2.83007 0.04294 0.08526 0.00000 0.08526 2.91533 R4 2.83602 0.02813 0.03524 0.00000 0.03524 2.87127 R5 2.03391 0.00453 0.01866 0.00000 0.01866 2.05256 R6 2.05995 -0.00484 -0.00803 0.00000 -0.00803 2.05192 R7 2.84137 0.02914 0.02983 0.00000 0.02983 2.87120 R8 2.04960 -0.00975 -0.01536 0.00000 -0.01536 2.03424 R9 2.55778 -0.03902 -0.07159 0.00000 -0.07159 2.48618 R10 2.00880 0.00896 0.01942 0.00000 0.01942 2.02823 R11 2.04327 -0.00672 -0.01145 0.00000 -0.01145 2.03181 R12 2.04697 -0.00794 -0.01269 0.00000 -0.01269 2.03428 R13 2.49059 0.01121 -0.00431 0.00000 -0.00431 2.48628 R14 2.00799 0.01016 0.02026 0.00000 0.02026 2.02826 R15 2.04071 -0.00500 -0.00889 0.00000 -0.00889 2.03182 A1 1.92660 0.00472 -0.05571 0.00000 -0.05569 1.87091 A2 1.92374 -0.01085 -0.02110 0.00000 -0.02109 1.90264 A3 1.94255 -0.01458 -0.03141 0.00000 -0.03140 1.91115 A4 1.92866 -0.01246 -0.02648 0.00000 -0.02644 1.90222 A5 1.90737 -0.01068 0.00474 0.00000 0.00477 1.91214 A6 1.83302 0.04506 0.12945 0.00000 0.12948 1.96249 A7 1.93394 -0.01335 -0.03223 0.00000 -0.03217 1.90176 A8 1.91665 -0.01088 -0.01347 0.00000 -0.01347 1.90318 A9 1.82745 0.04701 0.13491 0.00000 0.13494 1.96238 A10 1.92267 0.00541 -0.05176 0.00000 -0.05174 1.87094 A11 1.89953 -0.01085 0.01286 0.00000 0.01289 1.91242 A12 1.96185 -0.01624 -0.05098 0.00000 -0.05096 1.91088 A13 2.05998 -0.01009 -0.03457 0.00000 -0.03453 2.02545 A14 2.04963 0.03201 0.12638 0.00000 0.12641 2.17604 A15 2.16655 -0.02137 -0.08490 0.00000 -0.08486 2.08169 A16 2.07255 0.01059 0.05245 0.00000 0.05248 2.12503 A17 2.12009 -0.00342 0.00956 0.00000 0.00958 2.12968 A18 2.08541 -0.00651 -0.05695 0.00000 -0.05693 2.02848 A19 2.07000 -0.01649 -0.04494 0.00000 -0.04464 2.02536 A20 2.02785 0.04007 0.14806 0.00000 0.14835 2.17620 A21 2.12745 -0.01850 -0.04612 0.00000 -0.04583 2.08162 A22 2.05641 0.01448 0.06844 0.00000 0.06867 2.12507 A23 2.09612 0.00307 0.03340 0.00000 0.03363 2.12975 A24 2.08533 -0.01089 -0.05721 0.00000 -0.05699 2.02835 D1 1.00590 0.00981 0.09854 0.00000 0.09855 1.10445 D2 3.13392 0.00047 0.00733 0.00000 0.00734 3.14126 D3 -1.03928 0.00270 0.02007 0.00000 0.02006 -1.01922 D4 3.14013 0.00006 0.00106 0.00000 0.00106 3.14119 D5 -1.01503 -0.00928 -0.09015 0.00000 -0.09015 -1.10518 D6 1.09495 -0.00705 -0.07741 0.00000 -0.07742 1.01753 D7 -1.08812 0.00664 0.06982 0.00000 0.06983 -1.01830 D8 1.03990 -0.00270 -0.02139 0.00000 -0.02138 1.01852 D9 -3.13330 -0.00047 -0.00865 0.00000 -0.00866 3.14123 D10 -2.16214 -0.00412 -0.00305 0.00000 -0.00307 -2.16521 D11 1.10117 -0.00736 -0.12291 0.00000 -0.12290 0.97827 D12 1.98867 0.00681 0.08208 0.00000 0.08205 2.07072 D13 -1.03120 0.00357 -0.03778 0.00000 -0.03778 -1.06898 D14 -0.08066 0.00216 0.03334 0.00000 0.03334 -0.04732 D15 -3.10053 -0.00108 -0.08652 0.00000 -0.08649 3.09616 D16 0.23365 -0.00660 -0.10682 0.00000 -0.10684 0.12680 D17 3.02349 0.00462 0.23928 0.00000 0.23924 -3.02045 D18 -1.83500 -0.01080 -0.15581 0.00000 -0.15578 -1.99078 D19 0.95485 0.00043 0.19029 0.00000 0.19030 1.14515 D20 2.31344 0.00076 -0.06834 0.00000 -0.06832 2.24512 D21 -1.17990 0.01198 0.27776 0.00000 0.27776 -0.90214 D22 3.04220 0.00508 0.09468 0.00000 0.09470 3.13691 D23 0.00993 -0.00152 -0.01246 0.00000 -0.01244 -0.00251 D24 0.03046 0.00043 -0.03318 0.00000 -0.03320 -0.00274 D25 -3.00181 -0.00617 -0.14033 0.00000 -0.14035 3.14103 D26 -2.83989 -0.01579 -0.28924 0.00000 -0.28925 -3.12914 D27 -0.01871 0.00501 0.02509 0.00000 0.02508 0.00637 D28 -0.06258 -0.00317 0.06919 0.00000 0.06920 0.00662 D29 2.75860 0.01764 0.38352 0.00000 0.38353 -3.14105 Item Value Threshold Converged? Maximum Force 0.047013 0.000450 NO RMS Force 0.015761 0.000300 NO Maximum Displacement 0.480122 0.001800 NO RMS Displacement 0.163598 0.001200 NO Predicted change in Energy=-1.600883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117383 0.497513 -0.005627 2 1 0 0.233101 -0.530303 -0.012748 3 1 0 -1.202343 0.466515 0.031690 4 6 0 0.408720 1.199155 1.263595 5 1 0 1.493813 1.229556 1.226028 6 1 0 0.058833 2.227039 1.271052 7 6 0 0.328000 1.194119 -1.280372 8 1 0 0.902409 2.095250 -1.150709 9 6 0 0.058123 0.772767 -2.497138 10 1 0 0.393473 1.305174 -3.366642 11 1 0 -0.511208 -0.121263 -2.677698 12 6 0 -0.037157 0.502746 2.538234 13 1 0 -0.545703 -0.437365 2.410108 14 6 0 0.162161 0.965842 3.753484 15 1 0 -0.163681 0.428205 4.623405 16 1 0 0.664360 1.899518 3.932612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085954 0.000000 3 H 1.086044 1.748176 0.000000 4 C 1.542728 2.156598 2.156356 0.000000 5 H 2.156111 2.494206 3.045969 1.086169 0.000000 6 H 2.156901 3.046547 2.495201 1.085828 1.748190 7 C 1.519408 2.142314 2.143097 2.545253 2.764493 8 H 2.214487 2.938785 2.912186 2.622132 2.597703 9 C 2.512806 2.810836 2.842100 3.801031 4.016444 10 H 3.494240 3.826656 3.846900 4.631475 4.723249 11 H 2.770911 2.797010 2.857260 4.257177 4.591720 12 C 2.545131 2.765455 2.764368 1.519374 2.143364 13 H 2.625496 2.546646 2.627746 2.214410 2.887957 14 C 3.798473 4.053146 3.995366 2.512922 2.868951 15 H 4.629782 4.750799 4.707880 3.494329 3.864146 16 H 4.252819 4.653588 4.555795 2.771194 2.909028 6 7 8 9 10 6 H 0.000000 7 C 2.765708 0.000000 8 H 2.567862 1.076474 0.000000 9 C 4.039080 1.315632 2.067523 0.000000 10 H 4.740256 2.090249 2.406989 1.073291 0.000000 11 H 4.629481 2.094521 3.040221 1.075188 1.824230 12 C 2.141998 3.897832 4.126398 5.043507 5.974688 13 H 2.960061 4.128528 4.603323 5.090195 6.106499 14 C 2.786353 5.041758 5.086712 6.254469 7.131960 15 H 3.810983 5.973522 6.103768 7.132324 8.057316 16 H 2.749152 5.271237 5.092654 6.555820 7.328419 11 12 13 14 15 11 H 0.000000 12 C 5.274472 0.000000 13 H 5.097733 1.076495 0.000000 14 C 6.557082 1.315682 2.067540 0.000000 15 H 7.329993 2.090335 2.407039 1.073308 0.000000 16 H 7.011542 2.094610 3.040279 1.075193 1.824174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633484 0.437783 -0.022566 2 1 0 -0.636597 1.126654 0.816924 3 1 0 -0.597689 1.035760 -0.928454 4 6 0 0.634140 -0.438419 0.050967 5 1 0 0.598097 -1.035959 0.957284 6 1 0 0.637589 -1.127664 -0.788052 7 6 0 -1.909914 -0.386288 -0.007200 8 1 0 -1.782443 -1.455110 0.005758 9 6 0 -3.125648 0.116570 -0.010820 10 1 0 -3.996447 -0.510815 -0.003689 11 1 0 -3.304031 1.176787 -0.023048 12 6 0 1.910462 0.385746 0.035077 13 1 0 1.784760 1.452986 0.098632 14 6 0 3.124433 -0.115409 -0.043262 15 1 0 3.995681 0.511410 -0.039558 16 1 0 3.301149 -1.173943 -0.108977 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0666508 1.2732795 1.2191938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0965118273 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= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000014 -0.000006 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003799 0.001134 0.000323 Ang= 0.46 deg. Keep R1 ints in memory in canonical form, NReq=4721926. 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) = -231.685515478 A.U. after 8 cycles NFock= 8 Conv=0.13D-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 -0.000299764 -0.000446298 0.000130008 2 1 0.000039091 0.000053626 -0.000020848 3 1 0.000037016 0.000303355 0.000045313 4 6 -0.000256739 0.000689811 -0.000024658 5 1 0.000040910 -0.000546354 -0.000027039 6 1 0.000175518 -0.000019178 0.000038223 7 6 0.000234721 0.000365801 0.000356363 8 1 -0.000137371 0.000127697 0.000068991 9 6 -0.000218170 -0.000253272 -0.000475264 10 1 0.000104378 -0.000019792 0.000067383 11 1 0.000028301 -0.000047507 0.000040485 12 6 -0.000023726 -0.000383636 -0.000396089 13 1 0.000391028 -0.000246812 -0.000085458 14 6 0.000273895 0.000252014 0.000442037 15 1 -0.000243584 0.000080492 -0.000092507 16 1 -0.000145504 0.000090051 -0.000066940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689811 RMS 0.000248492 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 0.000459992 RMS 0.000150159 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 7 5 9 ITU= 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09304 0.00002 0.00237 0.00237 0.01250 Eigenvalues --- 0.02308 0.02681 0.02682 0.03805 0.03958 Eigenvalues --- 0.04229 0.05077 0.05317 0.09148 0.09186 Eigenvalues --- 0.11774 0.12770 0.13592 0.15479 0.15998 Eigenvalues --- 0.16008 0.16032 0.16130 0.18254 0.21961 Eigenvalues --- 0.22002 0.23620 0.27943 0.28467 0.29109 Eigenvalues --- 0.36482 0.36975 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37237 0.37294 Eigenvalues --- 0.50897 0.54309 RFO step: Lambda=-9.30457801D-02 EMin=-9.30377973D-02 I= 1 Eig= -9.30D-02 Dot1= 5.17D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.17D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.15D-05. Quartic linear search produced a step of -0.01414. Iteration 1 RMS(Cart)= 0.11281423 RMS(Int)= 0.01243118 Iteration 2 RMS(Cart)= 0.01957045 RMS(Int)= 0.00301009 Iteration 3 RMS(Cart)= 0.00039778 RMS(Int)= 0.00298474 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00298474 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00298474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05215 -0.00004 0.00000 -0.01311 -0.01311 2.03904 R2 2.05233 -0.00004 0.00000 -0.02132 -0.02132 2.03101 R3 2.91533 -0.00014 0.00002 -0.08274 -0.08272 2.83261 R4 2.87127 0.00003 0.00001 0.01182 0.01183 2.88310 R5 2.05256 0.00003 0.00000 -0.01932 -0.01932 2.03325 R6 2.05192 -0.00007 0.00000 -0.01088 -0.01088 2.04104 R7 2.87120 -0.00015 0.00001 -0.00552 -0.00551 2.86569 R8 2.03424 0.00004 0.00000 0.01349 0.01349 2.04773 R9 2.48618 0.00046 -0.00002 0.09254 0.09253 2.57871 R10 2.02823 -0.00003 0.00000 -0.01854 -0.01854 2.00969 R11 2.03181 0.00002 0.00000 0.00987 0.00986 2.04168 R12 2.03428 0.00004 0.00000 0.01004 0.01004 2.04432 R13 2.48628 0.00039 0.00000 0.03987 0.03987 2.52615 R14 2.02826 -0.00004 0.00000 -0.02170 -0.02170 2.00656 R15 2.03182 0.00000 0.00000 0.00574 0.00574 2.03756 A1 1.87091 0.00009 -0.00001 0.01876 0.01786 1.88878 A2 1.90264 -0.00001 0.00000 0.01012 0.01030 1.91295 A3 1.91115 0.00006 -0.00001 0.03371 0.03291 1.94406 A4 1.90222 0.00000 -0.00001 0.01667 0.01641 1.91863 A5 1.91214 0.00001 0.00000 0.02100 0.02024 1.93238 A6 1.96249 -0.00014 0.00003 -0.09512 -0.09531 1.86718 A7 1.90176 0.00006 -0.00001 0.03523 0.03376 1.93553 A8 1.90318 -0.00005 0.00000 -0.00342 -0.00254 1.90064 A9 1.96238 -0.00013 0.00003 -0.09607 -0.09631 1.86608 A10 1.87094 0.00010 -0.00001 0.02160 0.02096 1.89190 A11 1.91242 -0.00012 0.00000 -0.01006 -0.01039 1.90203 A12 1.91088 0.00015 -0.00001 0.05806 0.05728 1.96817 A13 2.02545 0.00002 -0.00001 0.01449 0.01374 2.03919 A14 2.17604 -0.00017 0.00003 -0.10988 -0.11069 2.06535 A15 2.08169 0.00015 -0.00002 0.09551 0.09453 2.17622 A16 2.12503 -0.00007 0.00001 -0.02497 -0.02626 2.09877 A17 2.12968 -0.00001 0.00000 -0.01337 -0.01467 2.11501 A18 2.02848 0.00008 -0.00001 0.03850 0.03718 2.06566 A19 2.02536 -0.00001 -0.00001 0.02503 0.01866 2.04401 A20 2.17620 -0.00019 0.00003 -0.12090 -0.12786 2.04834 A21 2.08162 0.00020 -0.00001 0.09690 0.08888 2.17050 A22 2.12507 -0.00007 0.00001 -0.02454 -0.03520 2.08987 A23 2.12975 -0.00002 0.00000 -0.02265 -0.03332 2.09643 A24 2.02835 0.00010 -0.00002 0.04855 0.03747 2.06582 D1 1.10445 -0.00015 0.00002 -0.04805 -0.04812 1.05632 D2 3.14126 -0.00002 0.00000 -0.00442 -0.00458 3.13668 D3 -1.01922 0.00005 0.00000 0.00339 0.00409 -1.01512 D4 3.14119 -0.00004 0.00000 -0.01065 -0.01095 3.13024 D5 -1.10518 0.00008 -0.00002 0.03299 0.03260 -1.07258 D6 1.01753 0.00016 -0.00002 0.04080 0.04127 1.05880 D7 -1.01830 -0.00013 0.00002 -0.03512 -0.03543 -1.05373 D8 1.01852 0.00000 0.00000 0.00851 0.00811 1.02663 D9 3.14123 0.00007 0.00000 0.01632 0.01678 -3.12518 D10 -2.16521 -0.00003 0.00000 0.04158 0.04126 -2.12396 D11 0.97827 -0.00004 -0.00003 -0.03334 -0.03199 0.94628 D12 2.07072 -0.00018 0.00002 -0.01298 -0.01410 2.05662 D13 -1.06898 -0.00019 -0.00001 -0.08790 -0.08734 -1.15632 D14 -0.04732 -0.00009 0.00001 0.01463 0.01354 -0.03378 D15 3.09616 -0.00010 -0.00002 -0.06029 -0.05970 3.03646 D16 0.12680 0.00025 -0.00002 -0.04315 -0.03939 0.08741 D17 -3.02045 0.00029 0.00005 0.17302 0.17199 -2.84846 D18 -1.99078 0.00035 -0.00003 -0.01676 -0.01490 -2.00568 D19 1.14515 0.00039 0.00004 0.19940 0.19648 1.34163 D20 2.24512 0.00021 -0.00002 -0.07089 -0.06929 2.17583 D21 -0.90214 0.00025 0.00006 0.14528 0.14209 -0.76004 D22 3.13691 0.00009 0.00002 0.09441 0.09552 -3.05075 D23 -0.00251 -0.00004 0.00000 -0.00226 -0.00107 -0.00358 D24 -0.00274 0.00008 -0.00001 0.01734 0.01614 0.01340 D25 3.14103 -0.00005 -0.00003 -0.07933 -0.08046 3.06057 D26 -3.12914 -0.00024 -0.00006 -0.26853 -0.27006 2.88399 D27 0.00637 0.00013 0.00001 0.00943 0.00546 0.01183 D28 0.00662 -0.00020 0.00002 -0.04614 -0.04215 -0.03553 D29 -3.14105 0.00017 0.00008 0.23182 0.23337 -2.90769 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.398236 0.001800 NO RMS Displacement 0.126831 0.001200 NO Predicted change in Energy=-1.723392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122191 0.494707 0.046197 2 1 0 0.218363 -0.528133 0.000455 3 1 0 -1.193748 0.488709 0.128950 4 6 0 0.478748 1.171902 1.240829 5 1 0 1.552928 1.176595 1.179374 6 1 0 0.134662 2.195199 1.272787 7 6 0 0.319826 1.283720 -1.182520 8 1 0 0.925632 2.164714 -1.006285 9 6 0 0.003372 0.792825 -2.415807 10 1 0 0.366363 1.272641 -3.292740 11 1 0 -0.543345 -0.132490 -2.526147 12 6 0 0.057956 0.372941 2.459124 13 1 0 -0.492992 -0.541249 2.283001 14 6 0 0.178978 0.962893 3.652559 15 1 0 -0.311817 0.547621 4.497628 16 1 0 0.552783 1.971874 3.721875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079014 0.000000 3 H 1.074764 1.744859 0.000000 4 C 1.498954 2.120482 2.121384 0.000000 5 H 2.134265 2.465160 3.020068 1.075947 0.000000 6 H 2.112384 3.007054 2.446455 1.080071 1.748645 7 C 1.525669 2.166226 2.154739 2.431127 2.666564 8 H 2.234855 2.960605 2.930789 2.496979 2.479312 9 C 2.483165 2.762150 2.828670 3.706841 3.933667 10 H 3.463000 3.756304 3.841413 4.536080 4.627847 11 H 2.680989 2.668417 2.803293 4.115364 4.454094 12 C 2.422704 2.623494 2.647617 1.516459 2.125690 13 H 2.492787 2.390861 2.488334 2.228292 2.890462 14 C 3.649075 3.944943 3.811174 2.439260 2.837261 15 H 4.455782 4.654342 4.457199 3.409026 3.857938 16 H 4.018485 4.495647 4.261369 2.607878 2.845535 6 7 8 9 10 6 H 0.000000 7 C 2.625569 0.000000 8 H 2.412620 1.083610 0.000000 9 C 3.948369 1.364595 2.172417 0.000000 10 H 4.663564 2.110762 2.517231 1.063483 0.000000 11 H 4.506632 2.134490 3.121701 1.080408 1.841094 12 C 2.175753 3.762933 3.996545 4.893285 5.829966 13 H 2.983727 4.000128 4.489336 4.909678 5.926008 14 C 2.680272 4.847758 4.868952 6.073288 6.954727 15 H 3.648761 5.762368 5.868503 6.924959 7.853369 16 H 2.494541 4.957915 4.746757 6.274006 7.051844 11 12 13 14 15 11 H 0.000000 12 C 5.046776 0.000000 13 H 4.826751 1.081807 0.000000 14 C 6.316488 1.336779 2.142353 0.000000 15 H 7.060423 2.079121 2.474476 1.061824 0.000000 16 H 6.683385 2.096660 3.078927 1.078229 1.837885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583075 0.446151 -0.042144 2 1 0 -0.609543 1.157601 0.768663 3 1 0 -0.512174 0.991518 -0.965542 4 6 0 0.607788 -0.450633 0.114344 5 1 0 0.558230 -0.996357 1.040299 6 1 0 0.620427 -1.160593 -0.699505 7 6 0 -1.818594 -0.448913 -0.037465 8 1 0 -1.648977 -1.516504 0.037966 9 6 0 -3.047759 0.143755 -0.041703 10 1 0 -3.927756 -0.447124 0.044687 11 1 0 -3.150164 1.219294 -0.044902 12 6 0 1.833273 0.442383 0.133187 13 1 0 1.664881 1.510944 0.121856 14 6 0 3.018918 -0.136868 -0.080567 15 1 0 3.864658 0.463031 -0.309295 16 1 0 3.077117 -1.197061 -0.268134 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0403040 1.3651438 1.2987293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7379628737 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= 7.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008961 0.000373 0.000335 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722241. 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) = -231.666125125 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 0.013382555 0.020185733 -0.021435781 2 1 0.001565419 -0.002891296 -0.004110368 3 1 -0.007262970 0.000555514 -0.000098925 4 6 -0.002366406 -0.023753889 0.015137790 5 1 0.006886394 0.000815932 -0.004491804 6 1 -0.001169576 0.001507295 0.006822809 7 6 -0.023485543 -0.045893235 -0.054639594 8 1 -0.006547666 -0.004662063 -0.007935276 9 6 0.023625371 0.026159988 0.049550621 10 1 -0.002078381 0.002561200 -0.009145035 11 1 0.000877833 0.006243537 0.000367476 12 6 -0.001039398 0.044041065 0.030399055 13 1 0.009537355 0.001327813 0.007008465 14 6 -0.022718660 -0.015932732 -0.025265756 15 1 0.006041655 -0.004113499 0.013975868 16 1 0.004752017 -0.006151363 0.003860456 ------------------------------------------------------------------- Cartesian Forces: Max 0.054639594 RMS 0.018476519 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 0.054628181 RMS 0.012998424 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 2 3 4 7 5 10 9 ITU= 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00237 0.00237 0.01329 0.02450 Eigenvalues --- 0.02682 0.02737 0.03664 0.04556 0.04637 Eigenvalues --- 0.05228 0.05455 0.05701 0.08284 0.08372 Eigenvalues --- 0.12117 0.12483 0.14887 0.15491 0.15876 Eigenvalues --- 0.16001 0.16004 0.16235 0.20571 0.21873 Eigenvalues --- 0.22068 0.24944 0.28363 0.28542 0.34542 Eigenvalues --- 0.36632 0.37227 0.37228 0.37229 0.37230 Eigenvalues --- 0.37231 0.37231 0.37232 0.37303 0.39150 Eigenvalues --- 0.54321 0.58794 RFO step: Lambda=-7.23867807D-04 EMin= 5.40480688D-05 Quartic linear search produced a step of -0.98670. Iteration 1 RMS(Cart)= 0.11171481 RMS(Int)= 0.05507920 Iteration 2 RMS(Cart)= 0.05174084 RMS(Int)= 0.00600086 Iteration 3 RMS(Cart)= 0.00709280 RMS(Int)= 0.00175584 Iteration 4 RMS(Cart)= 0.00005823 RMS(Int)= 0.00175465 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00175465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03904 0.00341 0.01294 -0.00128 0.01166 2.05070 R2 2.03101 0.00723 0.02103 -0.00162 0.01942 2.05043 R3 2.83261 0.03676 0.08162 -0.00855 0.07307 2.90568 R4 2.88310 0.00729 -0.01167 -0.00024 -0.01192 2.87118 R5 2.03325 0.00714 0.01906 0.00024 0.01930 2.05255 R6 2.04104 0.00200 0.01073 -0.00217 0.00857 2.04961 R7 2.86569 0.01493 0.00544 -0.00623 -0.00079 2.86490 R8 2.04773 -0.00874 -0.01331 0.00136 -0.01195 2.03578 R9 2.57871 -0.05463 -0.09129 0.00889 -0.08240 2.49631 R10 2.00969 0.00799 0.01829 -0.00148 0.01681 2.02650 R11 2.04168 -0.00583 -0.00973 0.00074 -0.00900 2.03268 R12 2.04432 -0.00712 -0.00990 0.00134 -0.00857 2.03575 R13 2.52615 -0.01927 -0.03934 0.00622 -0.03312 2.49302 R14 2.00656 0.00994 0.02141 -0.00184 0.01957 2.02613 R15 2.03756 -0.00386 -0.00566 0.00021 -0.00545 2.03211 A1 1.88878 0.00453 -0.01762 -0.00254 -0.02002 1.86876 A2 1.91295 -0.00608 -0.01016 0.00142 -0.00889 1.90406 A3 1.94406 -0.01185 -0.03247 0.00451 -0.02790 1.91615 A4 1.91863 -0.00860 -0.01619 0.00007 -0.01615 1.90248 A5 1.93238 -0.00921 -0.01997 0.00304 -0.01677 1.91560 A6 1.86718 0.03100 0.09404 -0.00648 0.08753 1.95471 A7 1.93553 -0.01161 -0.03331 0.00073 -0.03213 1.90340 A8 1.90064 -0.00411 0.00251 0.00236 0.00449 1.90512 A9 1.86608 0.03121 0.09503 -0.00664 0.08839 1.95446 A10 1.89190 0.00428 -0.02068 -0.00182 -0.02244 1.86945 A11 1.90203 -0.00505 0.01025 -0.00484 0.00561 1.90764 A12 1.96817 -0.01506 -0.05652 0.01027 -0.04644 1.92172 A13 2.03919 -0.00540 -0.01355 0.00217 -0.01246 2.02673 A14 2.06535 0.02468 0.10922 -0.00500 0.10317 2.16852 A15 2.17622 -0.01909 -0.09327 0.00536 -0.08893 2.08728 A16 2.09877 0.00586 0.02591 -0.00089 0.02501 2.12378 A17 2.11501 -0.00242 0.01447 0.00017 0.01463 2.12965 A18 2.06566 -0.00300 -0.03669 0.00079 -0.03590 2.02976 A19 2.04401 -0.00911 -0.01841 0.00751 -0.01912 2.02489 A20 2.04834 0.03151 0.12616 -0.00246 0.11561 2.16394 A21 2.17050 -0.02063 -0.08770 0.01484 -0.08087 2.08963 A22 2.08987 0.00864 0.03473 -0.00017 0.03460 2.12447 A23 2.09643 0.00144 0.03288 -0.00049 0.03242 2.12885 A24 2.06582 -0.00608 -0.03698 0.00098 -0.03596 2.02986 D1 1.05632 0.00484 0.04748 0.00036 0.04785 1.10417 D2 3.13668 0.00050 0.00452 0.00005 0.00453 3.14122 D3 -1.01512 -0.00140 -0.00404 0.00979 0.00570 -1.00942 D4 3.13024 0.00146 0.01080 -0.00184 0.00903 3.13927 D5 -1.07258 -0.00288 -0.03217 -0.00215 -0.03429 -1.10687 D6 1.05880 -0.00478 -0.04072 0.00759 -0.03312 1.02568 D7 -1.05373 0.00405 0.03496 -0.00201 0.03297 -1.02076 D8 1.02663 -0.00029 -0.00800 -0.00232 -0.01034 1.01628 D9 -3.12518 -0.00219 -0.01656 0.00742 -0.00917 -3.13435 D10 -2.12396 -0.00563 -0.04071 -0.14973 -0.19091 -2.31487 D11 0.94628 -0.00369 0.03156 -0.11235 -0.08059 0.86569 D12 2.05662 0.00280 0.01391 -0.15159 -0.13791 1.91871 D13 -1.15632 0.00474 0.08618 -0.11421 -0.02759 -1.18391 D14 -0.03378 -0.00048 -0.01336 -0.14945 -0.16311 -0.19689 D15 3.03646 0.00146 0.05891 -0.11207 -0.05279 2.98367 D16 0.08741 0.00176 0.03886 0.40959 0.44860 0.53602 D17 -2.84846 -0.00446 -0.16970 0.30857 0.13801 -2.71045 D18 -2.00568 0.00051 0.01470 0.41518 0.43056 -1.57512 D19 1.34163 -0.00570 -0.19387 0.31416 0.11997 1.46160 D20 2.17583 0.00830 0.06837 0.41419 0.48323 2.65906 D21 -0.76004 0.00208 -0.14020 0.31317 0.17264 -0.58741 D22 -3.05075 -0.00450 -0.09425 -0.02754 -0.12128 3.11115 D23 -0.00358 0.00077 0.00105 -0.02665 -0.02509 -0.02866 D24 0.01340 -0.00158 -0.01592 0.01284 -0.00359 0.00980 D25 3.06057 0.00369 0.07939 0.01372 0.09260 -3.13002 D26 2.88399 0.01373 0.26647 0.07345 0.33884 -3.06036 D27 0.01183 -0.00234 -0.00539 0.07194 0.06548 0.07731 D28 -0.03553 0.00487 0.04159 -0.03445 0.00822 -0.02731 D29 -2.90769 -0.01120 -0.23026 -0.03595 -0.26514 3.11036 Item Value Threshold Converged? Maximum Force 0.054628 0.000450 NO RMS Force 0.012998 0.000300 NO Maximum Displacement 0.527111 0.001800 NO RMS Displacement 0.142992 0.001200 NO Predicted change in Energy=-1.063609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154646 0.531709 0.007756 2 1 0 0.074502 -0.528010 -0.038167 3 1 0 -1.232338 0.621011 0.096711 4 6 0 0.502817 1.134686 1.260130 5 1 0 1.581642 1.043607 1.173036 6 1 0 0.274716 2.194006 1.306804 7 6 0 0.313908 1.214934 -1.265871 8 1 0 0.873957 2.126118 -1.136887 9 6 0 0.040254 0.784358 -2.484364 10 1 0 0.369391 1.314770 -3.356331 11 1 0 -0.524813 -0.114248 -2.658214 12 6 0 0.042718 0.446059 2.529964 13 1 0 -0.214057 -0.595939 2.436021 14 6 0 0.054595 1.012019 3.721591 15 1 0 -0.209854 0.467916 4.606798 16 1 0 0.332725 2.041472 3.860301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085184 0.000000 3 H 1.085039 1.745358 0.000000 4 C 1.537621 2.152577 2.151318 0.000000 5 H 2.152815 2.491679 3.042293 1.086161 0.000000 6 H 2.152930 3.042763 2.491957 1.084604 1.746244 7 C 1.519363 2.145326 2.144819 2.534326 2.754046 8 H 2.215936 2.981729 2.867680 2.620377 2.647337 9 C 2.512465 2.776214 2.882382 3.789186 3.977394 10 H 3.493548 3.806969 3.869152 4.621899 4.696621 11 H 2.767974 2.719379 2.937824 4.239019 4.522859 12 C 2.531368 2.746838 2.752653 1.516040 2.136961 13 H 2.677983 2.491884 2.826700 2.211717 2.740032 14 C 3.750606 4.062987 3.866372 2.504943 2.971195 15 H 4.599816 4.759037 4.627072 3.486068 3.915559 16 H 4.166416 4.676214 4.316451 2.759000 3.126807 6 7 8 9 10 6 H 0.000000 7 C 2.752957 0.000000 8 H 2.517007 1.077288 0.000000 9 C 4.051547 1.320988 2.076313 0.000000 10 H 4.746245 2.093578 2.416362 1.072378 0.000000 11 H 4.657107 2.099713 3.047988 1.075647 1.824571 12 C 2.145988 3.882406 4.118174 5.025728 5.959014 13 H 3.049234 4.154757 4.621585 5.116648 6.127199 14 C 2.697544 4.998319 5.051473 6.210146 7.091385 15 H 3.755551 5.943114 6.075706 7.102625 8.028955 16 H 2.558707 5.192414 5.027126 6.474617 7.253222 11 12 13 14 15 11 H 0.000000 12 C 5.249117 0.000000 13 H 5.126385 1.077275 0.000000 14 C 6.504314 1.319252 2.076149 0.000000 15 H 7.295102 2.092250 2.417454 1.072182 0.000000 16 H 6.919071 2.097437 3.046882 1.075347 1.824207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618222 0.426324 -0.091179 2 1 0 -0.657156 1.238458 0.627532 3 1 0 -0.529103 0.875484 -1.074857 4 6 0 0.629586 -0.429110 0.183573 5 1 0 0.542339 -0.877286 1.169104 6 1 0 0.669273 -1.241413 -0.534030 7 6 0 -1.896764 -0.390857 -0.013662 8 1 0 -1.774331 -1.460343 0.028280 9 6 0 -3.112128 0.126147 -0.038230 10 1 0 -3.987889 -0.492041 -0.008550 11 1 0 -3.279508 1.187401 -0.090585 12 6 0 1.904366 0.388666 0.116083 13 1 0 1.817639 1.423531 0.402534 14 6 0 3.092137 -0.118066 -0.153816 15 1 0 3.981185 0.480309 -0.120423 16 1 0 3.223700 -1.152725 -0.415624 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1964596 1.2865058 1.2363895 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4261058986 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= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.024838 0.000570 0.000986 Ang= 2.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013992 0.000148 0.000707 Ang= 1.61 deg. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686575977 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.001238839 0.000037583 -0.002219048 2 1 0.000104547 -0.000341323 -0.000757017 3 1 -0.000563245 0.001001918 -0.000081468 4 6 -0.003232321 -0.000299772 0.001283696 5 1 0.000454398 -0.001498892 -0.000239451 6 1 0.000034776 0.000448322 0.001354362 7 6 -0.005133023 -0.002200906 -0.006508481 8 1 -0.000010795 -0.000875337 -0.000416083 9 6 0.002458443 0.001878053 0.005828421 10 1 0.000447761 0.000169957 -0.000586899 11 1 0.000354892 0.000341625 0.000351761 12 6 0.009378046 0.002444717 0.005371874 13 1 -0.001357585 0.000994203 -0.000139955 14 6 -0.002847948 -0.001575096 -0.003644839 15 1 -0.001127765 -0.000110420 0.000696677 16 1 -0.000199021 -0.000414632 -0.000293553 ------------------------------------------------------------------- Cartesian Forces: Max 0.009378046 RMS 0.002482316 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 0.006613771 RMS 0.001440983 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 9 11 DE= -1.06D-03 DEPred=-1.06D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 1.2250D+00 2.8900D+00 Trust test= 9.97D-01 RLast= 9.63D-01 DXMaxT set to 1.22D+00 ITU= 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08675 0.00030 0.00237 0.00249 0.01215 Eigenvalues --- 0.02577 0.02680 0.02786 0.03619 0.03993 Eigenvalues --- 0.04079 0.04886 0.05320 0.07535 0.09095 Eigenvalues --- 0.10386 0.12730 0.13383 0.15400 0.15864 Eigenvalues --- 0.15967 0.16004 0.16133 0.16246 0.21642 Eigenvalues --- 0.21939 0.23009 0.26828 0.28506 0.30674 Eigenvalues --- 0.36295 0.36790 0.37221 0.37229 0.37229 Eigenvalues --- 0.37230 0.37230 0.37232 0.37242 0.37316 Eigenvalues --- 0.44839 0.54532 RFO step: Lambda=-8.77819722D-02 EMin=-8.67494616D-02 I= 1 Eig= -8.67D-02 Dot1= 5.71D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.71D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.51D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07939251 RMS(Int)= 0.00656701 Iteration 2 RMS(Cart)= 0.00860936 RMS(Int)= 0.00223178 Iteration 3 RMS(Cart)= 0.00005910 RMS(Int)= 0.00223130 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00223130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05070 0.00039 0.00000 0.01391 0.01391 2.06461 R2 2.05043 0.00064 0.00000 0.02170 0.02170 2.07212 R3 2.90568 0.00404 0.00000 0.12173 0.12173 3.02741 R4 2.87118 0.00023 0.00000 -0.02250 -0.02250 2.84868 R5 2.05255 0.00060 0.00000 0.01968 0.01968 2.07223 R6 2.04961 0.00049 0.00000 0.01818 0.01818 2.06779 R7 2.86490 -0.00011 0.00000 -0.03954 -0.03954 2.82536 R8 2.03578 -0.00080 0.00000 -0.01518 -0.01518 2.02060 R9 2.49631 -0.00661 0.00000 -0.13979 -0.13979 2.35652 R10 2.02650 0.00070 0.00000 0.01884 0.01884 2.04534 R11 2.03268 -0.00053 0.00000 -0.01032 -0.01032 2.02236 R12 2.03575 -0.00063 0.00000 -0.01133 -0.01133 2.02443 R13 2.49302 -0.00387 0.00000 -0.09883 -0.09883 2.39420 R14 2.02613 0.00091 0.00000 0.02392 0.02392 2.05005 R15 2.03211 -0.00049 0.00000 -0.01096 -0.01096 2.02115 A1 1.86876 0.00059 0.00000 0.01345 0.01238 1.88113 A2 1.90406 -0.00035 0.00000 0.00875 0.00946 1.91352 A3 1.91615 -0.00114 0.00000 -0.04870 -0.04960 1.86655 A4 1.90248 -0.00061 0.00000 -0.00756 -0.00691 1.89557 A5 1.91560 -0.00100 0.00000 -0.03780 -0.03832 1.87728 A6 1.95471 0.00244 0.00000 0.06988 0.07013 2.02484 A7 1.90340 -0.00083 0.00000 -0.02103 -0.02050 1.88290 A8 1.90512 -0.00017 0.00000 0.02561 0.02722 1.93235 A9 1.95446 0.00271 0.00000 0.08054 0.08096 2.03542 A10 1.86945 0.00073 0.00000 0.02463 0.02315 1.89261 A11 1.90764 -0.00098 0.00000 -0.02634 -0.02689 1.88075 A12 1.92172 -0.00154 0.00000 -0.08531 -0.08647 1.83526 A13 2.02673 -0.00047 0.00000 -0.02458 -0.02591 2.00082 A14 2.16852 0.00162 0.00000 0.07614 0.07483 2.24336 A15 2.08728 -0.00112 0.00000 -0.04832 -0.04960 2.03768 A16 2.12378 0.00022 0.00000 0.01165 0.01164 2.13542 A17 2.12965 -0.00039 0.00000 0.00060 0.00060 2.13025 A18 2.02976 0.00016 0.00000 -0.01225 -0.01225 2.01752 A19 2.02489 -0.00132 0.00000 -0.05768 -0.06783 1.95707 A20 2.16394 0.00294 0.00000 0.13616 0.12613 2.29008 A21 2.08963 -0.00139 0.00000 -0.05386 -0.06395 2.02568 A22 2.12447 0.00030 0.00000 0.01190 0.01190 2.13637 A23 2.12885 -0.00037 0.00000 -0.00333 -0.00334 2.12551 A24 2.02986 0.00008 0.00000 -0.00858 -0.00858 2.02128 D1 1.10417 -0.00019 0.00000 -0.01460 -0.01416 1.09002 D2 3.14122 0.00013 0.00000 0.01745 0.01721 -3.12476 D3 -1.00942 -0.00014 0.00000 -0.01928 -0.01847 -1.02789 D4 3.13927 -0.00002 0.00000 0.00214 0.00208 3.14135 D5 -1.10687 0.00030 0.00000 0.03420 0.03344 -1.07343 D6 1.02568 0.00003 0.00000 -0.00253 -0.00223 1.02345 D7 -1.02076 -0.00010 0.00000 -0.00505 -0.00510 -1.02586 D8 1.01628 0.00022 0.00000 0.02701 0.02626 1.04255 D9 -3.13435 -0.00005 0.00000 -0.00972 -0.00941 3.13942 D10 -2.31487 -0.00029 0.00000 -0.01102 -0.00969 -2.32457 D11 0.86569 -0.00113 0.00000 -0.10711 -0.10634 0.75935 D12 1.91871 0.00026 0.00000 0.02380 0.02321 1.94193 D13 -1.18391 -0.00058 0.00000 -0.07229 -0.07343 -1.25735 D14 -0.19689 0.00010 0.00000 0.01300 0.01310 -0.18379 D15 2.98367 -0.00074 0.00000 -0.08309 -0.08355 2.90012 D16 0.53602 -0.00055 0.00000 -0.08317 -0.08224 0.45378 D17 -2.71045 0.00184 0.00000 0.18521 0.18602 -2.52443 D18 -1.57512 -0.00060 0.00000 -0.09115 -0.09014 -1.66526 D19 1.46160 0.00180 0.00000 0.17724 0.17812 1.63972 D20 2.65906 -0.00001 0.00000 -0.05557 -0.05732 2.60174 D21 -0.58741 0.00239 0.00000 0.21281 0.21094 -0.37646 D22 3.11115 0.00069 0.00000 0.05734 0.05690 -3.11513 D23 -0.02866 0.00034 0.00000 0.05510 0.05465 0.02599 D24 0.00980 -0.00019 0.00000 -0.04250 -0.04205 -0.03225 D25 -3.13002 -0.00055 0.00000 -0.04474 -0.04430 3.10887 D26 -3.06036 -0.00208 0.00000 -0.18050 -0.17997 3.04286 D27 0.07731 -0.00115 0.00000 -0.18442 -0.18389 -0.10658 D28 -0.02731 0.00042 0.00000 0.09763 0.09710 0.06979 D29 3.11036 0.00135 0.00000 0.09371 0.09318 -3.07964 Item Value Threshold Converged? Maximum Force 0.006614 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.246402 0.001800 NO RMS Displacement 0.080073 0.001200 NO Predicted change in Energy=-2.128528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154462 0.542680 -0.023908 2 1 0 0.066753 -0.523405 -0.114382 3 1 0 -1.240036 0.651254 0.086080 4 6 0 0.553529 1.130010 1.287699 5 1 0 1.637210 1.015373 1.165343 6 1 0 0.329167 2.194558 1.404871 7 6 0 0.236819 1.185018 -1.330325 8 1 0 0.811714 2.081183 -1.231879 9 6 0 0.025731 0.778127 -2.490036 10 1 0 0.375218 1.312584 -3.363930 11 1 0 -0.513991 -0.125057 -2.685640 12 6 0 0.173109 0.504642 2.591371 13 1 0 -0.162058 -0.505799 2.471717 14 6 0 0.035565 1.003488 3.747836 15 1 0 -0.336192 0.427836 4.588845 16 1 0 0.287441 2.021977 3.955615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092547 0.000000 3 H 1.096520 1.768532 0.000000 4 C 1.602037 2.221838 2.211328 0.000000 5 H 2.201783 2.543987 3.094502 1.096575 0.000000 6 H 2.236963 3.124790 2.565812 1.094226 1.777310 7 C 1.507455 2.103841 2.114760 2.637685 2.866747 8 H 2.181669 2.930468 2.826905 2.705487 2.750286 9 C 2.483886 2.709132 2.873088 3.830623 4.001868 10 H 3.468293 3.745072 3.866390 4.658624 4.711186 11 H 2.767661 2.665954 2.968541 4.301420 4.556130 12 C 2.635989 2.896427 2.880097 1.495114 2.106655 13 H 2.706938 2.596261 2.862180 2.142390 2.694057 14 C 3.804538 4.153203 3.893543 2.517254 3.038861 15 H 4.617760 4.815347 4.598015 3.490303 3.994981 16 H 4.268512 4.805470 4.380110 2.825629 3.258948 6 7 8 9 10 6 H 0.000000 7 C 2.917018 0.000000 8 H 2.682937 1.069256 0.000000 9 C 4.155556 1.247016 1.974509 0.000000 10 H 4.849892 2.042297 2.308011 1.082348 0.000000 11 H 4.777426 2.029012 2.956080 1.070187 1.821423 12 C 2.070738 3.980788 4.184560 5.090895 6.013254 13 H 2.944722 4.180130 4.621399 5.128618 6.135956 14 C 2.644680 5.085388 5.153774 6.241949 7.126578 15 H 3.701581 5.994851 6.158901 7.096777 8.033399 16 H 2.556916 5.352030 5.214255 6.569784 7.354364 11 12 13 14 15 11 H 0.000000 12 C 5.358682 0.000000 13 H 5.183353 1.071281 0.000000 14 C 6.554787 1.266955 1.986323 0.000000 15 H 7.297632 2.062810 2.320393 1.084839 0.000000 16 H 7.025547 2.043658 2.965409 1.069548 1.825153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655850 0.417790 -0.092559 2 1 0 -0.742612 1.229355 0.633728 3 1 0 -0.555756 0.867985 -1.087377 4 6 0 0.661086 -0.441157 0.214703 5 1 0 0.548618 -0.885195 1.211026 6 1 0 0.774519 -1.249733 -0.513767 7 6 0 -1.959753 -0.338170 -0.064542 8 1 0 -1.857619 -1.401466 -0.016799 9 6 0 -3.120645 0.116155 -0.033463 10 1 0 -3.992242 -0.524170 0.008728 11 1 0 -3.319606 1.167605 -0.046418 12 6 0 1.962314 0.294668 0.187608 13 1 0 1.841304 1.336706 0.404761 14 6 0 3.116691 -0.064603 -0.191225 15 1 0 3.955272 0.622429 -0.231770 16 1 0 3.325064 -1.071610 -0.485246 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0082387 1.2501628 1.2102949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4923417229 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= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.013039 -0.000003 -0.000930 Ang= -1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721914. 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) = -231.666944371 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0003 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 -0.011862227 -0.008278262 0.020504875 2 1 -0.002515786 0.003458981 0.007254597 3 1 0.006811539 -0.002618086 0.003752062 4 6 0.012962638 0.018796196 -0.015730414 5 1 -0.005970777 0.003371364 -0.003276533 6 1 0.004850945 -0.002904277 -0.012126877 7 6 0.038356326 0.051610958 0.102320498 8 1 0.001701234 0.008746296 0.004776256 9 6 -0.022099760 -0.039279438 -0.103692100 10 1 -0.002730540 -0.003176468 0.005009595 11 1 -0.002526270 -0.004584944 -0.003684295 12 6 -0.023248118 -0.058938521 -0.069981335 13 1 0.004149068 -0.010551352 0.000045881 14 6 -0.002209265 0.034795158 0.068169088 15 1 0.004649961 0.003716996 -0.006789199 16 1 -0.000318968 0.005835398 0.003447903 ------------------------------------------------------------------- Cartesian Forces: Max 0.103692100 RMS 0.030406061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115179828 RMS 0.018734572 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 12 11 ITU= 0 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00237 0.00249 0.01208 0.02483 Eigenvalues --- 0.02680 0.02749 0.03325 0.03614 0.03675 Eigenvalues --- 0.03904 0.04936 0.05189 0.09792 0.10102 Eigenvalues --- 0.13019 0.13267 0.14610 0.15443 0.15947 Eigenvalues --- 0.15999 0.16004 0.16220 0.18930 0.21657 Eigenvalues --- 0.22093 0.24746 0.28454 0.28507 0.31451 Eigenvalues --- 0.36598 0.37199 0.37222 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37273 0.37691 Eigenvalues --- 0.54521 0.80134 RFO step: Lambda=-1.65920618D-03 EMin= 3.22885665D-04 Quartic linear search produced a step of -0.88300. Iteration 1 RMS(Cart)= 0.09593007 RMS(Int)= 0.03398036 Iteration 2 RMS(Cart)= 0.04014919 RMS(Int)= 0.00162113 Iteration 3 RMS(Cart)= 0.00176000 RMS(Int)= 0.00032223 Iteration 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.00032222 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00449 -0.01229 0.00001 -0.01227 2.05234 R2 2.07212 -0.00663 -0.01916 0.00084 -0.01832 2.05381 R3 3.02741 -0.03410 -0.10749 0.01079 -0.09669 2.93072 R4 2.84868 0.00487 0.01987 0.00224 0.02211 2.87079 R5 2.07223 -0.00589 -0.01738 0.00266 -0.01472 2.05750 R6 2.06779 -0.00512 -0.01605 -0.00029 -0.01635 2.05144 R7 2.82536 0.01038 0.03492 -0.00410 0.03081 2.85617 R8 2.02060 0.00868 0.01340 -0.00082 0.01259 2.03319 R9 2.35652 0.11518 0.12343 0.00032 0.12375 2.48027 R10 2.04534 -0.00649 -0.01664 0.00108 -0.01556 2.02978 R11 2.02236 0.00582 0.00911 -0.00065 0.00846 2.03082 R12 2.02443 0.00865 0.01000 0.00020 0.01020 2.03462 R13 2.39420 0.07641 0.08726 0.00099 0.08826 2.48245 R14 2.05005 -0.00883 -0.02112 0.00144 -0.01968 2.03036 R15 2.02115 0.00615 0.00968 -0.00097 0.00870 2.02985 A1 1.88113 -0.00292 -0.01093 0.00498 -0.00584 1.87530 A2 1.91352 0.00029 -0.00835 -0.00140 -0.00985 1.90367 A3 1.86655 0.01113 0.04380 -0.00075 0.04320 1.90975 A4 1.89557 0.00299 0.00610 -0.00498 0.00096 1.89653 A5 1.87728 0.00879 0.03384 -0.00228 0.03150 1.90879 A6 2.02484 -0.01934 -0.06192 0.00471 -0.05730 1.96753 A7 1.88290 0.00531 0.01810 -0.00613 0.01150 1.89439 A8 1.93235 -0.00199 -0.02404 0.00081 -0.02338 1.90897 A9 2.03542 -0.02406 -0.07149 0.00507 -0.06661 1.96881 A10 1.89261 -0.00427 -0.02044 0.00533 -0.01485 1.87776 A11 1.88075 0.00906 0.02374 -0.00992 0.01362 1.89437 A12 1.83526 0.01695 0.07635 0.00509 0.08191 1.91717 A13 2.00082 0.00334 0.02288 -0.00188 0.02063 2.02145 A14 2.24336 -0.01468 -0.06608 0.00070 -0.06574 2.17761 A15 2.03768 0.01141 0.04380 0.00207 0.04549 2.08318 A16 2.13542 -0.00129 -0.01028 0.00054 -0.00976 2.12566 A17 2.13025 0.00335 -0.00053 -0.00228 -0.00283 2.12742 A18 2.01752 -0.00205 0.01081 0.00174 0.01254 2.03006 A19 1.95707 0.01164 0.05989 -0.00394 0.05482 2.01189 A20 2.29008 -0.02304 -0.11138 0.00235 -0.11019 2.17989 A21 2.02568 0.01179 0.05646 0.00571 0.06096 2.08665 A22 2.13637 -0.00260 -0.01051 0.00139 -0.00940 2.12697 A23 2.12551 0.00396 0.00295 -0.00266 0.00001 2.12552 A24 2.02128 -0.00137 0.00758 0.00154 0.00884 2.03012 D1 1.09002 0.00184 0.01250 -0.00812 0.00435 1.09436 D2 -3.12476 -0.00126 -0.01520 -0.00491 -0.02000 3.13842 D3 -1.02789 0.00225 0.01631 0.00622 0.02228 -1.00560 D4 3.14135 0.00021 -0.00184 -0.00580 -0.00762 3.13373 D5 -1.07343 -0.00289 -0.02953 -0.00259 -0.03197 -1.10539 D6 1.02345 0.00062 0.00197 0.00854 0.01032 1.03376 D7 -1.02586 0.00069 0.00450 -0.00939 -0.00480 -1.03066 D8 1.04255 -0.00241 -0.02319 -0.00618 -0.02915 1.01340 D9 3.13942 0.00110 0.00831 0.00495 0.01314 -3.13063 D10 -2.32457 0.00203 0.00856 -0.10503 -0.09654 -2.42110 D11 0.75935 0.00403 0.09390 -0.08547 0.00823 0.76758 D12 1.94193 -0.00441 -0.02050 -0.10931 -0.12963 1.81229 D13 -1.25735 -0.00241 0.06484 -0.08975 -0.02486 -1.28221 D14 -0.18379 -0.00201 -0.01157 -0.10426 -0.11574 -0.29953 D15 2.90012 -0.00002 0.07377 -0.08470 -0.01097 2.88916 D16 0.45378 0.00421 0.07262 0.30388 0.37619 0.82997 D17 -2.52443 -0.00062 -0.16425 0.27117 0.10717 -2.41726 D18 -1.66526 0.00656 0.07959 0.31621 0.39525 -1.27001 D19 1.63972 0.00173 -0.15728 0.28351 0.12622 1.76594 D20 2.60174 -0.00086 0.05061 0.31215 0.36279 2.96453 D21 -0.37646 -0.00570 -0.18626 0.27945 0.09377 -0.28270 D22 -3.11513 -0.00138 -0.05024 -0.00634 -0.05667 3.11138 D23 0.02599 -0.00099 -0.04826 -0.01889 -0.06724 -0.04125 D24 -0.03225 0.00041 0.03713 0.01346 0.05068 0.01843 D25 3.10887 0.00080 0.03911 0.00091 0.04011 -3.13420 D26 3.04286 0.00395 0.15891 0.00510 0.16437 -3.07596 D27 -0.10658 0.00337 0.16237 0.04730 0.21002 0.10345 D28 0.06979 -0.00086 -0.08574 -0.02791 -0.11400 -0.04420 D29 -3.07964 -0.00144 -0.08228 0.01430 -0.06834 3.13520 Item Value Threshold Converged? Maximum Force 0.115180 0.000450 NO RMS Force 0.018735 0.000300 NO Maximum Displacement 0.496302 0.001800 NO RMS Displacement 0.128387 0.001200 NO Predicted change in Energy=-2.124101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169727 0.564976 0.018248 2 1 0 -0.029840 -0.509154 -0.060383 3 1 0 -1.232100 0.745763 0.159230 4 6 0 0.591971 1.085291 1.264957 5 1 0 1.655016 0.895958 1.125166 6 1 0 0.458045 2.159483 1.346492 7 6 0 0.287884 1.229527 -1.268918 8 1 0 0.841563 2.144689 -1.152672 9 6 0 0.011318 0.793649 -2.475642 10 1 0 0.337246 1.317346 -3.354981 11 1 0 -0.544669 -0.111418 -2.638836 12 6 0 0.148542 0.414331 2.544634 13 1 0 0.082046 -0.659425 2.501506 14 6 0 -0.038876 1.029689 3.690019 15 1 0 -0.297710 0.495190 4.585396 16 1 0 0.024809 2.098574 3.775062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086051 0.000000 3 H 1.086828 1.751707 0.000000 4 C 1.550869 2.164585 2.159895 0.000000 5 H 2.159746 2.493714 3.048119 1.088784 0.000000 6 H 2.168129 3.055971 2.502955 1.085576 1.754486 7 C 1.519155 2.141148 2.141024 2.556129 2.777041 8 H 2.211165 2.999220 2.824563 2.651329 2.722054 9 C 2.510888 2.744534 2.913920 3.796616 3.959550 10 H 3.493101 3.784868 3.890917 4.632770 4.688902 11 H 2.767342 2.659259 3.006076 4.238356 4.474498 12 C 2.550807 2.769613 2.775999 1.511419 2.125162 13 H 2.780129 2.568730 3.031137 2.198433 2.605333 14 C 3.703375 4.053842 3.737762 2.506389 3.076625 15 H 4.569474 4.760643 4.530653 3.487846 3.993362 16 H 4.062440 4.638306 4.060069 2.765691 3.335537 6 7 8 9 10 6 H 0.000000 7 C 2.781033 0.000000 8 H 2.528463 1.075916 0.000000 9 C 4.083354 1.312502 2.065155 0.000000 10 H 4.777827 2.088494 2.406034 1.074116 0.000000 11 H 4.695238 2.089964 3.036501 1.074662 1.825378 12 C 2.139367 3.902196 4.140589 5.036455 5.971306 13 H 3.069475 4.222156 4.668290 5.185405 6.186371 14 C 2.648676 4.973707 5.046786 6.170382 7.060895 15 H 3.719077 5.929179 6.078175 7.074096 8.008039 16 H 2.467662 5.125055 4.995175 6.385477 7.179516 11 12 13 14 15 11 H 0.000000 12 C 5.255978 0.000000 13 H 5.207321 1.076677 0.000000 14 C 6.450764 1.313658 2.068886 0.000000 15 H 7.253860 2.090548 2.412457 1.074423 0.000000 16 H 6.807823 2.089483 3.038385 1.074153 1.825240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607310 0.403366 -0.136308 2 1 0 -0.673479 1.294605 0.480800 3 1 0 -0.468822 0.728267 -1.164149 4 6 0 0.633592 -0.420774 0.295143 5 1 0 0.496395 -0.738401 1.327491 6 1 0 0.702667 -1.314831 -0.316711 7 6 0 -1.901893 -0.383991 -0.026970 8 1 0 -1.796016 -1.452264 0.044981 9 6 0 -3.103606 0.142325 -0.066189 10 1 0 -3.988812 -0.463610 -0.011616 11 1 0 -3.256545 1.203158 -0.144554 12 6 0 1.920766 0.365853 0.201389 13 1 0 1.890016 1.351006 0.634702 14 6 0 3.058899 -0.106657 -0.253679 15 1 0 3.960291 0.477960 -0.243761 16 1 0 3.131616 -1.086617 -0.687494 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1183282 1.2876016 1.2481292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3935052525 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= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.015236 0.000032 0.001546 Ang= 1.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 0.031627 0.000136 0.002395 Ang= 3.64 deg. Keep R1 ints in memory in canonical form, NReq=4722067. 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) = -231.688263179 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000189402 -0.000787500 0.002182611 2 1 -0.000968206 0.000268702 0.000172768 3 1 0.000745601 0.000150783 0.000306501 4 6 -0.001364575 0.000273276 -0.003053703 5 1 -0.000925323 0.000207760 -0.000508283 6 1 0.000485333 -0.000321016 0.000154663 7 6 -0.001398010 0.003873624 0.005431839 8 1 0.000659346 0.000393204 0.000055237 9 6 0.001196436 -0.002761319 -0.004308294 10 1 -0.000388286 -0.000239118 0.000494053 11 1 -0.000296433 -0.000220377 -0.000375395 12 6 0.008483153 -0.003139526 -0.002002703 13 1 -0.001637888 -0.000330401 -0.000319001 14 6 -0.006473063 0.001935482 0.001849643 15 1 0.000290023 0.000385588 -0.000707198 16 1 0.001402491 0.000310838 0.000627262 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483153 RMS 0.002218767 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 0.004813778 RMS 0.001159013 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 DE= -1.69D-03 DEPred=-2.12D-03 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 2.0602D+00 2.3444D+00 Trust test= 7.94D-01 RLast= 7.81D-01 DXMaxT set to 2.06D+00 ITU= 1 0 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00237 0.00244 0.01029 0.01291 Eigenvalues --- 0.02676 0.02682 0.03085 0.03657 0.03943 Eigenvalues --- 0.04071 0.04982 0.05321 0.09203 0.09478 Eigenvalues --- 0.12652 0.12929 0.14526 0.15410 0.15965 Eigenvalues --- 0.16003 0.16004 0.16217 0.18939 0.21650 Eigenvalues --- 0.22006 0.25141 0.28506 0.28891 0.33938 Eigenvalues --- 0.36677 0.37213 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37234 0.37236 0.37279 0.39053 Eigenvalues --- 0.54531 0.95533 RFO step: Lambda=-1.22155349D-03 EMin= 5.32864958D-04 Quartic linear search produced a step of 0.45163. Iteration 1 RMS(Cart)= 0.08248334 RMS(Int)= 0.00267707 Iteration 2 RMS(Cart)= 0.00481149 RMS(Int)= 0.00037272 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00037267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05234 -0.00040 0.00074 -0.00074 0.00000 2.05234 R2 2.05381 -0.00066 0.00153 -0.00030 0.00122 2.05503 R3 2.93072 -0.00328 0.01131 0.00571 0.01702 2.94774 R4 2.87079 -0.00071 -0.00018 0.00186 0.00168 2.87247 R5 2.05750 -0.00087 0.00224 -0.00012 0.00212 2.05962 R6 2.05144 -0.00037 0.00083 -0.00068 0.00015 2.05159 R7 2.85617 -0.00070 -0.00394 -0.00131 -0.00526 2.85091 R8 2.03319 0.00068 -0.00117 -0.00046 -0.00163 2.03156 R9 2.48027 0.00481 -0.00724 -0.00118 -0.00843 2.47184 R10 2.02978 -0.00064 0.00148 0.00039 0.00188 2.03166 R11 2.03082 0.00040 -0.00084 -0.00051 -0.00135 2.02947 R12 2.03462 0.00044 -0.00051 -0.00042 -0.00093 2.03370 R13 2.48245 0.00346 -0.00477 0.00195 -0.00282 2.47963 R14 2.03036 -0.00085 0.00191 0.00046 0.00237 2.03273 R15 2.02985 0.00044 -0.00102 -0.00037 -0.00139 2.02847 A1 1.87530 -0.00044 0.00295 0.00605 0.00900 1.88429 A2 1.90367 0.00041 -0.00018 -0.00208 -0.00225 1.90142 A3 1.90975 0.00084 -0.00289 0.00014 -0.00276 1.90699 A4 1.89653 0.00055 -0.00269 -0.00445 -0.00711 1.88942 A5 1.90879 0.00071 -0.00308 -0.00132 -0.00438 1.90441 A6 1.96753 -0.00202 0.00579 0.00188 0.00768 1.97521 A7 1.89439 0.00065 -0.00407 -0.00268 -0.00671 1.88768 A8 1.90897 0.00059 0.00174 -0.00252 -0.00078 1.90819 A9 1.96881 -0.00257 0.00648 -0.00049 0.00599 1.97480 A10 1.87776 -0.00044 0.00375 0.00781 0.01156 1.88932 A11 1.89437 0.00110 -0.00599 0.00068 -0.00529 1.88908 A12 1.91717 0.00075 -0.00206 -0.00233 -0.00442 1.91275 A13 2.02145 0.00030 -0.00238 -0.00114 -0.00370 2.01775 A14 2.17761 -0.00056 0.00411 0.00198 0.00591 2.18352 A15 2.08318 0.00029 -0.00186 0.00071 -0.00132 2.08185 A16 2.12566 -0.00015 0.00085 0.00059 0.00144 2.12710 A17 2.12742 0.00040 -0.00101 -0.00134 -0.00235 2.12507 A18 2.03006 -0.00025 0.00013 0.00079 0.00092 2.03097 A19 2.01189 0.00033 -0.00587 -0.00128 -0.00889 2.00299 A20 2.17989 -0.00021 0.00720 0.00587 0.01134 2.19123 A21 2.08665 0.00009 -0.00135 0.00540 0.00231 2.08896 A22 2.12697 -0.00024 0.00113 0.00116 0.00217 2.12915 A23 2.12552 0.00045 -0.00150 -0.00010 -0.00172 2.12379 A24 2.03012 -0.00017 0.00012 -0.00016 -0.00016 2.02995 D1 1.09436 0.00007 -0.00443 0.01028 0.00586 1.10022 D2 3.13842 0.00024 -0.00126 0.01672 0.01544 -3.12932 D3 -1.00560 -0.00013 0.00172 0.01157 0.01331 -0.99229 D4 3.13373 0.00009 -0.00250 0.01388 0.01138 -3.13807 D5 -1.10539 0.00026 0.00067 0.02031 0.02097 -1.08442 D6 1.03376 -0.00011 0.00365 0.01517 0.01884 1.05260 D7 -1.03066 0.00006 -0.00447 0.01033 0.00585 -1.02481 D8 1.01340 0.00023 -0.00130 0.01676 0.01544 1.02884 D9 -3.13063 -0.00014 0.00168 0.01162 0.01331 -3.11732 D10 -2.42110 0.00007 -0.04798 -0.08011 -0.12808 -2.54919 D11 0.76758 -0.00084 -0.04431 -0.11873 -0.16302 0.60456 D12 1.81229 -0.00030 -0.04806 -0.08673 -0.13481 1.67748 D13 -1.28221 -0.00121 -0.04439 -0.12535 -0.16975 -1.45196 D14 -0.29953 -0.00016 -0.04635 -0.08140 -0.12776 -0.42729 D15 2.88916 -0.00108 -0.04268 -0.12002 -0.16270 2.72646 D16 0.82997 -0.00044 0.13276 -0.04371 0.08917 0.91914 D17 -2.41726 0.00188 0.13241 0.06704 0.19933 -2.21793 D18 -1.27001 -0.00038 0.13780 -0.04050 0.09744 -1.17257 D19 1.76594 0.00194 0.13745 0.07026 0.20760 1.97354 D20 2.96453 -0.00091 0.13796 -0.04898 0.08909 3.05363 D21 -0.28270 0.00141 0.13761 0.06177 0.19925 -0.08345 D22 3.11138 0.00030 0.00010 0.01796 0.01807 3.12946 D23 -0.04125 0.00059 -0.00568 0.02347 0.01780 -0.02344 D24 0.01843 -0.00065 0.00390 -0.02188 -0.01800 0.00043 D25 -3.13420 -0.00035 -0.00189 -0.01637 -0.01827 3.13071 D26 -3.07596 -0.00113 -0.00705 -0.06783 -0.07505 3.13217 D27 0.10345 -0.00249 0.01180 -0.09753 -0.08590 0.01754 D28 -0.04420 0.00129 -0.00763 0.04695 0.03950 -0.00470 D29 3.13520 -0.00006 0.01122 0.01726 0.02865 -3.11933 Item Value Threshold Converged? Maximum Force 0.004814 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.225524 0.001800 NO RMS Displacement 0.083429 0.001200 NO Predicted change in Energy=-1.046159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202373 0.613084 0.034919 2 1 0 -0.131446 -0.466401 -0.060977 3 1 0 -1.242740 0.865105 0.226556 4 6 0 0.645013 1.069168 1.262574 5 1 0 1.687714 0.819119 1.067275 6 1 0 0.568465 2.146602 1.371773 7 6 0 0.235105 1.262091 -1.268130 8 1 0 0.742500 2.204810 -1.170282 9 6 0 0.027786 0.767957 -2.461372 10 1 0 0.351039 1.277800 -3.350993 11 1 0 -0.466020 -0.174889 -2.604756 12 6 0 0.232082 0.399617 2.549888 13 1 0 0.195151 -0.675093 2.507349 14 6 0 -0.075790 1.016796 3.666168 15 1 0 -0.371675 0.480954 4.550705 16 1 0 -0.069296 2.087750 3.738579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086054 0.000000 3 H 1.087475 1.757998 0.000000 4 C 1.559876 2.170863 2.163004 0.000000 5 H 2.163478 2.496970 3.049013 1.089904 0.000000 6 H 2.175556 3.061116 2.496841 1.085655 1.762852 7 C 1.520044 2.139921 2.139091 2.570935 2.785752 8 H 2.208821 3.021541 2.772570 2.686630 2.796469 9 C 2.511659 2.703866 2.974665 3.786749 3.899914 10 H 3.494641 3.754895 3.938186 4.627629 4.638770 11 H 2.767363 2.582195 3.114677 4.211688 4.371549 12 C 2.561130 2.774663 2.790995 1.508638 2.119667 13 H 2.816085 2.597406 3.105118 2.189586 2.556213 14 C 3.655814 4.011805 3.635342 2.509893 3.146946 15 H 4.520890 4.714107 4.427707 3.491627 4.060754 16 H 3.988664 4.578665 3.899504 2.770983 3.439821 6 7 8 9 10 6 H 0.000000 7 C 2.804028 0.000000 8 H 2.548670 1.075055 0.000000 9 C 4.109257 1.308043 2.059679 0.000000 10 H 4.806933 2.086147 2.401685 1.075108 0.000000 11 H 4.719350 2.084001 3.030050 1.073947 1.826132 12 C 2.133791 3.914222 4.166403 5.028930 5.967056 13 H 3.064451 4.243645 4.703021 5.176736 6.177238 14 C 2.637381 4.950164 5.047002 6.133465 7.034974 15 H 3.709968 5.902304 6.078056 7.029308 7.974592 16 H 2.451933 5.083454 4.976910 6.339611 7.148058 11 12 13 14 15 11 H 0.000000 12 C 5.233332 0.000000 13 H 5.178897 1.076186 0.000000 14 C 6.395068 1.312165 2.068516 0.000000 15 H 7.186074 2.091508 2.415169 1.075677 0.000000 16 H 6.746468 2.086530 3.036307 1.073419 1.825589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592120 0.373516 -0.199338 2 1 0 -0.671821 1.317780 0.331252 3 1 0 -0.406416 0.592814 -1.248159 4 6 0 0.630387 -0.418936 0.358075 5 1 0 0.440997 -0.640974 1.408181 6 1 0 0.723407 -1.359091 -0.176812 7 6 0 -1.903752 -0.384398 -0.073957 8 1 0 -1.818864 -1.454925 -0.023863 9 6 0 -3.089951 0.165697 -0.037853 10 1 0 -3.986373 -0.422563 0.041113 11 1 0 -3.220342 1.231043 -0.075257 12 6 0 1.926642 0.347110 0.263832 13 1 0 1.899997 1.332952 0.694625 14 6 0 3.032987 -0.090655 -0.289467 15 1 0 3.924768 0.509307 -0.332484 16 1 0 3.089493 -1.060346 -0.746343 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2823425 1.2935436 1.2610376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4428716680 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.011650 0.000385 0.001096 Ang= 1.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722094. 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) = -231.689308913 A.U. after 11 cycles NFock= 11 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 -0.000342640 -0.000304928 0.004402375 2 1 -0.001933408 0.000565897 0.000355154 3 1 0.000895410 -0.000856620 0.000433968 4 6 0.003108852 0.000691910 -0.005008024 5 1 -0.001368562 0.002243515 -0.000935130 6 1 0.001296516 -0.000439957 -0.000788519 7 6 0.003548355 0.005083187 0.013005700 8 1 -0.000300465 0.001933702 0.000316560 9 6 -0.000142678 -0.005052751 -0.009405437 10 1 -0.000930993 -0.000449979 0.001115883 11 1 -0.000450952 -0.000729309 -0.000880536 12 6 -0.002363471 -0.005527460 -0.006808653 13 1 0.000700120 -0.001069679 0.001071219 14 6 -0.003881474 0.002235422 0.003754617 15 1 0.001542034 0.000669771 -0.001349276 16 1 0.000623356 0.001007277 0.000720099 ------------------------------------------------------------------- Cartesian Forces: Max 0.013005700 RMS 0.003311449 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 0.010961171 RMS 0.002346147 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.05D-03 DEPred=-1.05D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 3.4648D+00 1.6442D+00 Trust test= 1.00D+00 RLast= 5.48D-01 DXMaxT set to 2.06D+00 ITU= 1 1 0 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00211 0.00238 0.01217 0.02358 Eigenvalues --- 0.02667 0.02688 0.02954 0.03625 0.03928 Eigenvalues --- 0.04092 0.04999 0.05340 0.09267 0.09526 Eigenvalues --- 0.12677 0.12965 0.14556 0.15467 0.15996 Eigenvalues --- 0.16004 0.16016 0.16219 0.19051 0.21652 Eigenvalues --- 0.22054 0.25544 0.28635 0.29006 0.34822 Eigenvalues --- 0.36645 0.37212 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37241 0.37280 0.39706 Eigenvalues --- 0.55101 0.96741 RFO step: Lambda=-2.00204438D-03 EMin= 2.68375678D-04 Quartic linear search produced a step of 0.30234. Iteration 1 RMS(Cart)= 0.10686643 RMS(Int)= 0.01648513 Iteration 2 RMS(Cart)= 0.02211478 RMS(Int)= 0.00026364 Iteration 3 RMS(Cart)= 0.00027487 RMS(Int)= 0.00013564 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05234 -0.00072 0.00000 -0.00069 -0.00069 2.05166 R2 2.05503 -0.00098 0.00037 -0.00102 -0.00065 2.05438 R3 2.94774 -0.00760 0.00515 -0.01100 -0.00586 2.94188 R4 2.87247 -0.00273 0.00051 -0.00842 -0.00791 2.86456 R5 2.05962 -0.00166 0.00064 -0.00249 -0.00185 2.05777 R6 2.05159 -0.00061 0.00005 -0.00019 -0.00014 2.05145 R7 2.85091 -0.00011 -0.00159 -0.00529 -0.00688 2.84403 R8 2.03156 0.00158 -0.00049 0.00141 0.00092 2.03248 R9 2.47184 0.01096 -0.00255 -0.00017 -0.00272 2.46912 R10 2.03166 -0.00142 0.00057 -0.00169 -0.00113 2.03054 R11 2.02947 0.00097 -0.00041 0.00063 0.00022 2.02969 R12 2.03370 0.00100 -0.00028 0.00035 0.00007 2.03377 R13 2.47963 0.00490 -0.00085 -0.00207 -0.00292 2.47671 R14 2.03273 -0.00187 0.00072 -0.00222 -0.00150 2.03123 R15 2.02847 0.00106 -0.00042 0.00084 0.00043 2.02889 A1 1.88429 -0.00143 0.00272 -0.01104 -0.00833 1.87597 A2 1.90142 0.00148 -0.00068 0.00459 0.00392 1.90534 A3 1.90699 0.00199 -0.00084 0.00455 0.00372 1.91071 A4 1.88942 0.00159 -0.00215 0.00446 0.00232 1.89173 A5 1.90441 0.00195 -0.00132 0.00581 0.00449 1.90890 A6 1.97521 -0.00546 0.00232 -0.00869 -0.00636 1.96886 A7 1.88768 0.00167 -0.00203 0.00535 0.00336 1.89104 A8 1.90819 0.00153 -0.00024 0.00196 0.00170 1.90989 A9 1.97480 -0.00702 0.00181 -0.01357 -0.01175 1.96305 A10 1.88932 -0.00177 0.00349 -0.01071 -0.00723 1.88209 A11 1.88908 0.00322 -0.00160 0.01548 0.01390 1.90298 A12 1.91275 0.00251 -0.00134 0.00155 0.00019 1.91294 A13 2.01775 0.00076 -0.00112 0.00208 0.00090 2.01866 A14 2.18352 -0.00201 0.00179 0.00019 0.00192 2.18544 A15 2.08185 0.00125 -0.00040 -0.00238 -0.00284 2.07901 A16 2.12710 -0.00043 0.00043 -0.00077 -0.00035 2.12675 A17 2.12507 0.00099 -0.00071 0.00256 0.00183 2.12690 A18 2.03097 -0.00055 0.00028 -0.00170 -0.00143 2.02954 A19 2.00299 0.00217 -0.00269 0.00159 -0.00168 2.00132 A20 2.19123 -0.00259 0.00343 0.00658 0.00943 2.20065 A21 2.08896 0.00042 0.00070 -0.00796 -0.00784 2.08112 A22 2.12915 -0.00062 0.00066 -0.00070 -0.00030 2.12884 A23 2.12379 0.00079 -0.00052 0.00217 0.00140 2.12519 A24 2.02995 -0.00013 -0.00005 -0.00060 -0.00091 2.02904 D1 1.10022 0.00038 0.00177 0.01711 0.01887 1.11909 D2 -3.12932 0.00007 0.00467 0.00841 0.01308 -3.11624 D3 -0.99229 -0.00042 0.00402 0.00251 0.00654 -0.98575 D4 -3.13807 0.00037 0.00344 0.00895 0.01239 -3.12568 D5 -1.08442 0.00006 0.00634 0.00026 0.00660 -1.07783 D6 1.05260 -0.00042 0.00570 -0.00564 0.00006 1.05266 D7 -1.02481 0.00043 0.00177 0.01381 0.01558 -1.00923 D8 1.02884 0.00012 0.00467 0.00512 0.00979 1.03862 D9 -3.11732 -0.00036 0.00402 -0.00078 0.00325 -3.11407 D10 -2.54919 -0.00051 -0.03872 -0.19095 -0.22968 -2.77886 D11 0.60456 -0.00039 -0.04929 -0.17901 -0.22830 0.37626 D12 1.67748 -0.00106 -0.04076 -0.18362 -0.22438 1.45310 D13 -1.45196 -0.00094 -0.05132 -0.17168 -0.22300 -1.67496 D14 -0.42729 -0.00087 -0.03863 -0.18766 -0.22629 -0.65358 D15 2.72646 -0.00075 -0.04919 -0.17572 -0.22491 2.50155 D16 0.91914 0.00090 0.02696 0.23260 0.25959 1.17873 D17 -2.21793 0.00054 0.06026 0.17954 0.23973 -1.97820 D18 -1.17257 0.00099 0.02946 0.22382 0.25334 -0.91923 D19 1.97354 0.00063 0.06276 0.17075 0.23348 2.20702 D20 3.05363 -0.00015 0.02694 0.22688 0.25386 -2.97569 D21 -0.08345 -0.00051 0.06024 0.17381 0.23400 0.15055 D22 3.12946 -0.00054 0.00546 -0.02171 -0.01624 3.11322 D23 -0.02344 0.00002 0.00538 -0.01152 -0.00613 -0.02957 D24 0.00043 -0.00042 -0.00544 -0.00939 -0.01484 -0.01441 D25 3.13071 0.00014 -0.00552 0.00080 -0.00473 3.12598 D26 3.13217 0.00110 -0.02269 0.05532 0.03255 -3.11846 D27 0.01754 -0.00048 -0.02597 0.01518 -0.01087 0.00668 D28 -0.00470 0.00072 0.01194 -0.00017 0.01185 0.00715 D29 -3.11933 -0.00086 0.00866 -0.04031 -0.03157 3.13229 Item Value Threshold Converged? Maximum Force 0.010961 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.356012 0.001800 NO RMS Displacement 0.126286 0.001200 NO Predicted change in Energy=-1.538716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252985 0.682739 0.065962 2 1 0 -0.305900 -0.396109 -0.043617 3 1 0 -1.249606 1.034450 0.320726 4 6 0 0.706078 1.030652 1.241849 5 1 0 1.707309 0.692658 0.979064 6 1 0 0.742176 2.107825 1.371764 7 6 0 0.178755 1.303605 -1.247794 8 1 0 0.596285 2.292517 -1.180630 9 6 0 0.066528 0.739137 -2.420822 10 1 0 0.367664 1.240195 -3.322396 11 1 0 -0.330831 -0.251879 -2.537460 12 6 0 0.291736 0.379812 2.534035 13 1 0 0.383545 -0.692415 2.546548 14 6 0 -0.138904 0.998019 3.606457 15 1 0 -0.398357 0.466755 4.504127 16 1 0 -0.237974 2.066509 3.641465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085689 0.000000 3 H 1.087133 1.752092 0.000000 4 C 1.556777 2.170753 2.161754 0.000000 5 H 2.162546 2.506851 3.048536 1.088926 0.000000 6 H 2.174014 3.061283 2.494797 1.085579 1.757382 7 C 1.515859 2.138682 2.138436 2.559472 2.769229 8 H 2.206046 3.055397 2.691489 2.733636 2.908299 9 C 2.507860 2.660562 3.055405 3.729499 3.775387 10 H 3.489546 3.725798 3.991269 4.581568 4.538392 11 H 2.767196 2.498134 3.266193 4.123498 4.172781 12 C 2.545559 2.757447 2.775432 1.504997 2.125948 13 H 2.906807 2.696681 3.256306 2.185229 2.475436 14 C 3.556336 3.910821 3.468576 2.511261 3.225670 15 H 4.445795 4.629801 4.306710 3.490016 4.112290 16 H 3.833963 4.432712 3.621582 2.778919 3.572111 6 7 8 9 10 6 H 0.000000 7 C 2.797552 0.000000 8 H 2.563223 1.075542 0.000000 9 C 4.088217 1.306604 2.057111 0.000000 10 H 4.788338 2.084150 2.397250 1.074513 0.000000 11 H 4.690584 2.083854 3.028941 1.074063 1.824913 12 C 2.130680 3.894661 4.189264 4.972971 5.919781 13 H 3.057789 4.292209 4.779847 5.179247 6.178975 14 C 2.646096 4.874222 5.013226 6.036333 6.951566 15 H 3.715592 5.841059 6.053031 6.945878 7.901864 16 H 2.472639 4.965938 4.898946 6.213370 7.038818 11 12 13 14 15 11 H 0.000000 12 C 5.148464 0.000000 13 H 5.152818 1.076223 0.000000 14 C 6.272703 1.310618 2.062505 0.000000 15 H 7.078484 2.089270 2.405652 1.074880 0.000000 16 H 6.600201 2.086130 3.032621 1.073644 1.824588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559190 0.313939 -0.299522 2 1 0 -0.645184 1.341679 0.039705 3 1 0 -0.310973 0.338910 -1.357644 4 6 0 0.607710 -0.379877 0.462397 5 1 0 0.351169 -0.419137 1.519943 6 1 0 0.714092 -1.400430 0.107944 7 6 0 -1.886664 -0.393247 -0.111026 8 1 0 -1.841546 -1.467316 -0.077406 9 6 0 -3.046987 0.198026 -0.004914 10 1 0 -3.959614 -0.358981 0.102012 11 1 0 -3.141546 1.267831 -0.018622 12 6 0 1.914251 0.349462 0.301057 13 1 0 1.950006 1.316453 0.772125 14 6 0 2.973462 -0.094653 -0.330255 15 1 0 3.882794 0.475625 -0.387400 16 1 0 2.985308 -1.056533 -0.807075 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0049577 1.3213498 1.3002517 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 212.2328338228 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= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999251 0.038621 0.000666 0.002389 Ang= 4.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722082. 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) = -231.690712473 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000291037 -0.001407971 0.001975561 2 1 -0.001058375 0.000426095 0.000120896 3 1 0.000938861 0.000242176 0.000530366 4 6 0.001373125 0.003076163 -0.004229567 5 1 -0.001465312 0.001385415 0.000142644 6 1 0.000092808 -0.000114154 -0.001202374 7 6 0.002236855 0.006200041 0.013379711 8 1 -0.000968404 0.001878671 0.000874154 9 6 -0.000239693 -0.006529652 -0.011195649 10 1 -0.000040089 -0.000590758 0.000679986 11 1 -0.000474529 -0.000535966 -0.000623096 12 6 0.002521624 -0.008863801 -0.004871847 13 1 -0.000816085 -0.001179408 0.000153739 14 6 -0.001657824 0.004636525 0.005390521 15 1 -0.000588463 0.000335334 -0.001498249 16 1 -0.000145538 0.001041290 0.000373204 ------------------------------------------------------------------- Cartesian Forces: Max 0.013379711 RMS 0.003561174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013372460 RMS 0.002317041 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.40D-03 DEPred=-1.54D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 3.4648D+00 2.4636D+00 Trust test= 9.12D-01 RLast= 8.21D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 0 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00233 0.00243 0.01250 0.02455 Eigenvalues --- 0.02682 0.02690 0.03417 0.03647 0.03928 Eigenvalues --- 0.04211 0.05011 0.05335 0.09157 0.09432 Eigenvalues --- 0.12715 0.12920 0.14592 0.15309 0.15929 Eigenvalues --- 0.15999 0.16010 0.16223 0.17258 0.20515 Eigenvalues --- 0.21836 0.22195 0.26716 0.28856 0.29804 Eigenvalues --- 0.36521 0.37029 0.37225 0.37229 0.37230 Eigenvalues --- 0.37231 0.37235 0.37252 0.37298 0.37331 Eigenvalues --- 0.54152 0.73654 RFO step: Lambda=-2.58582915D-03 EMin= 6.48866688D-04 Quartic linear search produced a step of 0.46170. Iteration 1 RMS(Cart)= 0.09507373 RMS(Int)= 0.03295245 Iteration 2 RMS(Cart)= 0.05289611 RMS(Int)= 0.00137841 Iteration 3 RMS(Cart)= 0.00192107 RMS(Int)= 0.00015929 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00015928 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05166 -0.00038 -0.00032 -0.00273 -0.00305 2.04861 R2 2.05438 -0.00066 -0.00030 -0.00321 -0.00351 2.05088 R3 2.94188 -0.00469 -0.00270 -0.02695 -0.02965 2.91223 R4 2.86456 -0.00238 -0.00365 -0.01556 -0.01921 2.84535 R5 2.05777 -0.00181 -0.00085 -0.00873 -0.00958 2.04819 R6 2.05145 -0.00025 -0.00007 -0.00235 -0.00242 2.04903 R7 2.84403 0.00154 -0.00318 0.01045 0.00728 2.85131 R8 2.03248 0.00141 0.00042 0.00453 0.00495 2.03743 R9 2.46912 0.01337 -0.00126 0.02243 0.02117 2.49030 R10 2.03054 -0.00086 -0.00052 -0.00446 -0.00498 2.02556 R11 2.02969 0.00074 0.00010 0.00210 0.00220 2.03189 R12 2.03377 0.00111 0.00003 0.00169 0.00172 2.03549 R13 2.47671 0.00711 -0.00135 0.00957 0.00822 2.48493 R14 2.03123 -0.00127 -0.00069 -0.00607 -0.00677 2.02446 R15 2.02889 0.00106 0.00020 0.00368 0.00388 2.03277 A1 1.87597 -0.00057 -0.00384 -0.00337 -0.00729 1.86868 A2 1.90534 0.00094 0.00181 0.01208 0.01392 1.91926 A3 1.91071 0.00126 0.00172 0.00660 0.00840 1.91911 A4 1.89173 0.00072 0.00107 0.00415 0.00521 1.89694 A5 1.90890 0.00120 0.00207 0.00649 0.00853 1.91743 A6 1.96886 -0.00344 -0.00293 -0.02508 -0.02796 1.94090 A7 1.89104 0.00119 0.00155 0.01129 0.01328 1.90431 A8 1.90989 0.00053 0.00078 -0.00248 -0.00189 1.90800 A9 1.96305 -0.00451 -0.00543 -0.03735 -0.04275 1.92031 A10 1.88209 -0.00087 -0.00334 -0.00730 -0.01083 1.87127 A11 1.90298 0.00161 0.00642 0.02886 0.03542 1.93840 A12 1.91294 0.00215 0.00009 0.00818 0.00777 1.92071 A13 2.01866 -0.00016 0.00042 0.00008 0.00049 2.01915 A14 2.18544 -0.00164 0.00089 -0.01114 -0.01026 2.17518 A15 2.07901 0.00180 -0.00131 0.01102 0.00970 2.08872 A16 2.12675 -0.00019 -0.00016 -0.00233 -0.00253 2.12422 A17 2.12690 0.00062 0.00085 0.00256 0.00337 2.13027 A18 2.02954 -0.00043 -0.00066 -0.00022 -0.00092 2.02862 A19 2.00132 0.00274 -0.00077 0.02291 0.02164 2.02296 A20 2.20065 -0.00456 0.00435 -0.02862 -0.02476 2.17590 A21 2.08112 0.00183 -0.00362 0.00656 0.00246 2.08358 A22 2.12884 -0.00054 -0.00014 -0.00335 -0.00360 2.12524 A23 2.12519 0.00062 0.00064 0.00226 0.00278 2.12797 A24 2.02904 -0.00006 -0.00042 0.00133 0.00080 2.02984 D1 1.11909 -0.00007 0.00871 0.00184 0.01052 1.12961 D2 -3.11624 -0.00013 0.00604 -0.00186 0.00403 -3.11221 D3 -0.98575 -0.00006 0.00302 -0.01841 -0.01532 -1.00107 D4 -3.12568 0.00017 0.00572 0.00676 0.01248 -3.11320 D5 -1.07783 0.00010 0.00304 0.00306 0.00599 -1.07183 D6 1.05266 0.00018 0.00003 -0.01350 -0.01335 1.03931 D7 -1.00923 -0.00004 0.00719 0.00167 0.00889 -1.00034 D8 1.03862 -0.00010 0.00452 -0.00204 0.00240 1.04103 D9 -3.11407 -0.00002 0.00150 -0.01859 -0.01694 -3.13102 D10 -2.77886 -0.00045 -0.10604 -0.20584 -0.31186 -3.09073 D11 0.37626 -0.00045 -0.10540 -0.20166 -0.30705 0.06921 D12 1.45310 -0.00119 -0.10360 -0.20938 -0.31300 1.14010 D13 -1.67496 -0.00119 -0.10296 -0.20520 -0.30819 -1.98314 D14 -0.65358 -0.00067 -0.10448 -0.20266 -0.30712 -0.96070 D15 2.50155 -0.00068 -0.10384 -0.19847 -0.30231 2.19924 D16 1.17873 -0.00036 0.11985 -0.10220 0.01740 1.19613 D17 -1.97820 0.00039 0.11068 -0.03583 0.07478 -1.90342 D18 -0.91923 -0.00007 0.11697 -0.11211 0.00502 -0.91421 D19 2.20702 0.00068 0.10780 -0.04574 0.06240 2.26943 D20 -2.97569 -0.00120 0.11721 -0.12489 -0.00786 -2.98356 D21 0.15055 -0.00046 0.10804 -0.05852 0.04952 0.20008 D22 3.11322 0.00021 -0.00750 -0.00235 -0.00986 3.10336 D23 -0.02957 0.00025 -0.00283 0.00772 0.00488 -0.02469 D24 -0.01441 0.00022 -0.00685 0.00205 -0.00479 -0.01920 D25 3.12598 0.00026 -0.00218 0.01212 0.00994 3.13593 D26 -3.11846 -0.00126 0.01503 -0.06424 -0.04906 3.11566 D27 0.00668 -0.00045 -0.00502 -0.04610 -0.05097 -0.04430 D28 0.00715 -0.00048 0.00547 0.00499 0.01032 0.01747 D29 3.13229 0.00033 -0.01457 0.02312 0.00840 3.14069 Item Value Threshold Converged? Maximum Force 0.013372 0.000450 NO RMS Force 0.002317 0.000300 NO Maximum Displacement 0.583104 0.001800 NO RMS Displacement 0.142315 0.001200 NO Predicted change in Energy=-1.965982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320790 0.727695 0.101578 2 1 0 -0.457571 -0.339996 -0.027063 3 1 0 -1.273172 1.133936 0.426786 4 6 0 0.729988 0.995430 1.196625 5 1 0 1.690757 0.617810 0.866372 6 1 0 0.836821 2.065230 1.337413 7 6 0 0.083294 1.355287 -1.206076 8 1 0 0.291964 2.412525 -1.172329 9 6 0 0.172286 0.708943 -2.351040 10 1 0 0.431643 1.210223 -3.262290 11 1 0 -0.022265 -0.345765 -2.427584 12 6 0 0.306421 0.343296 2.489657 13 1 0 0.318325 -0.733728 2.499526 14 6 0 -0.107273 0.993680 3.555020 15 1 0 -0.419593 0.481466 4.442586 16 1 0 -0.135319 2.068437 3.590096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084076 0.000000 3 H 1.085276 1.744609 0.000000 4 C 1.541086 2.165888 2.150462 0.000000 5 H 2.154833 2.516134 3.040477 1.083856 0.000000 6 H 2.157858 3.053253 2.479641 1.084300 1.745311 7 C 1.505693 2.134617 2.134300 2.514097 2.724491 8 H 2.199308 3.074054 2.577132 2.794990 3.055148 9 C 2.501761 2.626378 3.160108 3.602642 3.558904 10 H 3.480602 3.696021 4.064664 4.474044 4.356853 11 H 2.763709 2.439677 3.449886 3.936950 3.835761 12 C 2.498816 2.717434 2.715817 1.508847 2.151000 13 H 2.879997 2.672207 3.212053 2.203861 2.525355 14 C 3.470245 3.838322 3.341383 2.502605 3.256227 15 H 4.349108 4.544667 4.157037 3.481659 4.154693 16 H 3.741891 4.357549 3.489202 2.762029 3.585742 6 7 8 9 10 6 H 0.000000 7 C 2.746118 0.000000 8 H 2.591580 1.078163 0.000000 9 C 3.985700 1.317809 2.075060 0.000000 10 H 4.696006 2.090551 2.415156 1.071878 0.000000 11 H 4.552595 2.096854 3.046731 1.075230 1.823147 12 C 2.138702 3.838275 4.206193 4.856340 5.818258 13 H 3.074656 4.260365 4.835507 5.062669 6.081965 14 C 2.637671 4.778610 4.951802 5.919524 6.842005 15 H 3.705263 5.737930 5.980181 6.823152 7.785935 16 H 2.453497 4.853828 4.793919 6.102454 6.929154 11 12 13 14 15 11 H 0.000000 12 C 4.976152 0.000000 13 H 4.954081 1.077135 0.000000 14 C 6.131303 1.314968 2.068608 0.000000 15 H 6.931191 2.088090 2.407634 1.071298 0.000000 16 H 6.484876 2.093374 3.040932 1.075696 1.823740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522692 0.215460 -0.433988 2 1 0 -0.622044 1.294203 -0.393169 3 1 0 -0.203688 -0.037191 -1.440084 4 6 0 0.559515 -0.251253 0.558962 5 1 0 0.234660 -0.028065 1.568615 6 1 0 0.671103 -1.327476 0.488264 7 6 0 -1.848675 -0.434266 -0.139474 8 1 0 -1.844263 -1.511952 -0.107716 9 6 0 -2.976375 0.219524 0.054101 10 1 0 -3.901996 -0.292625 0.226880 11 1 0 -3.023706 1.293556 0.035829 12 6 0 1.871635 0.426277 0.249264 13 1 0 1.910245 1.485982 0.438351 14 6 0 2.921286 -0.175892 -0.265290 15 1 0 3.823789 0.356399 -0.488521 16 1 0 2.927746 -1.231929 -0.469901 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9554890 1.3720689 1.3551910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5886033691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994864 0.101182 0.002402 0.001525 Ang= 11.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722524. 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) = -231.691970376 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.000297351 -0.000172408 -0.004098971 2 1 0.000668869 -0.000706849 -0.000121564 3 1 0.000152986 0.001310152 0.000633562 4 6 -0.000676629 0.000329779 0.004698429 5 1 0.000352738 -0.002144667 0.000442493 6 1 -0.000500344 0.000589490 0.000671108 7 6 -0.002820920 -0.000917807 -0.005219398 8 1 -0.000652157 -0.000751085 -0.000077269 9 6 -0.000015112 0.001137072 0.001771759 10 1 0.001696290 0.000190827 -0.000882492 11 1 -0.000446733 0.000631146 0.000421873 12 6 0.001764471 -0.000582902 0.000632220 13 1 0.000585258 0.000207035 -0.000753782 14 6 0.001464541 0.002189432 0.000866333 15 1 -0.001104496 -0.000596169 0.001222881 16 1 -0.000171409 -0.000713047 -0.000207183 ------------------------------------------------------------------- Cartesian Forces: Max 0.005219398 RMS 0.001518757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006424283 RMS 0.001502280 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 15 16 DE= -1.26D-03 DEPred=-1.97D-03 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 4.1433D+00 2.3181D+00 Trust test= 6.40D-01 RLast= 7.73D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 0 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00238 0.00269 0.01308 0.02498 Eigenvalues --- 0.02681 0.02712 0.03380 0.03647 0.04085 Eigenvalues --- 0.04385 0.05042 0.05368 0.08922 0.09144 Eigenvalues --- 0.12480 0.12763 0.14491 0.15496 0.15993 Eigenvalues --- 0.16000 0.16024 0.16220 0.18130 0.21492 Eigenvalues --- 0.21969 0.24109 0.28326 0.28809 0.31336 Eigenvalues --- 0.36572 0.37149 0.37225 0.37230 0.37231 Eigenvalues --- 0.37231 0.37237 0.37249 0.37290 0.37482 Eigenvalues --- 0.54730 0.67509 RFO step: Lambda=-9.25396690D-04 EMin= 8.26372124D-04 Quartic linear search produced a step of -0.11973. Iteration 1 RMS(Cart)= 0.07777036 RMS(Int)= 0.00277663 Iteration 2 RMS(Cart)= 0.00443091 RMS(Int)= 0.00006048 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00006010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04861 0.00063 0.00036 0.00087 0.00123 2.04984 R2 2.05088 0.00055 0.00042 0.00122 0.00164 2.05251 R3 2.91223 0.00642 0.00355 0.01854 0.02209 2.93432 R4 2.84535 0.00298 0.00230 0.00501 0.00731 2.85266 R5 2.04819 0.00093 0.00115 0.00195 0.00310 2.05129 R6 2.04903 0.00062 0.00029 0.00101 0.00130 2.05033 R7 2.85131 0.00058 -0.00087 -0.00196 -0.00283 2.84847 R8 2.03743 -0.00087 -0.00059 -0.00149 -0.00208 2.03535 R9 2.49030 -0.00202 -0.00254 -0.00252 -0.00505 2.48525 R10 2.02556 0.00125 0.00060 0.00257 0.00316 2.02872 R11 2.03189 -0.00057 -0.00026 -0.00117 -0.00144 2.03045 R12 2.03549 -0.00021 -0.00021 -0.00011 -0.00031 2.03518 R13 2.48493 0.00190 -0.00098 0.00211 0.00113 2.48606 R14 2.02446 0.00162 0.00081 0.00329 0.00410 2.02856 R15 2.03277 -0.00071 -0.00046 -0.00150 -0.00196 2.03081 A1 1.86868 0.00116 0.00087 0.00738 0.00824 1.87692 A2 1.91926 -0.00154 -0.00167 -0.00548 -0.00716 1.91210 A3 1.91911 -0.00108 -0.00101 -0.00154 -0.00254 1.91657 A4 1.89694 -0.00143 -0.00062 -0.00698 -0.00760 1.88934 A5 1.91743 -0.00112 -0.00102 -0.00221 -0.00320 1.91422 A6 1.94090 0.00388 0.00335 0.00868 0.01205 1.95294 A7 1.90431 -0.00171 -0.00159 -0.00895 -0.01051 1.89381 A8 1.90800 -0.00115 0.00023 0.00270 0.00291 1.91091 A9 1.92031 0.00568 0.00512 0.01296 0.01807 1.93838 A10 1.87127 0.00147 0.00130 0.00816 0.00947 1.88074 A11 1.93840 -0.00264 -0.00424 -0.01307 -0.01728 1.92112 A12 1.92071 -0.00180 -0.00093 -0.00191 -0.00289 1.91782 A13 2.01915 -0.00081 -0.00006 -0.00356 -0.00388 2.01526 A14 2.17518 0.00155 0.00123 0.00496 0.00592 2.18110 A15 2.08872 -0.00073 -0.00116 -0.00073 -0.00216 2.08656 A16 2.12422 0.00053 0.00030 0.00216 0.00240 2.12662 A17 2.13027 -0.00075 -0.00040 -0.00283 -0.00330 2.12697 A18 2.02862 0.00022 0.00011 0.00090 0.00094 2.02956 A19 2.02296 -0.00110 -0.00259 -0.00594 -0.00847 2.01448 A20 2.17590 0.00035 0.00296 0.00109 0.00410 2.18000 A21 2.08358 0.00076 -0.00029 0.00479 0.00454 2.08812 A22 2.12524 0.00038 0.00043 0.00131 0.00172 2.12696 A23 2.12797 -0.00029 -0.00033 -0.00136 -0.00172 2.12626 A24 2.02984 -0.00008 -0.00010 0.00025 0.00013 2.02997 D1 1.12961 -0.00016 -0.00126 -0.01153 -0.01280 1.11681 D2 -3.11221 -0.00002 -0.00048 -0.00528 -0.00579 -3.11800 D3 -1.00107 0.00059 0.00183 0.00221 0.00406 -0.99701 D4 -3.11320 -0.00047 -0.00149 -0.00977 -0.01126 -3.12446 D5 -1.07183 -0.00032 -0.00072 -0.00352 -0.00425 -1.07608 D6 1.03931 0.00029 0.00160 0.00397 0.00560 1.04491 D7 -1.00034 -0.00036 -0.00106 -0.01165 -0.01272 -1.01306 D8 1.04103 -0.00021 -0.00029 -0.00540 -0.00571 1.03532 D9 -3.13102 0.00040 0.00203 0.00210 0.00414 -3.12687 D10 -3.09073 0.00008 0.03734 -0.17170 -0.13438 3.05808 D11 0.06921 -0.00063 0.03676 -0.21439 -0.17762 -0.10841 D12 1.14010 -0.00002 0.03748 -0.17846 -0.14099 0.99911 D13 -1.98314 -0.00073 0.03690 -0.22115 -0.18424 -2.16738 D14 -0.96070 0.00000 0.03677 -0.17387 -0.13711 -1.09780 D15 2.19924 -0.00070 0.03620 -0.21656 -0.18036 2.01889 D16 1.19613 -0.00038 -0.00208 0.03763 0.03555 1.23168 D17 -1.90342 -0.00064 -0.00895 0.03931 0.03035 -1.87307 D18 -0.91421 -0.00030 -0.00060 0.04879 0.04820 -0.86601 D19 2.26943 -0.00055 -0.00747 0.05047 0.04300 2.31242 D20 -2.98356 0.00067 0.00094 0.04804 0.04899 -2.93457 D21 0.20008 0.00042 -0.00593 0.04973 0.04379 0.24387 D22 3.10336 0.00162 0.00118 0.05215 0.05334 -3.12649 D23 -0.02469 0.00078 -0.00058 0.03138 0.03080 0.00611 D24 -0.01920 0.00088 0.00057 0.00790 0.00847 -0.01074 D25 3.13593 0.00004 -0.00119 -0.01287 -0.01407 3.12186 D26 3.11566 -0.00043 0.00587 -0.01199 -0.00612 3.10954 D27 -0.04430 0.00032 0.00610 0.00179 0.00789 -0.03641 D28 0.01747 -0.00065 -0.00124 -0.01001 -0.01124 0.00623 D29 3.14069 0.00010 -0.00101 0.00377 0.00278 -3.13972 Item Value Threshold Converged? Maximum Force 0.006424 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.310123 0.001800 NO RMS Displacement 0.077691 0.001200 NO Predicted change in Energy=-5.778903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377270 0.757929 0.098286 2 1 0 -0.555113 -0.304349 -0.030453 3 1 0 -1.302383 1.204262 0.451357 4 6 0 0.712325 0.974763 1.183127 5 1 0 1.643490 0.545433 0.826881 6 1 0 0.872249 2.038072 1.328034 7 6 0 0.013061 1.375143 -1.222877 8 1 0 0.133335 2.445450 -1.216474 9 6 0 0.233293 0.704313 -2.332412 10 1 0 0.522381 1.194413 -3.242765 11 1 0 0.141845 -0.365362 -2.376205 12 6 0 0.312905 0.333949 2.487703 13 1 0 0.324825 -0.742917 2.496564 14 6 0 -0.073496 0.989189 3.561046 15 1 0 -0.375345 0.481075 4.457173 16 1 0 -0.100586 2.063106 3.590294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084728 0.000000 3 H 1.086143 1.751131 0.000000 4 C 1.552776 2.171474 2.155738 0.000000 5 H 2.158582 2.508187 3.041914 1.085497 0.000000 6 H 2.170793 3.061010 2.488539 1.084988 1.753265 7 C 1.509564 2.136677 2.136037 2.537347 2.747404 8 H 2.199327 3.072784 2.526558 2.873367 3.172686 9 C 2.506782 2.634008 3.218326 3.558318 3.463385 10 H 3.487480 3.704893 4.120242 4.435408 4.270841 11 H 2.766653 2.447861 3.541838 3.845806 3.652977 12 C 2.522978 2.738976 2.741041 1.507348 2.138577 13 H 2.914998 2.711539 3.259169 2.196747 2.487280 14 C 3.483743 3.847604 3.350610 2.504440 3.258928 15 H 4.367671 4.559385 4.174801 3.485130 4.154377 16 H 3.738203 4.349856 3.469129 2.764013 3.602996 6 7 8 9 10 6 H 0.000000 7 C 2.772152 0.000000 8 H 2.680760 1.077063 0.000000 9 C 3.947916 1.315136 2.070476 0.000000 10 H 4.661156 2.090937 2.412945 1.073552 0.000000 11 H 4.475642 2.091915 3.040676 1.074470 1.824455 12 C 2.135821 3.865540 4.267507 4.834979 5.798495 13 H 3.065784 4.291575 4.897857 5.042009 6.060707 14 C 2.642145 4.800247 4.998818 5.908309 6.832937 15 H 3.711096 5.763088 6.025595 6.820465 7.784845 16 H 2.462693 4.863417 4.827622 6.085741 6.916171 11 12 13 14 15 11 H 0.000000 12 C 4.916899 0.000000 13 H 4.890798 1.076969 0.000000 14 C 6.093613 1.315564 2.071708 0.000000 15 H 6.904998 2.091445 2.415033 1.073469 0.000000 16 H 6.446343 2.092047 3.041543 1.074657 1.824771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525320 0.105476 -0.516737 2 1 0 -0.620806 1.168051 -0.712825 3 1 0 -0.182186 -0.366859 -1.432633 4 6 0 0.547830 -0.126014 0.581387 5 1 0 0.200978 0.329526 1.503602 6 1 0 0.659520 -1.190413 0.759652 7 6 0 -1.866339 -0.464561 -0.122391 8 1 0 -1.893136 -1.532399 0.015697 9 6 0 -2.955775 0.243366 0.081450 10 1 0 -3.881874 -0.213850 0.374379 11 1 0 -2.966490 1.312195 -0.027982 12 6 0 1.873029 0.467961 0.177483 13 1 0 1.914730 1.544106 0.171532 14 6 0 2.927461 -0.226068 -0.192930 15 1 0 3.839944 0.249369 -0.498985 16 1 0 2.924004 -1.300681 -0.202017 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5677288 1.3716808 1.3566338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2519950332 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995919 0.090248 0.000488 0.001137 Ang= 10.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722376. 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) = -231.692402695 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.001464551 -0.000146387 -0.001023762 2 1 0.000275301 -0.000150031 0.000306954 3 1 0.000375203 -0.000253728 0.000279713 4 6 0.000986457 0.001095891 -0.000570822 5 1 -0.000160462 0.000216802 0.000024280 6 1 -0.000197279 0.000012708 -0.000571263 7 6 0.001394833 0.001209959 0.001929023 8 1 -0.000774031 0.000115338 -0.000075734 9 6 0.001049046 -0.000865846 -0.000849467 10 1 -0.000111305 -0.000055304 0.000077335 11 1 -0.000750370 -0.000097722 -0.000178527 12 6 -0.000992752 -0.001803822 -0.000203506 13 1 -0.000096736 0.000038874 0.000178360 14 6 0.000356670 0.000507918 0.000701946 15 1 0.000112147 0.000068089 -0.000035634 16 1 -0.000002173 0.000107261 0.000011103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929023 RMS 0.000689309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617762 RMS 0.000421544 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -4.32D-04 DEPred=-5.78D-04 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 4.1433D+00 1.2454D+00 Trust test= 7.48D-01 RLast= 4.15D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00238 0.00242 0.01336 0.02398 Eigenvalues --- 0.02577 0.02760 0.03445 0.03635 0.04018 Eigenvalues --- 0.04222 0.05012 0.05379 0.08969 0.09278 Eigenvalues --- 0.12564 0.12812 0.14502 0.15498 0.15998 Eigenvalues --- 0.15999 0.16049 0.16219 0.18460 0.21063 Eigenvalues --- 0.21685 0.24887 0.28477 0.29042 0.29963 Eigenvalues --- 0.36578 0.37122 0.37215 0.37226 0.37230 Eigenvalues --- 0.37231 0.37238 0.37258 0.37276 0.37392 Eigenvalues --- 0.54603 0.67736 RFO step: Lambda=-2.11152536D-04 EMin= 1.35168302D-03 Quartic linear search produced a step of -0.11007. Iteration 1 RMS(Cart)= 0.05141565 RMS(Int)= 0.00110330 Iteration 2 RMS(Cart)= 0.00162340 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04984 0.00007 -0.00014 0.00054 0.00040 2.05024 R2 2.05251 -0.00033 -0.00018 -0.00070 -0.00088 2.05163 R3 2.93432 -0.00029 -0.00243 0.00274 0.00031 2.93463 R4 2.85266 -0.00046 -0.00081 0.00254 0.00173 2.85440 R5 2.05129 -0.00023 -0.00034 -0.00006 -0.00040 2.05089 R6 2.05033 -0.00009 -0.00014 0.00019 0.00005 2.05038 R7 2.84847 0.00119 0.00031 0.00499 0.00530 2.85378 R8 2.03535 0.00003 0.00023 -0.00056 -0.00033 2.03503 R9 2.48525 0.00135 0.00056 0.00155 0.00211 2.48736 R10 2.02872 -0.00012 -0.00035 0.00041 0.00006 2.02878 R11 2.03045 0.00017 0.00016 0.00014 0.00030 2.03076 R12 2.03518 -0.00004 0.00003 -0.00030 -0.00026 2.03491 R13 2.48606 0.00076 -0.00012 0.00255 0.00243 2.48848 R14 2.02856 -0.00009 -0.00045 0.00075 0.00029 2.02886 R15 2.03081 0.00011 0.00022 -0.00023 -0.00002 2.03079 A1 1.87692 -0.00013 -0.00091 0.00211 0.00119 1.87811 A2 1.91210 0.00010 0.00079 -0.00527 -0.00449 1.90761 A3 1.91657 0.00072 0.00028 0.00254 0.00279 1.91936 A4 1.88934 0.00024 0.00084 -0.00033 0.00051 1.88985 A5 1.91422 0.00073 0.00035 0.00492 0.00527 1.91949 A6 1.95294 -0.00162 -0.00133 -0.00377 -0.00510 1.94785 A7 1.89381 -0.00018 0.00116 -0.00425 -0.00310 1.89071 A8 1.91091 -0.00029 -0.00032 -0.00051 -0.00084 1.91007 A9 1.93838 0.00008 -0.00199 0.00710 0.00511 1.94348 A10 1.88074 0.00001 -0.00104 -0.00031 -0.00136 1.87938 A11 1.92112 0.00004 0.00190 -0.00364 -0.00174 1.91938 A12 1.91782 0.00033 0.00032 0.00133 0.00165 1.91947 A13 2.01526 0.00017 0.00043 0.00110 0.00155 2.01681 A14 2.18110 -0.00059 -0.00065 -0.00101 -0.00164 2.17946 A15 2.08656 0.00042 0.00024 -0.00027 -0.00001 2.08655 A16 2.12662 0.00003 -0.00026 0.00080 0.00050 2.12712 A17 2.12697 -0.00003 0.00036 -0.00097 -0.00065 2.12632 A18 2.02956 0.00001 -0.00010 0.00029 0.00015 2.02971 A19 2.01448 0.00054 0.00093 0.00155 0.00246 2.01695 A20 2.18000 -0.00068 -0.00045 -0.00104 -0.00152 2.17848 A21 2.08812 0.00015 -0.00050 -0.00008 -0.00060 2.08752 A22 2.12696 0.00003 -0.00019 0.00037 0.00017 2.12713 A23 2.12626 -0.00001 0.00019 -0.00016 0.00002 2.12628 A24 2.02997 -0.00002 -0.00001 -0.00023 -0.00025 2.02972 D1 1.11681 0.00000 0.00141 -0.01487 -0.01345 1.10335 D2 -3.11800 -0.00025 0.00064 -0.01796 -0.01731 -3.13531 D3 -0.99701 0.00002 -0.00045 -0.01201 -0.01245 -1.00946 D4 -3.12446 0.00003 0.00124 -0.01544 -0.01421 -3.13866 D5 -1.07608 -0.00022 0.00047 -0.01853 -0.01806 -1.09414 D6 1.04491 0.00005 -0.00062 -0.01258 -0.01320 1.03171 D7 -1.01306 0.00010 0.00140 -0.01189 -0.01050 -1.02356 D8 1.03532 -0.00016 0.00063 -0.01498 -0.01436 1.02096 D9 -3.12687 0.00011 -0.00046 -0.00903 -0.00950 -3.13637 D10 3.05808 0.00022 0.01479 0.01316 0.02796 3.08604 D11 -0.10841 0.00052 0.01955 0.00443 0.02399 -0.08442 D12 0.99911 -0.00048 0.01552 0.00613 0.02164 1.02075 D13 -2.16738 -0.00019 0.02028 -0.00260 0.01767 -2.14971 D14 -1.09780 -0.00023 0.01509 0.00568 0.02077 -1.07703 D15 2.01889 0.00006 0.01985 -0.00305 0.01681 2.03569 D16 1.23168 -0.00012 -0.00391 -0.09025 -0.09416 1.13752 D17 -1.87307 -0.00041 -0.00334 -0.10412 -0.10747 -1.98054 D18 -0.86601 0.00002 -0.00531 -0.08713 -0.09243 -0.95844 D19 2.31242 -0.00026 -0.00473 -0.10100 -0.10575 2.20668 D20 -2.93457 -0.00021 -0.00539 -0.08533 -0.09071 -3.02528 D21 0.24387 -0.00049 -0.00482 -0.09921 -0.10403 0.13984 D22 -3.12649 -0.00022 -0.00587 0.01450 0.00863 -3.11786 D23 0.00611 0.00050 -0.00339 0.02988 0.02649 0.03260 D24 -0.01074 0.00008 -0.00093 0.00546 0.00453 -0.00621 D25 3.12186 0.00081 0.00155 0.02084 0.02239 -3.13894 D26 3.10954 0.00023 0.00067 0.01483 0.01549 3.12503 D27 -0.03641 0.00015 -0.00087 0.00860 0.00772 -0.02869 D28 0.00623 -0.00007 0.00124 0.00038 0.00162 0.00785 D29 -3.13972 -0.00015 -0.00031 -0.00585 -0.00615 3.13732 Item Value Threshold Converged? Maximum Force 0.001618 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.207536 0.001800 NO RMS Displacement 0.051197 0.001200 NO Predicted change in Energy=-1.183427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387618 0.735693 0.080837 2 1 0 -0.526037 -0.332249 -0.051202 3 1 0 -1.332113 1.149808 0.420143 4 6 0 0.676957 0.982688 1.184150 5 1 0 1.622219 0.571644 0.844492 6 1 0 0.812576 2.050257 1.322548 7 6 0 0.012738 1.370021 -1.230230 8 1 0 0.122141 2.441212 -1.213755 9 6 0 0.257519 0.709500 -2.342127 10 1 0 0.560122 1.208664 -3.243152 11 1 0 0.157706 -0.358900 -2.400334 12 6 0 0.274602 0.340105 2.490199 13 1 0 0.224517 -0.735534 2.482809 14 6 0 -0.032174 0.998131 3.588825 15 1 0 -0.326876 0.492536 4.488933 16 1 0 0.009237 2.070893 3.637142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084940 0.000000 3 H 1.085675 1.751691 0.000000 4 C 1.552941 2.168490 2.155922 0.000000 5 H 2.156275 2.496857 3.040135 1.085285 0.000000 6 H 2.170343 3.058662 2.494962 1.085012 1.752243 7 C 1.510481 2.139651 2.140291 2.533860 2.744505 8 H 2.201049 3.076321 2.540118 2.860955 3.159414 9 C 2.507518 2.635819 3.217288 3.561628 3.469287 10 H 3.488670 3.707115 4.123560 4.434605 4.271145 11 H 2.766175 2.446760 3.528577 3.862384 3.679620 12 C 2.529832 2.748055 2.742679 1.510155 2.139634 13 H 2.882480 2.673422 3.198782 2.200797 2.519200 14 C 3.535703 3.906867 3.428322 2.507104 3.232688 15 H 4.415216 4.618741 4.242354 3.488485 4.133664 16 H 3.819366 4.434580 3.605094 2.765359 3.556452 6 7 8 9 10 6 H 0.000000 7 C 2.760279 0.000000 8 H 2.657514 1.076890 0.000000 9 C 3.941518 1.316253 2.071323 0.000000 10 H 4.649476 2.092253 2.414426 1.073582 0.000000 11 H 4.482493 2.092684 3.041359 1.074630 1.824702 12 C 2.139496 3.869224 4.261123 4.846455 5.805793 13 H 3.074517 4.273742 4.875119 5.036787 6.056333 14 C 2.637534 4.833592 5.017078 5.945034 6.860834 15 H 3.708213 5.796046 6.043146 6.859445 7.815673 16 H 2.450127 4.917575 4.866322 6.137320 6.955959 11 12 13 14 15 11 H 0.000000 12 C 4.941618 0.000000 13 H 4.898102 1.076831 0.000000 14 C 6.143909 1.316848 2.072380 0.000000 15 H 6.958575 2.092833 2.415931 1.073625 0.000000 16 H 6.509766 2.093209 3.042181 1.074648 1.824755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541981 0.177130 -0.510768 2 1 0 -0.643699 1.256028 -0.562994 3 1 0 -0.210206 -0.169003 -1.484836 4 6 0 0.549404 -0.185556 0.532766 5 1 0 0.217189 0.157465 1.507350 6 1 0 0.657500 -1.264036 0.582245 7 6 0 -1.871893 -0.450340 -0.165557 8 1 0 -1.885658 -1.526900 -0.142756 9 6 0 -2.966066 0.219263 0.129298 10 1 0 -3.881917 -0.277168 0.388821 11 1 0 -2.994135 1.293440 0.115744 12 6 0 1.874538 0.450440 0.186217 13 1 0 1.897250 1.526405 0.222918 14 6 0 2.955783 -0.211317 -0.170259 15 1 0 3.870863 0.290912 -0.421390 16 1 0 2.974100 -1.284864 -0.215288 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9507096 1.3599037 1.3425897 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 212.9456277066 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998819 -0.048568 -0.000346 -0.000871 Ang= -5.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692501442 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000910180 -0.000111685 -0.000372183 2 1 -0.000041850 0.000122532 -0.000266979 3 1 0.000029705 0.000158683 -0.000013458 4 6 0.000294402 0.000198875 0.000093770 5 1 0.000211596 -0.000098877 0.000045725 6 1 -0.000152039 -0.000154365 0.000022378 7 6 0.001514068 -0.000365667 0.001005451 8 1 -0.000365703 0.000116657 0.000192667 9 6 -0.000686724 -0.000113573 -0.000053478 10 1 -0.000263451 0.000000890 0.000106682 11 1 0.000447519 -0.000062617 0.000120203 12 6 -0.000767886 0.000662037 0.000105884 13 1 0.000054062 -0.000045469 -0.000165120 14 6 0.001023932 -0.000376442 -0.000456182 15 1 -0.000092617 0.000042799 -0.000246032 16 1 -0.000294835 0.000026222 -0.000119328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514068 RMS 0.000417920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197499 RMS 0.000308615 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -9.87D-05 DEPred=-1.18D-04 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.1433D+00 7.6845D-01 Trust test= 8.34D-01 RLast= 2.56D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00145 0.00210 0.00238 0.01370 0.02152 Eigenvalues --- 0.02738 0.02882 0.03599 0.03711 0.04058 Eigenvalues --- 0.04397 0.04976 0.05367 0.08994 0.09360 Eigenvalues --- 0.12554 0.12813 0.14448 0.15537 0.15994 Eigenvalues --- 0.16001 0.16043 0.16224 0.18437 0.20741 Eigenvalues --- 0.21587 0.24828 0.28341 0.28948 0.32878 Eigenvalues --- 0.36578 0.37126 0.37225 0.37230 0.37231 Eigenvalues --- 0.37235 0.37249 0.37256 0.37332 0.37684 Eigenvalues --- 0.55212 0.68878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.52647827D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89722 0.10278 Iteration 1 RMS(Cart)= 0.03208682 RMS(Int)= 0.00050163 Iteration 2 RMS(Cart)= 0.00066269 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05024 -0.00008 -0.00004 0.00004 0.00000 2.05024 R2 2.05163 0.00003 0.00009 -0.00021 -0.00012 2.05151 R3 2.93463 -0.00028 -0.00003 0.00107 0.00103 2.93567 R4 2.85440 -0.00120 -0.00018 -0.00273 -0.00291 2.85149 R5 2.05089 0.00021 0.00004 0.00058 0.00062 2.05151 R6 2.05038 -0.00017 0.00000 -0.00038 -0.00039 2.04999 R7 2.85378 -0.00087 -0.00055 -0.00099 -0.00153 2.85225 R8 2.03503 0.00008 0.00003 -0.00008 -0.00005 2.03498 R9 2.48736 -0.00015 -0.00022 -0.00021 -0.00043 2.48693 R10 2.02878 -0.00016 -0.00001 -0.00017 -0.00018 2.02860 R11 2.03076 0.00001 -0.00003 0.00004 0.00001 2.03077 R12 2.03491 0.00004 0.00003 -0.00007 -0.00004 2.03487 R13 2.48848 -0.00099 -0.00025 -0.00059 -0.00084 2.48764 R14 2.02886 -0.00020 -0.00003 -0.00009 -0.00012 2.02873 R15 2.03079 0.00001 0.00000 -0.00013 -0.00013 2.03066 A1 1.87811 -0.00008 -0.00012 0.00291 0.00279 1.88091 A2 1.90761 0.00042 0.00046 -0.00043 0.00003 1.90764 A3 1.91936 0.00011 -0.00029 0.00033 0.00004 1.91940 A4 1.88985 0.00030 -0.00005 0.00070 0.00065 1.89050 A5 1.91949 0.00025 -0.00054 0.00265 0.00210 1.92159 A6 1.94785 -0.00096 0.00052 -0.00585 -0.00533 1.94251 A7 1.89071 0.00019 0.00032 -0.00097 -0.00065 1.89006 A8 1.91007 0.00007 0.00009 -0.00036 -0.00027 1.90980 A9 1.94348 -0.00036 -0.00053 0.00153 0.00100 1.94449 A10 1.87938 -0.00001 0.00014 0.00130 0.00144 1.88082 A11 1.91938 0.00005 0.00018 -0.00163 -0.00145 1.91793 A12 1.91947 0.00007 -0.00017 0.00010 -0.00007 1.91941 A13 2.01681 -0.00014 -0.00016 -0.00069 -0.00089 2.01593 A14 2.17946 -0.00027 0.00017 -0.00101 -0.00088 2.17858 A15 2.08655 0.00042 0.00000 0.00209 0.00205 2.08861 A16 2.12712 -0.00009 -0.00005 0.00006 0.00001 2.12713 A17 2.12632 0.00005 0.00007 -0.00042 -0.00035 2.12597 A18 2.02971 0.00004 -0.00002 0.00036 0.00035 2.03006 A19 2.01695 -0.00007 -0.00025 -0.00049 -0.00074 2.01621 A20 2.17848 -0.00021 0.00016 -0.00117 -0.00101 2.17747 A21 2.08752 0.00028 0.00006 0.00172 0.00178 2.08930 A22 2.12713 -0.00007 -0.00002 0.00016 0.00013 2.12726 A23 2.12628 0.00001 0.00000 -0.00013 -0.00015 2.12613 A24 2.02972 0.00006 0.00003 0.00006 0.00007 2.02979 D1 1.10335 -0.00023 0.00138 -0.01117 -0.00979 1.09357 D2 -3.13531 -0.00010 0.00178 -0.01036 -0.00858 3.13929 D3 -1.00946 -0.00019 0.00128 -0.00947 -0.00819 -1.01765 D4 -3.13866 0.00007 0.00146 -0.00754 -0.00608 3.13845 D5 -1.09414 0.00020 0.00186 -0.00673 -0.00487 -1.09901 D6 1.03171 0.00011 0.00136 -0.00583 -0.00448 1.02723 D7 -1.02356 -0.00003 0.00108 -0.00744 -0.00636 -1.02992 D8 1.02096 0.00011 0.00148 -0.00663 -0.00516 1.01580 D9 -3.13637 0.00001 0.00098 -0.00574 -0.00477 -3.14114 D10 3.08604 -0.00023 -0.00287 -0.06007 -0.06294 3.02310 D11 -0.08442 0.00012 -0.00247 -0.04419 -0.04666 -0.13108 D12 1.02075 -0.00034 -0.00222 -0.06546 -0.06768 0.95308 D13 -2.14971 0.00000 -0.00182 -0.04957 -0.05139 -2.20110 D14 -1.07703 -0.00026 -0.00214 -0.06430 -0.06643 -1.14346 D15 2.03569 0.00009 -0.00173 -0.04841 -0.05014 1.98555 D16 1.13752 0.00006 0.00968 -0.02358 -0.01390 1.12362 D17 -1.98054 -0.00004 0.01105 -0.02632 -0.01527 -1.99582 D18 -0.95844 0.00003 0.00950 -0.02227 -0.01277 -0.97122 D19 2.20668 -0.00007 0.01087 -0.02502 -0.01415 2.19253 D20 -3.02528 -0.00004 0.00932 -0.02294 -0.01362 -3.03890 D21 0.13984 -0.00014 0.01069 -0.02568 -0.01499 0.12485 D22 -3.11786 -0.00037 -0.00089 -0.00950 -0.01040 -3.12825 D23 0.03260 -0.00058 -0.00272 -0.00929 -0.01202 0.02058 D24 -0.00621 -0.00002 -0.00047 0.00693 0.00647 0.00026 D25 -3.13894 -0.00023 -0.00230 0.00714 0.00485 -3.13409 D26 3.12503 -0.00009 -0.00159 -0.00151 -0.00311 3.12193 D27 -0.02869 0.00032 -0.00079 0.00807 0.00727 -0.02141 D28 0.00785 -0.00019 -0.00017 -0.00433 -0.00450 0.00335 D29 3.13732 0.00023 0.00063 0.00525 0.00588 -3.13999 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.143418 0.001800 NO RMS Displacement 0.032124 0.001200 NO Predicted change in Energy=-3.821595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406518 0.737655 0.079047 2 1 0 -0.551761 -0.328859 -0.057123 3 1 0 -1.345761 1.158479 0.424426 4 6 0 0.667157 0.973606 1.176714 5 1 0 1.605416 0.549808 0.832296 6 1 0 0.815671 2.039538 1.312869 7 6 0 -0.002813 1.373935 -1.228271 8 1 0 0.054275 2.449268 -1.222453 9 6 0 0.285747 0.712239 -2.328642 10 1 0 0.579760 1.213745 -3.231097 11 1 0 0.233600 -0.360133 -2.374903 12 6 0 0.266163 0.337594 2.485457 13 1 0 0.191355 -0.736567 2.475551 14 6 0 -0.010204 1.000661 3.588579 15 1 0 -0.308431 0.501102 4.490816 16 1 0 0.051861 2.072398 3.636012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084938 0.000000 3 H 1.085613 1.753425 0.000000 4 C 1.553488 2.168992 2.156839 0.000000 5 H 2.156514 2.493298 3.040770 1.085614 0.000000 6 H 2.170475 3.058766 2.497475 1.084807 1.753267 7 C 1.508944 2.138326 2.140406 2.528453 2.740716 8 H 2.199056 3.072989 2.517627 2.882569 3.199372 9 C 2.505362 2.635356 3.231150 3.535718 3.429204 10 H 3.486611 3.705951 4.132013 4.415212 4.243106 11 H 2.763469 2.447422 3.554828 3.818483 3.604996 12 C 2.530486 2.752793 2.742262 1.509343 2.138125 13 H 2.876459 2.670746 3.187639 2.199558 2.520836 14 C 3.541618 3.918169 3.438093 2.505323 3.226545 15 H 4.419195 4.629448 4.247791 3.486877 4.129159 16 H 3.826703 4.446306 3.619790 2.762984 3.548610 6 7 8 9 10 6 H 0.000000 7 C 2.751424 0.000000 8 H 2.678705 1.076863 0.000000 9 C 3.911923 1.316026 2.072319 0.000000 10 H 4.624415 2.091976 2.416052 1.073488 0.000000 11 H 4.438118 2.092283 3.041880 1.074635 1.824825 12 C 2.138583 3.864988 4.272313 4.828695 5.791803 13 H 3.073818 4.267344 4.882988 5.018786 6.043212 14 C 2.634424 4.831298 5.024803 5.931634 6.848463 15 H 3.705367 5.793376 6.047177 6.848550 7.805427 16 H 2.445706 4.914478 4.873060 6.122241 6.940688 11 12 13 14 15 11 H 0.000000 12 C 4.910294 0.000000 13 H 4.865223 1.076808 0.000000 14 C 6.121627 1.316402 2.073021 0.000000 15 H 6.940722 2.092452 2.417210 1.073560 0.000000 16 H 6.487013 2.092665 3.042435 1.074580 1.824684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543596 0.159209 -0.535303 2 1 0 -0.648431 1.234835 -0.630841 3 1 0 -0.206075 -0.227034 -1.492095 4 6 0 0.541849 -0.158292 0.529745 5 1 0 0.205378 0.230939 1.485698 6 1 0 0.646670 -1.233490 0.628578 7 6 0 -1.870495 -0.457231 -0.166179 8 1 0 -1.895800 -1.533776 -0.159541 9 6 0 -2.952754 0.221751 0.149452 10 1 0 -3.870584 -0.266682 0.416656 11 1 0 -2.967982 1.296276 0.147477 12 6 0 1.870152 0.457713 0.163321 13 1 0 1.891420 1.534034 0.138915 14 6 0 2.955065 -0.223288 -0.140184 15 1 0 3.872641 0.263405 -0.411691 16 1 0 2.971437 -1.297677 -0.128269 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8386806 1.3650256 1.3481106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0941936337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.017231 0.000151 0.000248 Ang= 1.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722264. 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) = -231.692528405 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.000427162 -0.000348702 0.000428329 2 1 -0.000114336 0.000136369 -0.000033869 3 1 0.000056911 -0.000021488 -0.000247874 4 6 0.000238014 -0.000213624 0.000145135 5 1 0.000005569 0.000202201 -0.000085839 6 1 0.000018243 -0.000072400 -0.000029011 7 6 -0.000748865 0.000265686 0.000041612 8 1 0.000368746 0.000025148 0.000109834 9 6 -0.000176462 -0.000093633 -0.000189927 10 1 0.000049298 -0.000042613 0.000103873 11 1 0.000193979 -0.000040050 0.000024393 12 6 -0.000548398 0.000518887 -0.000088602 13 1 0.000082875 -0.000075664 0.000045677 14 6 -0.000034909 -0.000314505 -0.000124999 15 1 0.000156228 0.000024517 -0.000093236 16 1 0.000025946 0.000049873 -0.000005496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748865 RMS 0.000224598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366245 RMS 0.000118920 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 Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -2.70D-05 DEPred=-3.82D-05 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.1433D+00 4.4901D-01 Trust test= 7.06D-01 RLast= 1.50D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00156 0.00191 0.00238 0.01639 0.02140 Eigenvalues --- 0.02846 0.02942 0.03634 0.03733 0.04195 Eigenvalues --- 0.04360 0.05005 0.05360 0.09092 0.09381 Eigenvalues --- 0.12607 0.12792 0.14456 0.15529 0.15995 Eigenvalues --- 0.16002 0.16038 0.16224 0.18467 0.20999 Eigenvalues --- 0.21862 0.24641 0.28273 0.28851 0.31849 Eigenvalues --- 0.36612 0.37120 0.37224 0.37230 0.37232 Eigenvalues --- 0.37236 0.37250 0.37255 0.37346 0.37510 Eigenvalues --- 0.54879 0.68831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-3.10612840D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77131 0.23027 -0.00158 Iteration 1 RMS(Cart)= 0.00602190 RMS(Int)= 0.00002189 Iteration 2 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05024 -0.00011 0.00000 -0.00021 -0.00021 2.05003 R2 2.05151 -0.00014 0.00003 -0.00029 -0.00026 2.05125 R3 2.93567 -0.00019 -0.00024 -0.00074 -0.00098 2.93469 R4 2.85149 -0.00011 0.00067 -0.00119 -0.00053 2.85096 R5 2.05151 -0.00005 -0.00014 0.00002 -0.00012 2.05140 R6 2.04999 -0.00007 0.00009 -0.00021 -0.00012 2.04986 R7 2.85225 -0.00023 0.00036 -0.00092 -0.00056 2.85169 R8 2.03498 0.00005 0.00001 0.00014 0.00015 2.03513 R9 2.48693 0.00015 0.00010 0.00046 0.00056 2.48749 R10 2.02860 -0.00009 0.00004 -0.00030 -0.00026 2.02834 R11 2.03077 0.00003 0.00000 0.00010 0.00009 2.03086 R12 2.03487 0.00007 0.00001 0.00017 0.00018 2.03505 R13 2.48764 -0.00034 0.00020 -0.00059 -0.00039 2.48725 R14 2.02873 -0.00013 0.00003 -0.00039 -0.00036 2.02838 R15 2.03066 0.00005 0.00003 0.00013 0.00016 2.03082 A1 1.88091 -0.00004 -0.00064 -0.00009 -0.00073 1.88018 A2 1.90764 0.00011 -0.00001 0.00165 0.00164 1.90928 A3 1.91940 -0.00002 0.00000 0.00017 0.00016 1.91957 A4 1.89050 0.00009 -0.00015 0.00078 0.00063 1.89113 A5 1.92159 -0.00017 -0.00047 -0.00133 -0.00180 1.91979 A6 1.94251 0.00004 0.00121 -0.00112 0.00009 1.94260 A7 1.89006 0.00007 0.00014 0.00065 0.00080 1.89086 A8 1.90980 0.00009 0.00006 -0.00029 -0.00023 1.90956 A9 1.94449 -0.00037 -0.00022 -0.00086 -0.00108 1.94341 A10 1.88082 -0.00011 -0.00033 -0.00053 -0.00086 1.87996 A11 1.91793 0.00023 0.00033 0.00137 0.00170 1.91963 A12 1.91941 0.00008 0.00002 -0.00032 -0.00030 1.91911 A13 2.01593 0.00006 0.00021 -0.00009 0.00011 2.01604 A14 2.17858 -0.00013 0.00020 -0.00072 -0.00052 2.17806 A15 2.08861 0.00007 -0.00047 0.00075 0.00027 2.08888 A16 2.12713 -0.00003 0.00000 -0.00015 -0.00016 2.12697 A17 2.12597 0.00005 0.00008 0.00024 0.00031 2.12629 A18 2.03006 -0.00002 -0.00008 -0.00005 -0.00013 2.02993 A19 2.01621 -0.00005 0.00017 -0.00015 0.00001 2.01622 A20 2.17747 0.00014 0.00023 0.00025 0.00047 2.17794 A21 2.08930 -0.00009 -0.00041 0.00002 -0.00039 2.08891 A22 2.12726 -0.00004 -0.00003 -0.00020 -0.00023 2.12703 A23 2.12613 0.00000 0.00003 0.00011 0.00015 2.12628 A24 2.02979 0.00003 -0.00002 0.00009 0.00008 2.02987 D1 1.09357 0.00006 0.00222 -0.00049 0.00172 1.09529 D2 3.13929 0.00002 0.00194 -0.00092 0.00101 3.14030 D3 -1.01765 -0.00005 0.00185 -0.00208 -0.00023 -1.01788 D4 3.13845 0.00012 0.00137 0.00075 0.00212 3.14057 D5 -1.09901 0.00008 0.00109 0.00032 0.00141 -1.09761 D6 1.02723 0.00001 0.00100 -0.00084 0.00017 1.02739 D7 -1.02992 -0.00002 0.00144 -0.00109 0.00035 -1.02957 D8 1.01580 -0.00006 0.00116 -0.00152 -0.00036 1.01545 D9 -3.14114 -0.00013 0.00107 -0.00268 -0.00160 3.14044 D10 3.02310 0.00003 0.01444 0.00203 0.01646 3.03956 D11 -0.13108 -0.00016 0.01071 -0.00375 0.00697 -0.12412 D12 0.95308 0.00020 0.01551 0.00285 0.01836 0.97144 D13 -2.20110 0.00001 0.01178 -0.00292 0.00886 -2.19224 D14 -1.14346 0.00018 0.01522 0.00348 0.01871 -1.12475 D15 1.98555 -0.00001 0.01149 -0.00229 0.00921 1.99475 D16 1.12362 0.00007 0.00303 -0.00915 -0.00612 1.11750 D17 -1.99582 -0.00004 0.00332 -0.01523 -0.01190 -2.00772 D18 -0.97122 0.00007 0.00278 -0.01032 -0.00754 -0.97876 D19 2.19253 -0.00004 0.00307 -0.01639 -0.01333 2.17921 D20 -3.03890 0.00001 0.00297 -0.01031 -0.00734 -3.04624 D21 0.12485 -0.00010 0.00326 -0.01638 -0.01312 0.11173 D22 -3.12825 0.00017 0.00239 0.00415 0.00655 -3.12171 D23 0.02058 -0.00007 0.00279 -0.00394 -0.00115 0.01943 D24 0.00026 -0.00003 -0.00147 -0.00185 -0.00332 -0.00306 D25 -3.13409 -0.00027 -0.00107 -0.00994 -0.01102 3.13808 D26 3.12193 0.00016 0.00073 0.00434 0.00508 3.12700 D27 -0.02141 0.00004 -0.00165 0.00444 0.00279 -0.01862 D28 0.00335 0.00005 0.00103 -0.00197 -0.00094 0.00242 D29 -3.13999 -0.00008 -0.00135 -0.00187 -0.00322 3.13998 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.023077 0.001800 NO RMS Displacement 0.006020 0.001200 NO Predicted change in Energy=-8.038139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405450 0.734530 0.077821 2 1 0 -0.547129 -0.332289 -0.058841 3 1 0 -1.347305 1.151872 0.419854 4 6 0 0.664389 0.975987 1.177303 5 1 0 1.605932 0.557602 0.835436 6 1 0 0.807213 2.042656 1.313249 7 6 0 -0.002539 1.372647 -1.228525 8 1 0 0.066486 2.447323 -1.217927 9 6 0 0.282004 0.712003 -2.330926 10 1 0 0.581409 1.214054 -3.231142 11 1 0 0.227707 -0.360228 -2.379099 12 6 0 0.261652 0.339472 2.484927 13 1 0 0.185145 -0.734654 2.473953 14 6 0 -0.008417 1.000937 3.590323 15 1 0 -0.303759 0.500184 4.492621 16 1 0 0.058179 2.072372 3.640252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084828 0.000000 3 H 1.085473 1.752758 0.000000 4 C 1.552970 2.169657 2.156752 0.000000 5 H 2.156604 2.495458 3.040966 1.085551 0.000000 6 H 2.169799 3.058960 2.496718 1.084741 1.752610 7 C 1.508666 2.138117 2.138759 2.527873 2.740696 8 H 2.198943 3.073475 2.521771 2.873925 3.187042 9 C 2.505028 2.634460 3.227216 3.538866 3.435472 10 H 3.486126 3.705168 4.129597 4.415648 4.244718 11 H 2.763302 2.446374 3.549823 3.824154 3.615957 12 C 2.528884 2.752480 2.741033 1.509049 2.139040 13 H 2.872064 2.667052 3.182249 2.199379 2.524540 14 C 3.544894 3.922257 3.444891 2.505186 3.223674 15 H 4.422185 4.633363 4.254541 3.486407 4.126164 16 H 3.833496 4.453323 3.632310 2.763272 3.543595 6 7 8 9 10 6 H 0.000000 7 C 2.750496 0.000000 8 H 2.668198 1.076943 0.000000 9 C 3.914906 1.316321 2.072812 0.000000 10 H 4.624830 2.092038 2.416430 1.073353 0.000000 11 H 4.443321 2.092770 3.042475 1.074685 1.824677 12 C 2.138060 3.863544 4.265238 4.830283 5.791423 13 H 3.073704 4.264304 4.875350 5.018870 6.041738 14 C 2.633533 4.833166 5.021644 5.935403 6.850233 15 H 3.704307 5.795123 6.044733 6.851918 7.807026 16 H 2.444766 4.919176 4.872634 6.128268 6.944533 11 12 13 14 15 11 H 0.000000 12 C 4.914212 0.000000 13 H 4.867660 1.076903 0.000000 14 C 6.127195 1.316196 2.072686 0.000000 15 H 6.945740 2.091974 2.416377 1.073370 0.000000 16 H 6.494526 2.092635 3.042330 1.074663 1.824639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544738 0.171071 -0.530257 2 1 0 -0.650687 1.248209 -0.603746 3 1 0 -0.210458 -0.194791 -1.495997 4 6 0 0.542799 -0.169337 0.524778 5 1 0 0.208715 0.197580 1.490274 6 1 0 0.648031 -1.246379 0.599417 7 6 0 -1.870290 -0.454152 -0.172374 8 1 0 -1.890257 -1.530909 -0.172219 9 6 0 -2.954893 0.217983 0.151005 10 1 0 -3.870194 -0.276419 0.415349 11 1 0 -2.972619 1.292427 0.165294 12 6 0 1.869582 0.454240 0.166969 13 1 0 1.889190 1.530938 0.159312 14 6 0 2.957092 -0.219724 -0.142010 15 1 0 3.874420 0.273065 -0.402378 16 1 0 2.976543 -1.294210 -0.143970 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8975709 1.3641730 1.3469560 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1004452631 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008611 -0.000059 -0.000166 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692533775 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000010012 -0.000041728 0.000065515 2 1 -0.000006591 0.000054618 -0.000005503 3 1 -0.000040321 0.000005642 0.000027425 4 6 -0.000124042 -0.000072758 0.000076833 5 1 -0.000005809 -0.000025062 0.000004158 6 1 0.000005906 0.000008775 -0.000006754 7 6 0.000291994 -0.000145096 -0.000237592 8 1 -0.000127338 -0.000005980 -0.000051541 9 6 0.000187959 0.000106067 0.000232003 10 1 -0.000113184 0.000018666 -0.000049241 11 1 -0.000134847 0.000033269 -0.000021208 12 6 0.000160093 0.000147264 0.000028680 13 1 -0.000047380 -0.000011901 -0.000023889 14 6 0.000013889 -0.000051720 -0.000015186 15 1 -0.000010635 -0.000010915 0.000000394 16 1 -0.000039681 -0.000009140 -0.000024094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291994 RMS 0.000092768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227585 RMS 0.000055084 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 16 17 18 19 20 DE= -5.37D-06 DEPred=-8.04D-06 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 4.1433D+00 1.3617D-01 Trust test= 6.68D-01 RLast= 4.54D-02 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00174 0.00200 0.00238 0.01815 0.02130 Eigenvalues --- 0.02827 0.03601 0.03636 0.03826 0.04310 Eigenvalues --- 0.04442 0.05001 0.05365 0.08957 0.09379 Eigenvalues --- 0.12650 0.12789 0.14464 0.15536 0.15995 Eigenvalues --- 0.16001 0.16042 0.16222 0.18495 0.21013 Eigenvalues --- 0.21766 0.24861 0.28454 0.29153 0.32028 Eigenvalues --- 0.36577 0.37128 0.37207 0.37230 0.37231 Eigenvalues --- 0.37233 0.37249 0.37254 0.37335 0.37499 Eigenvalues --- 0.55044 0.68560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.48820938D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67008 0.24834 0.06123 0.02035 Iteration 1 RMS(Cart)= 0.00539242 RMS(Int)= 0.00001196 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 -0.00005 0.00006 -0.00017 -0.00011 2.04992 R2 2.05125 0.00005 0.00011 -0.00002 0.00009 2.05134 R3 2.93469 -0.00001 0.00023 -0.00024 -0.00001 2.93468 R4 2.85096 0.00014 0.00038 0.00005 0.00042 2.85139 R5 2.05140 0.00000 0.00000 0.00004 0.00003 2.05143 R6 2.04986 0.00001 0.00007 -0.00005 0.00002 2.04988 R7 2.85169 -0.00008 0.00020 -0.00056 -0.00036 2.85133 R8 2.03513 -0.00001 -0.00004 0.00002 -0.00002 2.03511 R9 2.48749 -0.00023 -0.00019 -0.00012 -0.00031 2.48718 R10 2.02834 0.00002 0.00010 -0.00006 0.00004 2.02838 R11 2.03086 -0.00003 -0.00004 -0.00001 -0.00005 2.03081 R12 2.03505 0.00002 -0.00005 0.00011 0.00006 2.03511 R13 2.48725 -0.00006 0.00015 -0.00029 -0.00014 2.48711 R14 2.02838 0.00001 0.00012 -0.00011 0.00001 2.02839 R15 2.03082 -0.00001 -0.00004 0.00002 -0.00002 2.03080 A1 1.88018 0.00001 -0.00001 -0.00018 -0.00019 1.87999 A2 1.90928 0.00000 -0.00045 0.00069 0.00023 1.90952 A3 1.91957 -0.00004 -0.00011 -0.00004 -0.00015 1.91942 A4 1.89113 -0.00004 -0.00027 0.00004 -0.00023 1.89090 A5 1.91979 -0.00001 0.00032 -0.00071 -0.00039 1.91939 A6 1.94260 0.00009 0.00051 0.00019 0.00070 1.94331 A7 1.89086 -0.00001 -0.00015 0.00015 0.00000 1.89086 A8 1.90956 -0.00002 0.00012 -0.00018 -0.00007 1.90950 A9 1.94341 0.00005 0.00017 -0.00013 0.00004 1.94345 A10 1.87996 0.00001 0.00019 -0.00013 0.00007 1.88003 A11 1.91963 -0.00003 -0.00041 0.00022 -0.00019 1.91944 A12 1.91911 0.00000 0.00007 0.00007 0.00014 1.91925 A13 2.01604 -0.00001 0.00000 -0.00002 -0.00001 2.01602 A14 2.17806 0.00006 0.00028 -0.00007 0.00021 2.17827 A15 2.08888 -0.00004 -0.00026 0.00012 -0.00013 2.08875 A16 2.12697 0.00001 0.00004 -0.00003 0.00001 2.12698 A17 2.12629 -0.00002 -0.00006 0.00002 -0.00004 2.12625 A18 2.02993 0.00001 0.00001 0.00001 0.00002 2.02995 A19 2.01622 -0.00005 0.00001 -0.00031 -0.00030 2.01592 A20 2.17794 0.00009 -0.00004 0.00040 0.00036 2.17830 A21 2.08891 -0.00003 0.00000 -0.00008 -0.00009 2.08883 A22 2.12703 0.00000 0.00006 -0.00009 -0.00003 2.12700 A23 2.12628 -0.00001 -0.00004 0.00000 -0.00004 2.12624 A24 2.02987 0.00001 -0.00003 0.00010 0.00007 2.02994 D1 1.09529 0.00001 0.00050 0.00077 0.00127 1.09656 D2 3.14030 0.00000 0.00072 0.00060 0.00131 -3.14157 D3 -1.01788 0.00002 0.00100 0.00048 0.00148 -1.01641 D4 3.14057 -0.00001 0.00009 0.00095 0.00104 -3.14158 D5 -1.09761 -0.00002 0.00030 0.00078 0.00108 -1.09652 D6 1.02739 0.00000 0.00058 0.00067 0.00125 1.02864 D7 -1.02957 0.00000 0.00062 0.00022 0.00084 -1.02873 D8 1.01545 0.00000 0.00083 0.00005 0.00088 1.01633 D9 3.14044 0.00002 0.00111 -0.00007 0.00105 3.14149 D10 3.03956 -0.00006 -0.00087 0.00346 0.00259 3.04215 D11 -0.12412 0.00004 0.00102 0.00550 0.00652 -0.11759 D12 0.97144 -0.00004 -0.00098 0.00414 0.00316 0.97460 D13 -2.19224 0.00006 0.00091 0.00618 0.00709 -2.18515 D14 -1.12475 -0.00003 -0.00117 0.00443 0.00325 -1.12150 D15 1.99475 0.00006 0.00071 0.00647 0.00718 2.00194 D16 1.11750 -0.00001 0.00507 -0.00070 0.00437 1.12187 D17 -2.00772 0.00003 0.00736 -0.00151 0.00585 -2.00187 D18 -0.97876 -0.00001 0.00541 -0.00094 0.00447 -0.97429 D19 2.17921 0.00003 0.00770 -0.00176 0.00595 2.18515 D20 -3.04624 -0.00001 0.00538 -0.00096 0.00441 -3.04183 D21 0.11173 0.00003 0.00767 -0.00178 0.00589 0.11762 D22 -3.12171 -0.00016 -0.00149 -0.00299 -0.00447 -3.12618 D23 0.01943 0.00007 0.00082 -0.00083 -0.00001 0.01943 D24 -0.00306 -0.00005 0.00048 -0.00086 -0.00039 -0.00344 D25 3.13808 0.00017 0.00278 0.00130 0.00408 -3.14102 D26 3.12700 -0.00003 -0.00174 0.00066 -0.00108 3.12593 D27 -0.01862 0.00002 -0.00167 0.00178 0.00011 -0.01851 D28 0.00242 0.00001 0.00064 -0.00019 0.00046 0.00288 D29 3.13998 0.00006 0.00071 0.00093 0.00164 -3.14156 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.019771 0.001800 NO RMS Displacement 0.005391 0.001200 NO Predicted change in Energy=-1.569971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401760 0.735072 0.078654 2 1 0 -0.544228 -0.331642 -0.057563 3 1 0 -1.343575 1.153166 0.420033 4 6 0 0.667427 0.976550 1.178760 5 1 0 1.609264 0.558434 0.837314 6 1 0 0.809859 2.043248 1.314974 7 6 0 0.001430 1.372284 -1.228305 8 1 0 0.073688 2.446737 -1.217614 9 6 0 0.278494 0.711502 -2.332331 10 1 0 0.574529 1.213195 -3.233884 11 1 0 0.217245 -0.360270 -2.381809 12 6 0 0.264360 0.339542 2.485823 13 1 0 0.192439 -0.734935 2.475274 14 6 0 -0.012634 1.000437 3.589756 15 1 0 -0.308810 0.498881 4.491342 16 1 0 0.047789 2.072267 3.638855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084772 0.000000 3 H 1.085521 1.752629 0.000000 4 C 1.552967 2.169785 2.156615 0.000000 5 H 2.156614 2.496110 3.040902 1.085570 0.000000 6 H 2.169754 3.059005 2.496086 1.084752 1.752678 7 C 1.508888 2.138163 2.138707 2.528659 2.741216 8 H 2.199127 3.073586 2.522667 2.873428 3.185344 9 C 2.505225 2.634310 3.225164 3.542496 3.441080 10 H 3.486352 3.705018 4.127207 4.419961 4.251358 11 H 2.763480 2.445973 3.546402 3.829804 3.625533 12 C 2.528759 2.751929 2.741337 1.508859 2.138752 13 H 2.873635 2.668442 3.185636 2.199032 2.522520 14 C 3.542551 3.919178 3.441202 2.505186 3.225190 15 H 4.419982 4.630089 4.251398 3.486317 4.127284 16 H 3.829519 4.448906 3.625115 2.763443 3.546621 6 7 8 9 10 6 H 0.000000 7 C 2.751730 0.000000 8 H 2.668100 1.076933 0.000000 9 C 3.919022 1.316158 2.072578 0.000000 10 H 4.629955 2.091913 2.416157 1.073374 0.000000 11 H 4.449078 2.092580 3.042244 1.074660 1.824685 12 C 2.138006 3.863992 4.265217 4.832511 5.794353 13 H 3.073403 4.265366 4.875917 5.021220 6.044476 14 C 2.634119 4.832409 5.020960 5.936274 6.852159 15 H 3.704835 5.794259 6.044223 6.852200 7.808306 16 H 2.445816 4.917456 4.870954 6.128619 6.946222 11 12 13 14 15 11 H 0.000000 12 C 4.917906 0.000000 13 H 4.871575 1.076933 0.000000 14 C 6.128944 1.316121 2.072592 0.000000 15 H 6.946588 2.091893 2.416212 1.073376 0.000000 16 H 6.495718 2.092539 3.042240 1.074654 1.824675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544046 0.170376 -0.527246 2 1 0 -0.649559 1.247458 -0.601352 3 1 0 -0.210347 -0.196050 -1.493027 4 6 0 0.544028 -0.170192 0.527181 5 1 0 0.210263 0.196256 1.492985 6 1 0 0.649539 -1.247257 0.601252 7 6 0 -1.870208 -0.454027 -0.169253 8 1 0 -1.890074 -1.530772 -0.166043 9 6 0 -2.956438 0.218699 0.146683 10 1 0 -3.873066 -0.275152 0.407518 11 1 0 -2.975470 1.293165 0.154184 12 6 0 1.870288 0.453995 0.169297 13 1 0 1.890294 1.530739 0.166426 14 6 0 2.956421 -0.218845 -0.146576 15 1 0 3.873079 0.274878 -0.407559 16 1 0 2.975076 -1.293305 -0.154905 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9074302 1.3637780 1.3465387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0925918385 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000015 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535264 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000032957 0.000022298 0.000021248 2 1 0.000008361 0.000011193 -0.000002142 3 1 -0.000022567 0.000008648 0.000013139 4 6 -0.000015947 -0.000017259 -0.000030833 5 1 -0.000005375 0.000006093 0.000005811 6 1 0.000001779 0.000005739 -0.000013224 7 6 0.000017913 -0.000036104 -0.000015500 8 1 -0.000004016 -0.000000530 0.000007628 9 6 -0.000049005 0.000008793 -0.000013698 10 1 0.000016746 0.000000948 0.000002188 11 1 0.000018912 0.000004141 0.000009514 12 6 0.000030831 -0.000023964 -0.000022311 13 1 -0.000001258 -0.000001448 0.000007353 14 6 -0.000060179 0.000015586 0.000024885 15 1 0.000009523 -0.000002689 0.000002947 16 1 0.000021325 -0.000001445 0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060179 RMS 0.000018984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037782 RMS 0.000010823 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 16 17 18 19 20 21 DE= -1.49D-06 DEPred=-1.57D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 4.1433D+00 5.9170D-02 Trust test= 9.48D-01 RLast= 1.97D-02 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00181 0.00204 0.00238 0.01778 0.02148 Eigenvalues --- 0.02794 0.03591 0.03710 0.04083 0.04326 Eigenvalues --- 0.04608 0.05002 0.05370 0.08907 0.09376 Eigenvalues --- 0.12630 0.12804 0.14450 0.15524 0.15993 Eigenvalues --- 0.16000 0.16056 0.16219 0.18256 0.20958 Eigenvalues --- 0.21746 0.24771 0.28275 0.29226 0.32064 Eigenvalues --- 0.36570 0.37078 0.37160 0.37230 0.37231 Eigenvalues --- 0.37234 0.37244 0.37254 0.37330 0.37517 Eigenvalues --- 0.55093 0.68543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.20989931D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85290 0.09679 0.03714 0.00459 0.00858 Iteration 1 RMS(Cart)= 0.00041453 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00001 0.00002 -0.00005 -0.00003 2.04989 R2 2.05134 0.00003 0.00001 0.00006 0.00007 2.05141 R3 2.93468 -0.00003 0.00003 -0.00014 -0.00011 2.93458 R4 2.85139 0.00000 -0.00001 0.00000 -0.00001 2.85137 R5 2.05143 -0.00001 0.00000 -0.00003 -0.00004 2.05139 R6 2.04988 0.00000 0.00001 0.00001 0.00002 2.04990 R7 2.85133 0.00002 0.00006 0.00002 0.00007 2.85140 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R9 2.48718 -0.00001 0.00000 -0.00004 -0.00003 2.48714 R10 2.02838 0.00000 0.00001 0.00000 0.00001 2.02839 R11 2.03081 -0.00001 0.00000 -0.00001 -0.00002 2.03080 R12 2.03511 0.00000 -0.00001 0.00002 0.00000 2.03511 R13 2.48711 0.00004 0.00003 0.00002 0.00005 2.48715 R14 2.02839 0.00000 0.00002 -0.00001 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00001 0.00000 2.03080 A1 1.87999 0.00000 0.00002 -0.00005 -0.00004 1.87995 A2 1.90952 -0.00001 -0.00008 0.00001 -0.00007 1.90944 A3 1.91942 -0.00001 -0.00001 -0.00008 -0.00009 1.91933 A4 1.89090 0.00000 -0.00001 0.00003 0.00002 1.89092 A5 1.91939 0.00000 0.00008 0.00001 0.00009 1.91948 A6 1.94331 0.00002 0.00001 0.00008 0.00009 1.94339 A7 1.89086 0.00001 0.00000 0.00004 0.00004 1.89090 A8 1.90950 -0.00001 0.00003 -0.00010 -0.00007 1.90943 A9 1.94345 -0.00001 -0.00001 -0.00006 -0.00007 1.94338 A10 1.88003 0.00000 0.00003 -0.00010 -0.00007 1.87995 A11 1.91944 0.00000 -0.00002 0.00009 0.00006 1.91950 A12 1.91925 0.00001 -0.00002 0.00012 0.00010 1.91936 A13 2.01602 -0.00002 -0.00001 -0.00007 -0.00008 2.01595 A14 2.17827 0.00002 0.00002 0.00009 0.00011 2.17838 A15 2.08875 0.00000 -0.00002 -0.00001 -0.00003 2.08872 A16 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12625 0.00000 0.00000 -0.00002 -0.00002 2.12623 A18 2.02995 0.00000 0.00000 0.00001 0.00001 2.02996 A19 2.01592 0.00000 0.00003 -0.00001 0.00002 2.01594 A20 2.17830 0.00001 -0.00005 0.00016 0.00011 2.17841 A21 2.08883 -0.00001 0.00001 -0.00015 -0.00014 2.08869 A22 2.12700 0.00000 0.00001 -0.00002 0.00000 2.12700 A23 2.12624 0.00000 0.00000 -0.00001 -0.00001 2.12623 A24 2.02994 0.00000 -0.00001 0.00003 0.00001 2.02995 D1 1.09656 0.00000 -0.00003 0.00017 0.00014 1.09670 D2 -3.14157 0.00000 0.00002 0.00002 0.00004 -3.14153 D3 -1.01641 0.00000 0.00001 0.00007 0.00008 -1.01633 D4 -3.14158 0.00000 -0.00006 0.00012 0.00007 -3.14151 D5 -1.09652 -0.00001 -0.00001 -0.00002 -0.00003 -1.09655 D6 1.02864 0.00000 -0.00002 0.00003 0.00001 1.02865 D7 -1.02873 0.00001 0.00003 0.00021 0.00024 -1.02849 D8 1.01633 0.00000 0.00008 0.00006 0.00014 1.01647 D9 3.14149 0.00001 0.00007 0.00011 0.00018 -3.14151 D10 3.04215 0.00000 -0.00062 -0.00021 -0.00083 3.04133 D11 -0.11759 0.00000 -0.00090 0.00026 -0.00064 -0.11824 D12 0.97460 0.00000 -0.00068 -0.00010 -0.00079 0.97381 D13 -2.18515 0.00000 -0.00096 0.00036 -0.00060 -2.18575 D14 -1.12150 -0.00001 -0.00072 -0.00020 -0.00092 -1.12242 D15 2.00194 0.00000 -0.00100 0.00027 -0.00074 2.00120 D16 1.12187 0.00000 0.00066 -0.00032 0.00034 1.12221 D17 -2.00187 0.00001 0.00086 -0.00016 0.00070 -2.00117 D18 -0.97429 0.00000 0.00068 -0.00039 0.00029 -0.97400 D19 2.18515 0.00000 0.00089 -0.00023 0.00066 2.18581 D20 -3.04183 0.00000 0.00068 -0.00040 0.00028 -3.04155 D21 0.11762 0.00000 0.00088 -0.00024 0.00064 0.11826 D22 -3.12618 0.00001 0.00039 -0.00017 0.00023 -3.12595 D23 0.01943 -0.00002 -0.00001 -0.00048 -0.00049 0.01894 D24 -0.00344 0.00001 0.00010 0.00032 0.00042 -0.00303 D25 -3.14102 -0.00002 -0.00030 0.00001 -0.00030 -3.14132 D26 3.12593 0.00001 -0.00019 0.00031 0.00012 3.12605 D27 -0.01851 -0.00002 -0.00032 -0.00049 -0.00081 -0.01933 D28 0.00288 0.00001 0.00003 0.00048 0.00050 0.00338 D29 -3.14156 -0.00002 -0.00010 -0.00033 -0.00043 3.14119 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-4.809162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.553 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7152 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4072 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9745 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3409 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9732 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3432 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3381 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.406 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3514 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7176 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9759 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.9652 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5097 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.8059 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6764 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.867 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.825 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3076 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.5037 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.8076 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8682 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8247 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3069 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8282 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.9987 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -58.2359 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.9992 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.826 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 58.9368 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.9418 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2313 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -180.0059 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.3026 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -6.7376 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 55.8403 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -125.1999 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.2574 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 114.7025 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 64.2786 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -114.6987 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -55.8227 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 125.2 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -174.2838 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 6.7389 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.1169 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 1.113 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.1973 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -179.9675 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 179.1024 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -1.0607 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1648 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 180.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401760 0.735072 0.078654 2 1 0 -0.544228 -0.331642 -0.057563 3 1 0 -1.343575 1.153166 0.420033 4 6 0 0.667427 0.976550 1.178760 5 1 0 1.609264 0.558434 0.837314 6 1 0 0.809859 2.043248 1.314974 7 6 0 0.001430 1.372284 -1.228305 8 1 0 0.073688 2.446737 -1.217614 9 6 0 0.278494 0.711502 -2.332331 10 1 0 0.574529 1.213195 -3.233884 11 1 0 0.217245 -0.360270 -2.381809 12 6 0 0.264360 0.339542 2.485823 13 1 0 0.192439 -0.734935 2.475274 14 6 0 -0.012634 1.000437 3.589756 15 1 0 -0.308810 0.498881 4.491342 16 1 0 0.047789 2.072267 3.638855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084772 0.000000 3 H 1.085521 1.752629 0.000000 4 C 1.552967 2.169785 2.156615 0.000000 5 H 2.156614 2.496110 3.040902 1.085570 0.000000 6 H 2.169754 3.059005 2.496086 1.084752 1.752678 7 C 1.508888 2.138163 2.138707 2.528659 2.741216 8 H 2.199127 3.073586 2.522667 2.873428 3.185344 9 C 2.505225 2.634310 3.225164 3.542496 3.441080 10 H 3.486352 3.705018 4.127207 4.419961 4.251358 11 H 2.763480 2.445973 3.546402 3.829804 3.625533 12 C 2.528759 2.751929 2.741337 1.508859 2.138752 13 H 2.873635 2.668442 3.185636 2.199032 2.522520 14 C 3.542551 3.919178 3.441202 2.505186 3.225190 15 H 4.419982 4.630089 4.251398 3.486317 4.127284 16 H 3.829519 4.448906 3.625115 2.763443 3.546621 6 7 8 9 10 6 H 0.000000 7 C 2.751730 0.000000 8 H 2.668100 1.076933 0.000000 9 C 3.919022 1.316158 2.072578 0.000000 10 H 4.629955 2.091913 2.416157 1.073374 0.000000 11 H 4.449078 2.092580 3.042244 1.074660 1.824685 12 C 2.138006 3.863992 4.265217 4.832511 5.794353 13 H 3.073403 4.265366 4.875917 5.021220 6.044476 14 C 2.634119 4.832409 5.020960 5.936274 6.852159 15 H 3.704835 5.794259 6.044223 6.852200 7.808306 16 H 2.445816 4.917456 4.870954 6.128619 6.946222 11 12 13 14 15 11 H 0.000000 12 C 4.917906 0.000000 13 H 4.871575 1.076933 0.000000 14 C 6.128944 1.316121 2.072592 0.000000 15 H 6.946588 2.091893 2.416212 1.073376 0.000000 16 H 6.495718 2.092539 3.042240 1.074654 1.824675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544046 0.170376 -0.527246 2 1 0 -0.649559 1.247458 -0.601352 3 1 0 -0.210347 -0.196050 -1.493027 4 6 0 0.544028 -0.170192 0.527181 5 1 0 0.210263 0.196256 1.492985 6 1 0 0.649539 -1.247257 0.601252 7 6 0 -1.870208 -0.454027 -0.169253 8 1 0 -1.890074 -1.530772 -0.166043 9 6 0 -2.956438 0.218699 0.146683 10 1 0 -3.873066 -0.275152 0.407518 11 1 0 -2.975470 1.293165 0.154184 12 6 0 1.870288 0.453995 0.169297 13 1 0 1.890294 1.530739 0.166426 14 6 0 2.956421 -0.218845 -0.146576 15 1 0 3.873079 0.274878 -0.407559 16 1 0 2.975076 -1.293305 -0.154905 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9074302 1.3637780 1.3465387 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05403 -0.97642 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63807 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52795 -0.49668 -0.48258 Alpha occ. eigenvalues -- -0.46367 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28204 0.28621 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33425 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43781 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60385 0.60433 0.85537 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94067 0.98692 0.99997 1.01559 1.01845 Alpha virt. eigenvalues -- 1.09463 1.10507 1.11894 1.12370 1.12455 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27303 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39600 1.42244 Alpha virt. eigenvalues -- 1.43029 1.46181 1.62115 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76260 1.81096 1.98570 2.16356 2.22776 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462871 0.391654 0.382641 0.234632 -0.049127 -0.043489 2 H 0.391654 0.499255 -0.022578 -0.043486 -0.001045 0.002812 3 H 0.382641 -0.022578 0.500991 -0.049122 0.003367 -0.001044 4 C 0.234632 -0.043486 -0.049122 5.462911 0.382648 0.391657 5 H -0.049127 -0.001045 0.003367 0.382648 0.500987 -0.022574 6 H -0.043489 0.002812 -0.001044 0.391657 -0.022574 0.499273 7 C 0.273836 -0.049619 -0.045521 -0.082164 0.000961 -0.000105 8 H -0.040141 0.002210 -0.000550 -0.000141 0.000209 0.001404 9 C -0.080095 0.001785 0.000948 0.000763 0.000917 0.000182 10 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 11 H -0.001949 0.002262 0.000058 0.000056 0.000061 0.000003 12 C -0.082138 -0.000104 0.000961 0.273818 -0.045513 -0.049648 13 H -0.000139 0.001403 0.000209 -0.040152 -0.000552 0.002211 14 C 0.000763 0.000182 0.000916 -0.080100 0.000948 0.001786 15 H -0.000070 0.000000 -0.000010 0.002628 -0.000059 0.000055 16 H 0.000056 0.000003 0.000061 -0.001950 0.000058 0.002263 7 8 9 10 11 12 1 C 0.273836 -0.040141 -0.080095 0.002628 -0.001949 -0.082138 2 H -0.049619 0.002210 0.001785 0.000055 0.002262 -0.000104 3 H -0.045521 -0.000550 0.000948 -0.000059 0.000058 0.000961 4 C -0.082164 -0.000141 0.000763 -0.000070 0.000056 0.273818 5 H 0.000961 0.000209 0.000917 -0.000010 0.000061 -0.045513 6 H -0.000105 0.001404 0.000182 0.000000 0.000003 -0.049648 7 C 5.268831 0.398240 0.544574 -0.051141 -0.054799 0.004458 8 H 0.398240 0.459293 -0.040982 -0.002115 0.002309 -0.000032 9 C 0.544574 -0.040982 5.195554 0.396009 0.399799 -0.000055 10 H -0.051141 -0.002115 0.396009 0.466159 -0.021670 0.000001 11 H -0.054799 0.002309 0.399799 -0.021670 0.469531 -0.000001 12 C 0.004458 -0.000032 -0.000055 0.000001 -0.000001 5.268823 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398237 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544587 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054805 13 14 15 16 1 C -0.000139 0.000763 -0.000070 0.000056 2 H 0.001403 0.000182 0.000000 0.000003 3 H 0.000209 0.000916 -0.000010 0.000061 4 C -0.040152 -0.080100 0.002628 -0.001950 5 H -0.000552 0.000948 -0.000059 0.000058 6 H 0.002211 0.001786 0.000055 0.002263 7 C -0.000032 -0.000055 0.000001 -0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398237 0.544587 -0.051141 -0.054805 13 H 0.459303 -0.040975 -0.002116 0.002310 14 C -0.040975 5.195537 0.396010 0.399805 15 H -0.002116 0.396010 0.466154 -0.021670 16 H 0.002310 0.399805 -0.021670 0.469533 Mulliken charges: 1 1 C -0.451930 2 H 0.215210 3 H 0.228731 4 C -0.451927 5 H 0.228724 6 H 0.215214 7 C -0.207462 8 H 0.220294 9 C -0.419400 10 H 0.210214 11 H 0.204339 12 C -0.207448 13 H 0.220291 14 C -0.419406 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007989 4 C -0.007989 7 C 0.012832 9 C -0.004847 12 C 0.012842 14 C -0.004850 Electronic spatial extent (au): = 910.3132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0007 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8994 YY= -36.1948 ZZ= -42.0926 XY= -0.0370 XZ= -1.6266 YZ= 0.2415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1629 YY= 2.8674 ZZ= -3.0303 XY= -0.0370 XZ= -1.6266 YZ= 0.2415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0057 YYY= -0.0002 ZZZ= -0.0013 XYY= -0.0007 XXY= 0.0015 XXZ= -0.0074 XZZ= 0.0013 YZZ= 0.0002 YYZ= -0.0010 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2045 YYYY= -93.2286 ZZZZ= -87.8000 XXXY= 3.9177 XXXZ= -36.2135 YYYX= -1.7139 YYYZ= 0.1378 ZZZX= -1.0221 ZZZY= 1.3283 XXYY= -183.2136 XXZZ= -217.9088 YYZZ= -33.4087 XXYZ= -1.2152 YYXZ= -0.6199 ZZXY= -0.2030 N-N= 2.130925918385D+02 E-N=-9.643601329315D+02 KE= 2.312828519460D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C6H10|SHP13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.4017604365,0.7350720541,0.0786541052|H,-0.5442279 096,-0.3316417078,-0.0575625244|H,-1.3435749084,1.1531661385,0.4200329 463|C,0.6674272489,0.9765495175,1.1787596029|H,1.6092640055,0.55843387 05,0.8373144005|H,0.8098591893,2.0432482446,1.3149740491|C,0.001429603 2,1.37228397,-1.228304891|H,0.0736875929,2.4467373324,-1.2176143037|C, 0.2784935136,0.7115021205,-2.3323310349|H,0.5745290079,1.2131948437,-3 .2338842076|H,0.2172449662,-0.3602697157,-2.3818094782|C,0.2643596336, 0.3395424597,2.4858230746|H,0.1924393769,-0.7349347481,2.4752738062|C, -0.0126338782,1.0004366372,3.5897555204|H,-0.3088098066,0.4988809389,4 .4913418988|H,0.0477893612,2.0722669338,3.6388550059||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6925353|RMSD=4.832e-009|RMSF=1.898e-005|Dip ole=-0.0002674,0.0000156,-0.0000603|Quadrupole=-2.2470689,2.1292954,0. 1177735,0.135909,-1.2123889,0.1621857|PG=C01 [X(C6H10)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:53:09 2015.